Gaussian 16 GINC-EXP-1-13 SEFOFDAU min nm2166_B irc ( for irc NM1549 (sub 2.17 from nm1243 for ts (from s can nm1140 freeze 12 at 2.2 and scan 5 6 (took nm1128.com and change d both to p(ch3)2)))) ES64L-G16RevC.01 8-Sep-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 39 39 87 87 400 (5D, 7F) def2SVP 111 111 C1[X(C16H19Cl2NPd)] C1[X(C16H19Cl2NPd)] RMN15 def2SVP FTS # opt=(calcfc,ts,noeigen) freq def2svp mn15 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 0 0 0 0 383.50389999999993 AuxInfo=1/1/N:6,4,5,36,2,3,32,34,1,15,30,31,14,29;22,20,21;18;19;17/E:(7,8)(11,12);;;;/CRV:2.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3;2.2,3.1;;;/rA:39CCC3CCCHHHHHHHC3C3HPdClClC2N2CHHHHHHC3C3C3C3HC3HC3HHH/rB:s1;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s3s14;s15;s4;s17;s17;;s17s20;s20;s22;s22;s22;s2;s3;s1;s14;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=phenyl_c4_35_ts2_scan_B_ts.log mem=64GB nprocshared=20 # 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 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 14 14 15 17 17 17 20 20 22 22 22 29 29 30 30 31 31 32 32 34 34 36 7 14 28 4 8 26 5 15 27 6 9 17 6 10 11 12 13 15 29 16 18 19 21 21 22 23 24 25 30 31 32 33 34 35 36 37 36 38 39 1.0906 1.3989 1.0918 1.4551 1.0969 1.0973 1.5091 1.3543 1.0962 1.5189 1.1 2.0587 1.5391 1.1075 1.0987 1.1007 1.1007 1.456 1.4723 1.0941 2.3138 2.3379 2.0858 1.1532 1.4545 1.098 1.098 1.0981 1.4074 1.4082 1.3922 1.0922 1.3927 1.0928 1.3977 1.0918 1.397 1.0916 1.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 7 14 4 4 8 5 5 15 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 5 5 12 1 1 15 3 3 14 4 4 18 19 20 20 20 23 23 24 14 14 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 15 15 15 17 17 17 17 22 22 22 22 22 22 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 14 28 28 8 26 26 15 27 27 6 9 17 9 17 17 6 10 11 10 11 11 5 12 13 12 13 13 15 29 29 14 16 16 18 19 21 21 23 24 25 24 25 25 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 118.6713 114.1859 117.2852 114.8191 115.513 112.4632 131.7774 114.3838 113.7864 119.6292 112.7161 91.7321 112.4797 113.8448 103.5865 115.3507 110.2021 106.9485 110.0098 108.7425 105.024 114.6678 107.2214 109.5632 108.2046 110.3564 106.4508 122.7479 119.6405 117.3891 129.934 116.1357 113.9207 87.4784 91.536 91.228 89.9612 109.9055 109.9107 109.9044 109.14 108.9368 109.0194 121.4306 119.7105 118.8192 120.5272 119.7289 119.7119 120.517 119.455 119.9754 120.0618 119.8183 120.1198 120.0444 119.7677 120.1868 120.0187 119.9724 120.0089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A62 A63 A64 A65 A66 A67 A68 A69 4 18 21 17 4 18 21 17 17 17 20 21 17 17 20 21 21 19 22 20 21 19 22 20 19 21 39 39 19 21 39 39 -1 -1 -1 -1 -2 -2 -2 -2 181.4972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.1892 180.1053 181.7448 177.128 176.036 180.0813 178.7346 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 7 7 28 28 8 8 8 26 26 26 15 15 15 27 27 27 5 5 27 27 2 2 2 9 9 9 17 17 17 2 2 6 6 9 9 3 3 3 10 10 10 11 11 11 1 1 29 29 1 1 15 15 18 18 18 19 19 19 14 14 31 31 14 14 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 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 4 4 4 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 17 17 17 17 17 17 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 15 15 15 15 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 15 15 15 15 29 29 29 29 22 22 22 22 22 22 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 15 29 15 29 6 9 17 6 9 17 6 10 11 6 10 11 14 16 14 16 5 12 13 5 12 13 5 12 13 18 19 18 19 18 19 4 12 13 4 12 13 4 12 13 3 16 3 16 30 31 30 31 23 24 25 23 24 25 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 21.259 -164.3054 165.109 -20.4555 45.0402 -179.3196 -73.8074 178.447 -45.9129 59.5993 60.6135 -64.6825 -178.3167 -116.542 118.162 4.5278 7.1284 -174.0864 -175.7029 3.0823 71.7734 -168.076 -52.9383 -63.9628 56.1878 171.3255 178.5953 -61.2541 53.8836 -101.5833 74.395 134.7657 -49.256 12.2936 -171.7282 -91.4061 148.9899 32.8865 33.9891 -85.6149 158.2817 148.5015 28.8975 -87.2059 15.7908 -163.0161 -158.7627 22.4304 37.2027 -140.4795 -148.0672 34.2505 -140.137 -20.5811 99.7685 43.8024 163.3583 -76.2921 -178.1973 3.8642 -0.495 -178.4334 177.2236 -0.1389 -0.5192 -177.8817 0.952 -178.9297 178.8908 -0.9909 1.0744 -178.5385 178.4232 -1.1897 -0.395 179.5266 179.4864 -0.592 -0.6156 179.4627 178.9956 -0.926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 424 A 400 A 697 424 1949.4539816995 39 1.00e+00 60 F Berny optimization. saddle point Step number 152 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04327 0.00005 0.00132 0.00347 0.00469 0.00724 0.01022 0.01167 0.01514 0.01614 0.01781 0.01847 0.01905 0.02076 0.02237 0.02386 0.02430 0.02590 0.02618 0.02672 0.02746 0.02753 0.02826 0.02910 0.02973 0.03298 0.03662 0.03774 0.04149 0.04719 0.04865 0.05294 0.05612 0.05764 0.06344 0.06589 0.06798 0.07046 0.07344 0.08456 0.08918 0.09615 0.09822 0.10296 0.10518 0.10546 0.10870 0.11065 0.11238 0.11486 0.11832 0.11866 0.12019 0.12071 0.12118 0.12336 0.12493 0.12911 0.13144 0.14280 0.15261 0.15734 0.15911 0.16149 0.16965 0.17473 0.17923 0.18252 0.19076 0.19338 0.25354 0.26010 0.26679 0.28481 0.29012 0.30138 0.30567 0.33285 0.33531 0.34279 0.34504 0.34857 0.34934 0.35331 0.35349 0.35763 0.35816 0.35896 0.36026 0.36217 0.36497 0.36853 0.36955 0.37014 0.37068 0.37182 0.37247 0.37399 0.37580 0.38336 0.43134 0.43584 0.46259 0.48453 0.48919 0.52787 0.55684 0.66255 1.35754 1.56250 2.60358 1.264960359e-14 0.00000000e+00 Linear search 1 2 0.00026767 0.00000014 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.06115 2.65713 2.06361 2.76837 2.07459 2.07527 2.84969 2.56237 2.07170 2.87392 2.07962 3.87316 2.90963 2.09254 2.07629 2.07993 2.08070 2.74591 2.77888 2.06681 4.37223 4.42693 3.95007 2.17940 2.74892 2.07488 2.07508 2.07500 2.66043 2.66221 2.63043 2.06373 2.63099 2.06478 2.64136 2.06302 2.64048 2.06278 2.06371 2.06252 1.98393 2.03967 1.98540 2.01029 1.94082 2.30281 1.99582 1.98353 2.07520 1.96014 1.64363 1.95580 1.97326 1.81679 2.01029 1.92441 1.86640 1.92072 1.89836 1.83439 2.00934 1.87057 1.90954 1.88560 1.92350 1.85847 2.13951 2.08798 2.05173 2.26391 2.02710 1.99202 1.53049 1.59173 1.59253 1.57084 1.91946 1.91735 1.91863 1.90366 1.90414 1.90036 2.11754 2.09106 2.07396 2.10346 2.09048 2.08866 2.10314 2.08554 2.09350 2.09516 2.09139 2.09664 2.09502 2.09048 2.09766 2.09539 2.09362 2.09417 3.16256 3.16337 3.14362 3.16990 3.09944 3.08583 3.14243 3.11570 0.40183 -2.83772 2.87027 -0.36928 0.80483 3.13736 -1.27676 3.07474 -0.87592 0.99314 1.07157 -1.11473 -3.10003 -2.01752 2.07937 0.09406 0.12344 -3.03854 -3.07037 0.05084 1.21435 -2.97106 -0.96268 -1.12003 0.97774 2.98612 3.11652 -1.06889 0.93949 -1.83440 1.25053 2.28637 -0.91188 0.15965 -3.03861 -1.57894 2.61476 0.59078 0.60927 -1.48023 2.77898 2.61015 0.52065 -1.50332 0.24162 -2.87992 -2.80393 0.35771 0.64248 -2.46053 -2.59219 0.58798 3.12853 -1.06827 1.02272 0.04226 2.12863 -2.06356 -3.11425 0.06434 -0.01086 -3.11546 3.09586 0.00236 -0.00811 -3.10162 0.01847 -3.12197 3.12310 -0.01734 0.01943 -3.11514 3.11272 -0.02185 -0.00709 3.13240 3.13335 -0.01035 -0.01182 3.13188 3.12272 -0.01676 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00009 0.00014 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00005 0.00006 0.00005 0.00006 0.00007 0.00006 -0.00002 -0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00003 0.00004 0.00004 0.00002 0.00003 -0.00110 -0.00100 -0.00111 -0.00109 -0.00098 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.06115 2.65713 2.06361 2.76838 2.07459 2.07527 2.84969 2.56237 2.07170 2.87392 2.07962 3.87316 2.90963 2.09254 2.07629 2.07993 2.08070 2.74591 2.77888 2.06681 4.37223 4.42693 3.95007 2.17940 2.74892 2.07488 2.07508 2.07500 2.66043 2.66221 2.63043 2.06373 2.63099 2.06478 2.64136 2.06302 2.64048 2.06278 2.06371 2.06253 1.98393 2.03967 1.98540 2.01028 1.94082 2.30281 1.99583 1.98353 2.07520 1.96014 1.64363 1.95579 1.97327 1.81680 2.01027 1.92442 1.86640 1.92072 1.89836 1.83439 2.00934 1.87057 1.90954 1.88560 1.92350 1.85847 2.13952 2.08798 2.05173 2.26391 2.02710 1.99202 1.53049 1.59172 1.59251 1.57086 1.91950 1.91736 1.91859 1.90368 1.90414 1.90034 2.11754 2.09105 2.07396 2.10346 2.09048 2.08866 2.10314 2.08554 2.09350 2.09516 2.09139 2.09664 2.09502 2.09048 2.09766 2.09539 2.09362 2.09417 3.16258 3.16337 3.14360 3.16993 3.09944 3.08582 3.14252 3.11584 0.40186 -2.83771 2.87029 -0.36927 0.80484 3.13736 -1.27676 3.07473 -0.87592 0.99314 1.07162 -1.11466 -3.09998 -2.01747 2.07943 0.09412 0.12342 -3.03855 -3.07040 0.05083 1.21433 -2.97108 -0.96269 -1.12005 0.97772 2.98611 3.11650 -1.06891 0.93948 -1.83437 1.25055 2.28640 -0.91187 0.15967 -3.03860 -1.57895 2.61474 0.59076 0.60925 -1.48025 2.77896 2.61014 0.52064 -1.50334 0.24160 -2.87996 -2.80394 0.35769 0.64252 -2.46049 -2.59217 0.58800 3.12743 -1.06927 1.02161 0.04117 2.12765 -2.06465 -3.11425 0.06434 -0.01086 -3.11546 3.09586 0.00236 -0.00811 -3.10162 0.01847 -3.12197 3.12310 -0.01734 0.01943 -3.11514 3.11272 -0.02185 -0.00709 3.13239 3.13335 -0.01035 -0.01183 3.13188 3.12272 -0.01676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001905 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.771472e-10 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 14 14 15 17 17 17 20 20 22 22 22 29 29 30 30 31 31 32 32 34 34 36 7 14 28 4 8 26 5 15 27 6 9 17 6 10 11 12 13 15 29 16 18 19 21 21 22 23 24 25 30 31 32 33 34 35 36 37 36 38 39 1.0907 1.4061 1.092 1.465 1.0978 1.0982 1.508 1.3559 1.0963 1.5208 1.1005 2.0496 1.5397 1.1073 1.0987 1.1006 1.1011 1.4531 1.4705 1.0937 2.3137 2.3426 2.0903 1.1533 1.4547 1.098 1.0981 1.098 1.4078 1.4088 1.392 1.0921 1.3923 1.0926 1.3977 1.0917 1.3973 1.0916 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 7 14 4 4 8 5 5 15 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 5 5 12 1 1 15 3 3 14 4 4 18 19 20 20 20 23 23 24 14 14 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 15 15 15 17 17 17 17 22 22 22 22 22 22 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 14 28 28 8 26 26 15 27 27 6 9 17 9 17 17 6 10 11 10 11 11 5 12 13 12 13 13 15 29 29 14 16 16 18 19 21 21 23 24 25 24 25 25 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 118.1739 113.671 116.8645 113.7551 115.181 111.2011 131.9413 114.3523 113.648 118.9 112.3079 94.1731 112.0589 113.0597 104.0945 115.181 110.2606 106.9367 110.0494 108.7679 105.1029 115.1269 107.1758 109.4084 108.0368 110.2087 106.4826 122.5849 119.6326 117.5554 129.7126 116.1442 114.1342 87.6907 91.1992 91.2453 90.0024 109.9772 109.856 109.9293 109.0714 109.099 108.8828 121.326 119.8087 118.8293 120.5193 119.7756 119.6714 120.5012 119.4929 119.9485 120.0439 119.8277 120.1285 120.0358 119.7758 120.1872 120.0571 119.9558 119.987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 A63 A64 A65 A66 A67 A68 4 18 21 17 4 18 21 17 17 20 21 17 17 20 21 19 22 20 21 19 22 19 21 39 39 19 21 39 -1 -1 -1 -1 -2 -2 -2 181.2016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.2477 180.1159 181.6219 177.5846 176.8052 180.0477 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 7 7 28 28 8 8 8 26 26 26 15 15 15 27 27 27 5 5 27 27 2 2 2 9 9 9 17 17 17 2 2 6 6 9 9 3 3 3 10 10 10 11 11 11 1 1 29 29 1 1 15 15 18 18 18 19 19 19 14 14 31 31 14 14 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 1 1 1 1 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 4 4 4 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 17 17 17 17 17 17 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 15 15 15 15 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 15 15 15 15 29 29 29 29 22 22 22 22 22 22 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 15 29 15 29 6 9 17 6 9 17 6 10 11 6 10 11 14 16 14 16 5 12 13 5 12 13 5 12 13 18 19 18 19 18 19 4 12 13 4 12 13 4 12 13 3 16 3 16 30 31 30 31 23 24 25 23 24 25 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 23.0233 -162.5893 164.4543 -21.1582 46.1135 179.7577 -73.1532 176.1694 -50.1864 56.9027 61.3963 -63.8692 -177.6186 -115.5957 119.1388 5.3894 7.0723 -174.0957 -175.9193 2.9127 69.5773 -170.2294 -55.1572 -64.1731 56.0202 171.0923 178.5636 -61.2431 53.8291 -105.1031 71.6504 130.9994 -52.2471 9.1472 -174.0993 -90.4664 149.8144 33.8492 34.9085 -84.8107 159.2241 149.5505 29.8313 -86.1339 13.8441 -165.007 -160.6535 20.4954 36.8116 -140.978 -148.5218 33.6886 179.2518 -61.2076 58.5974 2.4212 121.9618 -118.2332 -178.4331 3.6867 -0.6224 -178.5026 177.3799 0.135 -0.4648 -177.7097 1.0581 -178.8759 178.9406 -0.9935 1.1133 -178.4844 178.3457 -1.252 -0.406 179.4731 179.5278 -0.5931 -0.6775 179.4435 178.9186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.000000 1.847400 0.000000 3.100127 3.553569 0.000000 2.701706 1.455085 3.435861 0.000000 3.224714 3.278361 1.509054 2.574383 0.000000 3.393163 2.570963 2.575840 1.518948 1.539103 0.000000 1.090626 2.349842 2.905998 2.604732 2.689391 3.127363 0.000000 2.407478 1.096895 3.529780 2.158791 3.584510 2.826089 3.109490 0.000000 2.919834 2.136260 3.976990 1.100045 2.899581 2.189763 2.510506 3.085160 0.000000 2.928401 3.343507 2.158269 2.668147 1.107509 2.182191 2.081583 3.931523 2.584815 0.000000 4.303090 4.319224 2.109785 3.437769 1.098750 2.159360 3.684378 4.581887 3.667650 1.750633 0.000000 4.359392 3.447068 3.434167 2.123362 2.153791 1.100679 3.951103 3.773839 2.466034 2.669489 2.295801 0.000000 3.817901 2.808934 2.675121 2.153692 2.181506 1.100695 3.817243 2.623519 3.085551 3.072074 2.686752 1.763294 0.000000 1.398926 2.461804 2.546735 3.386627 3.297314 3.626196 2.147202 2.396143 3.926667 3.369549 4.315411 4.708656 3.704237 0.000000 2.506134 3.262880 1.354331 3.706217 2.614329 3.317075 2.752143 3.066405 4.326668 3.001329 3.421812 4.348458 3.268389 1.456034 0.000000 3.419336 4.202066 2.082476 4.740893 3.536279 4.267271 3.759408 3.820287 5.410844 3.991334 4.176783 5.271605 4.040724 2.146848 1.094100 0.000000 4.331864 2.556714 5.238176 2.058742 4.441757 3.012302 4.499064 2.827464 2.551967 4.678135 5.135299 3.148602 3.117108 4.933747 5.391604 6.305517 0.000000 4.828667 3.579463 6.420353 3.028699 5.379005 4.290295 4.722639 4.369109 2.562131 5.132757 6.050056 4.233664 4.876960 5.914987 6.601667 7.637195 2.313817 0.000000 4.905322 3.230712 4.902389 3.156322 4.614670 3.261362 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7.653042 7.881321 9.938850 10.482178 11.306268 5.165062 5.297417 6.065070 2.099787 3.154560 1.098003 1.789380 0.000000 9.069965 7.293847 10.189284 7.233219 9.544777 8.039259 9.478772 7.174932 7.594042 9.862015 10.131607 7.962251 7.791456 9.532951 10.146592 10.857520 5.185996 5.793837 5.588328 2.099746 3.155814 1.098053 1.787159 1.788059 0.000000 2.241872 1.097320 4.579502 2.167217 4.265788 3.537427 2.813956 1.824032 2.479194 4.153556 5.302333 4.280842 3.828055 3.106624 4.171796 5.066830 2.666955 3.173582 3.766250 5.370832 4.312834 6.750177 7.403402 7.211106 6.929569 0.000000 4.159135 4.604239 1.096196 4.409862 2.201083 3.322651 3.942579 4.471412 4.956096 2.924272 2.283955 4.004681 3.261863 3.456159 2.057530 2.279127 6.120990 7.399054 5.536557 9.113477 8.029761 10.502002 10.643908 11.111261 10.971381 5.649540 0.000000 1.091762 2.316761 4.176535 3.365608 4.277159 4.329062 1.832230 2.913648 3.424406 3.870947 5.348786 5.239510 4.755009 2.132891 3.458030 4.242439 4.684863 4.858562 5.467746 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6.922184 7.065951 8.083605 8.175553 6.986156 3.783824 4.889221 4.818567 7.225783 8.131982 6.865982 9.426412 8.552017 10.607127 10.775599 11.498525 10.617555 4.859345 6.907248 3.925235 2.431032 1.391962 2.794286 0.000000 2.764828 3.953081 5.202427 5.241814 5.803154 6.024610 3.613553 4.092247 5.457395 5.524969 6.846499 7.036709 6.227132 2.733052 4.061263 4.367894 6.415255 6.879312 6.646680 9.036029 8.038348 10.341617 10.698194 11.097700 10.393239 3.795673 6.065008 2.117009 2.168337 1.092079 3.416849 2.152952 0.000000 4.840164 5.004399 5.553545 6.281193 6.619856 6.560341 5.832870 4.218489 7.084325 7.000829 7.513352 7.625271 6.084677 3.771915 4.306715 3.932582 6.926839 8.449194 5.803343 8.985990 8.153507 10.127929 10.077138 11.035076 10.321566 5.242064 6.020454 4.932543 2.431886 2.794514 1.392258 2.421263 3.886440 0.000000 3.949395 3.942094 3.665203 4.888723 4.777598 4.775709 4.732204 3.063273 5.800742 5.366921 5.560316 5.815155 4.195884 2.697346 2.631381 2.296193 5.774953 7.511002 4.465735 8.172710 7.238502 9.421964 9.381897 10.200225 9.823417 4.597719 4.040181 4.508131 2.166594 3.415159 1.092633 3.886562 4.320839 2.156638 0.000000 5.114021 5.473698 6.432788 6.873381 7.421271 7.383676 6.151510 4.877061 7.538786 7.625344 8.388558 8.457837 7.053774 4.276759 5.117703 4.843503 7.500277 8.739264 6.704316 9.494183 8.683730 10.609124 10.634331 11.547456 10.668173 5.465807 7.005462 4.908051 2.806794 2.416494 2.416251 1.397747 3.404340 1.397284 3.406385 0.000000 5.030545 5.755686 7.136214 7.191866 7.930120 7.984245 5.997745 5.550063 7.575263 7.829527 8.969604 9.031779 7.938712 4.661695 5.839914 5.803736 7.936280 8.621972 7.762042 10.027672 9.189857 11.166441 11.380475 12.068322 11.081824 5.456094 7.870999 4.412692 3.418574 2.154313 3.885931 1.091704 2.475630 3.411296 4.978260 2.162721 0.000000 5.768120 5.749206 6.112042 6.940635 7.217814 7.093061 6.732658 4.843361 7.827554 7.722124 8.035830 8.119926 6.473693 4.643328 4.958051 4.464428 7.429286 9.133631 6.004018 9.257252 8.499342 10.320184 10.153009 11.248484 10.548031 6.041105 6.447609 5.941945 3.419004 3.885944 2.153920 3.411599 4.977934 1.091578 2.479896 2.162825 4.314475 0.000000 6.178949 6.474293 7.493788 7.885104 8.497465 8.418553 7.223873 5.850280 8.558062 8.715709 9.456768 9.482599 8.043556 5.368768 6.181290 5.844275 8.373534 9.618337 7.502058 10.134409 9.401471 11.162643 11.133905 12.144423 11.160342 6.393817 8.027167 5.910278 3.898860 3.405375 3.405433 2.161180 4.304014 2.161097 4.307235 1.092066 2.491040 2.492028 0.000000 C16H19Cl2NPd 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 0 0 0 0 0 0 383.50389999999993 AuxInfo=1/1/N:6,4,5,36,2,3,32,34,1,15,30,31,14,29;22,20,21;18;19;17/E:(7,8)(11,12);;;;/CRV:2.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3;2.2,3.1;;;/rA:39CCC3CCCHHHHHHHC3C3HPdClClC2N2CHHHHHHC3C3C3C3HC3HC3HHH/rB:s1;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s3s14;s15;s4;s17;s17;;s17s20;s20;s22;s22;s22;s2;s3;s1;s14;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3525218 0.1285916 0.1151775 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 46. Keep R1 ints in memory in canonical form, NReq=3254462928. 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. 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. 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 2.72D-14 1.00D-09 XBig12= 1.20D-01 1.01D-01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.72D-14 1.00D-09 XBig12= 1.91D-02 3.87D-02. 114 vectors produced by pass 2 Test12= 2.72D-14 1.00D-09 XBig12= 7.61D-04 4.04D-03. 114 vectors produced by pass 3 Test12= 2.72D-14 1.00D-09 XBig12= 9.03D-06 3.42D-04. 114 vectors produced by pass 4 Test12= 2.72D-14 1.00D-09 XBig12= 4.96D-08 2.42D-05. 114 vectors produced by pass 5 Test12= 2.72D-14 1.00D-09 XBig12= 1.96D-10 1.01D-06. 84 vectors produced by pass 6 Test12= 2.72D-14 1.00D-09 XBig12= 6.24D-13 5.78D-08. 12 vectors produced by pass 7 Test12= 2.72D-14 1.00D-09 XBig12= 1.76D-15 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 780 with 120 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 34 35 36 37 38 39 6 6 6 6 6 6 1 1 1 1 1 1 1 6 6 1 46 17 17 6 7 6 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 -0.003813659 0.001862079 0.001840617 0.003813961 -0.001858461 -0.001841308 -0.000000474 0.000001182 -0.000002324 0.000003099 -0.000003724 0.000005434 -0.000001281 0.000001290 0.000003335 0.000001411 -0.000000959 -0.000003039 -0.000002558 -0.000000379 -0.000001278 0.000001599 -0.000000760 0.000001229 -0.000001798 0.000001245 0.000000542 0.000000804 -0.000000546 0.000000290 0.000000523 0.000000693 0.000001183 0.000000059 0.000000444 0.000000667 0.000001289 0.000000568 0.000001235 -0.000001179 -0.000004712 0.000002687 0.000002058 0.000001478 -0.000000828 -0.000000117 0.000000029 -0.000000137 0.000001085 0.000002837 0.000004862 -0.000000527 -0.000002298 -0.000000716 -0.000000523 -0.000000483 -0.000001327 -0.000001089 0.000000541 0.000000317 -0.000001124 0.000001022 0.000002189 0.000002184 -0.000001076 0.000001785 -0.000000530 0.000000965 0.000002271 -0.000000211 0.000000392 0.000002096 -0.000000322 -0.000000726 0.000002005 -0.000001546 -0.000001463 0.000000138 0.000001143 0.000000438 0.000000340 -0.000002028 -0.000002196 -0.000001619 0.000001780 0.000003717 -0.000003476 -0.000001023 -0.000002711 -0.000000611 0.000000145 -0.000000348 -0.000002531 0.000000006 0.000000814 -0.000001763 -0.000001400 -0.000000296 -0.000001458 0.000000306 0.000000940 -0.000001773 0.000000685 0.000000631 -0.000000586 -0.000000524 -0.000000549 -0.000001997 -0.000001047 -0.000000574 -0.000001786 0.000000637 0.000000602 -0.000001734 0.000000184 0.000000355 -0.000002931 0.003813961 0.000604754 7 -1721.93600917 PT176634.500S Thu Sep 8 16:04:23 2022 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 15 17 18 19 20 21 22 29 30 31 32 34 36 C C C C C C C C Pd Cl Cl C N C C C C C C C 0.158543 0.181459 -0.037876 -0.109627 0.108327 0.150307 -0.064909 0.018526 -0.117558 -0.331737 -0.339567 -0.279370 0.202963 0.324024 0.034853 -0.007843 0.031877 0.015515 0.022594 0.039499 -0.00000 -100.21553 -100.21063 -14.13218 -10.13394 -10.11646 -10.10932 -10.10222 -10.09576 -10.09136 -10.09093 -10.08870 -10.08838 -10.08763 -10.08516 -10.08428 -10.08311 -10.06734 -10.04043 -10.03859 -9.05989 -9.05531 -7.08372 -7.07965 -7.07612 -7.07590 -7.07126 -7.07106 -3.37912 -2.11539 -2.10719 -2.07859 -0.96031 -0.93819 -0.89946 -0.84782 -0.82766 -0.81855 -0.80970 -0.79804 -0.74766 -0.72406 -0.71924 -0.71568 -0.67446 -0.66921 -0.63375 -0.60416 -0.59373 -0.58014 -0.56292 -0.55032 -0.52944 -0.51452 -0.51058 -0.51048 -0.50742 -0.50163 -0.49874 -0.49271 -0.48796 -0.46268 -0.45710 -0.45104 -0.44424 -0.43093 -0.41886 -0.40845 -0.40720 -0.40292 -0.39973 -0.39755 -0.36949 -0.36224 -0.35783 -0.34802 -0.31931 -0.31873 -0.31840 -0.31014 -0.29217 -0.27502 -0.27397 -0.26508 -0.25546 -0.23310 -0.23026 -0.22214 -0.10962 -0.01292 -0.00958 0.00720 0.04183 0.05216 0.05386 0.07985 0.08404 0.08934 0.10103 0.10472 0.10603 0.11917 0.12673 0.13855 0.14303 0.14961 0.15670 0.16056 0.16883 0.16972 0.17209 0.17996 0.18503 0.19407 0.19845 0.20222 0.21322 0.21952 0.22201 0.23651 0.24220 0.24622 0.25700 0.26623 0.27570 0.28806 0.29150 0.30057 0.30427 0.32008 0.33509 0.33626 0.35238 0.35660 0.37361 0.37823 0.38608 0.39285 0.40440 0.42157 0.42414 0.43651 0.45411 0.45997 0.46535 0.47120 0.47616 0.47825 0.48278 0.48648 0.49627 0.50151 0.50580 0.50868 0.51509 0.51902 0.53122 0.54300 0.54590 0.55910 0.56645 0.57565 0.58888 0.59359 0.59904 0.60787 0.61620 0.61662 0.62484 0.63592 0.64582 0.65020 0.65640 0.66295 0.66450 0.66785 0.66926 0.66967 0.67148 0.67776 0.68280 0.68368 0.69382 0.69566 0.69959 0.70193 0.71269 0.71969 0.72714 0.73695 0.73797 0.74460 0.75091 0.75383 0.75628 0.76293 0.77140 0.78006 0.78407 0.79001 0.79540 0.80855 0.81353 0.82768 0.83449 0.84482 0.85693 0.87351 0.87923 0.89013 0.89102 0.89819 0.90728 0.90934 0.91287 0.92195 0.92842 0.93839 0.94168 0.94424 0.95211 0.95665 0.96836 0.97323 0.98797 0.99647 1.03479 1.04470 1.05396 1.06241 1.06317 1.07622 1.07840 1.09638 1.11708 1.13145 1.14685 1.16445 1.17175 1.18691 1.19928 1.20211 1.22229 1.23256 1.23685 1.24236 1.26082 1.27326 1.28212 1.28744 1.29339 1.29633 1.31323 1.33342 1.33809 1.35667 1.39493 1.41178 1.44693 1.47136 1.48005 1.49239 1.50562 1.50669 1.50853 1.53288 1.54859 1.55630 1.56316 1.57317 1.60594 1.60784 1.61507 1.62480 1.64796 1.65846 1.65934 1.66641 1.68348 1.68480 1.69614 1.70259 1.70765 1.71949 1.73055 1.73930 1.74800 1.76128 1.76289 1.76320 1.76713 1.77589 1.78325 1.80768 1.81076 1.82335 1.82881 1.83560 1.86348 1.86993 1.87643 1.87838 1.88661 1.89225 1.90600 1.91008 1.91399 1.94144 1.94335 1.95762 1.95921 1.97068 1.99226 1.99462 1.99926 2.01437 2.02574 2.02915 2.03065 2.03505 2.05004 2.06072 2.06628 2.09150 2.10378 2.11743 2.12624 2.13301 2.13953 2.14241 2.17002 2.19929 2.21587 2.22231 2.22503 2.22888 2.23693 2.24319 2.25302 2.25656 2.27691 2.29562 2.31047 2.31660 2.33326 2.34815 2.35837 2.36237 2.37504 2.39104 2.39349 2.39958 2.42616 2.42758 2.43737 2.44069 2.45160 2.46176 2.48016 2.48794 2.49681 2.51527 2.52892 2.53772 2.55419 2.56481 2.57796 2.58325 2.59840 2.62827 2.67057 2.67543 2.68317 2.69419 2.72782 2.75816 2.76143 2.76273 2.76758 2.77190 2.78058 2.80367 2.82636 2.85751 2.89216 2.90785 2.92156 2.94599 2.94856 2.97878 2.98812 2.99264 2.99941 3.00960 3.03770 3.04785 3.15812 3.22789 3.41278 3.49161 51.41664 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 34 35 36 37 38 39 C C C C C C H H H H H H H C C H Pd Cl Cl C N C H H H H H H C C C C H C H C H H H 0.099619 0.034869 -0.053474 -0.136308 0.078706 0.106632 0.029222 0.046248 0.027487 0.022564 0.007495 0.033945 0.003919 -0.066366 0.012263 0.005006 -0.119109 -0.334025 -0.345193 -0.281423 0.203269 0.086280 0.078856 0.078846 0.077443 0.087083 0.024766 0.038856 0.037716 0.003659 0.027839 0.017766 -0.008390 0.021715 0.007504 0.038992 -0.000639 0.002392 0.003969 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 472.685 10.161 330.466 19.887 5.983 322.483 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5160 -2.4305 -0.8373 6.0856 -102.4299 -124.7841 -153.3475 -17.9683 -11.7511 -6.4822 24.4239 2.0697 -26.4937 -17.9683 -11.7511 -6.4822 296.9397 -20.5250 2.9925 53.4580 -176.1480 -48.7950 -13.2919 -4.0344 -17.8520 7.8304 -7150.2312 -2497.8519 -1400.5040 -467.3657 -221.2097 -73.7718 -18.7487 -35.9003 -15.7934 -1375.7407 -1603.0773 -639.1439 -5.6298 -7.7695 -12.5969 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1721.9360092 6.366E-9 8.533E-7 19.0294641,2.6954789,-21.7249429,-11.8664236,-8.5473398,-1.87467 C01 [X(C16H19Cl2N1Pd1)] -2.1478165 -0.8758681 -0.5934527 0.000000030 -0.000000049 -0.000000137 -0.000000050 -0.000000235 0.000000412 0.000000801 0.000000292 -0.000000337 0.000000528 -0.000000009 0.000000304 0.000000304 0.000000350 0.000000612 0.000000315 -0.000000185 0.000000229 -0.000000089 -0.000000059 0.000000041 -0.000000178 0.000000174 -0.000000079 -0.000000185 -0.000000173 0.000000399 0.000000289 -0.000000359 0.000000382 0.000000702 0.000000161 0.000000730 0.000000503 -0.000000224 0.000000539 0.000000389 -0.000000125 0.000000453 -0.000000053 0.000000335 -0.000000311 0.000000310 0.000000350 -0.000000033 0.000000538 0.000000534 -0.000000436 -0.000000085 -0.000000751 0.000001403 -0.000000484 -0.000000926 0.000000808 0.000000267 0.000000011 0.000000403 0.000000504 0.000000464 -0.000000352 -0.000000673 -0.000001603 0.000001487 -0.000000105 0.000000860 -0.000003480 -0.000000079 -0.000003340 0.000000944 0.000000215 -0.000002004 0.000004336 -0.000001355 0.000001110 0.000001638 -0.000000332 -0.000000332 -0.000000078 0.000000862 0.000000286 -0.000000059 -0.000000323 -0.000000166 -0.000000291 -0.000000103 0.000000336 -0.000000486 -0.000000535 0.000000412 -0.000000769 0.000000229 0.000000482 -0.000000619 -0.000000510 0.000000454 -0.000001017 -0.000000522 0.000000206 -0.000000717 -0.000000011 0.000000651 -0.000000898 0.000000262 0.000000603 -0.000000520 -0.000000338 0.000000612 -0.000001080 -0.000000757 0.000000423 -0.000001164 0.000000131 0.000000755 -0.000000968 -0.000000412 0.000000678 -0.000001290 383.50389999999993 AuxInfo=1/1/N:6,4,5,36,2,3,32,34,1,15,30,31,14,29;22,20,21;18;19;17/E:(7,8)(11,12);;;;/CRV:2.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3;2.2,3.1;;;/rA:39CCC3CCCHHHHHHHC3C3HPdClClC2N2CHHHHHHC3C3C3C3HC3HC3HHH/rB:s1;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s3s14;s15;s4;s17;s17;;s17s20;s20;s22;s22;s22;s2;s3;s1;s14;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-1-13 SEFOFDAU min nm2166_B irc ( for irc NM1549 (sub 2.17 from nm1243 for ts (from s can nm1140 freeze 1 2 at 2.2 and scan 5 6 (took nm1128.com and change d both to p(ch3)2)))) ES64L-G16RevC.01 111 C1[X(C16H19Cl2NPd)] RMN15 def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.50389999999993 AuxInfo=1/1/N:6,4,5,36,2,3,32,34,1,15,30,31,14,29;22,20,21;18;19;17/E:(7,8)(11,12);;;;/CRV:2.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3;2.2,3.1;;;/rA:39CCC3CCCHHHHHHHC3C3HPdClClC2N2CHHHHHHC3C3C3C3HC3HC3HHH/rB:s1;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s3s14;s15;s4;s17;s17;;s17s20;s20;s22;s22;s22;s2;s3;s1;s14;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15/def2SVP Freq 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-73,116=1,140=1/1,2,3 4/5=101/1 5/5=2,38=6,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,30=1/3 99//99 min nm2166_B irc ( for irc NM1549 (sub 2.17 from nm1243 for ts (from s Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "/scratch/sefofdau/job_15900665/Gau-852025.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 14 14 15 17 17 17 20 20 22 22 22 29 29 30 30 31 31 32 32 34 34 36 7 14 28 4 8 26 5 15 27 6 9 17 6 10 11 12 13 15 29 16 18 19 21 21 22 23 24 25 30 31 32 33 34 35 36 37 36 38 39 1.0907 1.4061 1.092 1.465 1.0978 1.0982 1.508 1.3559 1.0963 1.5208 1.1005 2.0496 1.5397 1.1073 1.0987 1.1006 1.1011 1.4531 1.4705 1.0937 2.3137 2.3426 2.0903 1.1533 1.4547 1.098 1.0981 1.098 1.4078 1.4088 1.392 1.0921 1.3923 1.0926 1.3977 1.0917 1.3973 1.0916 1.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 7 14 4 4 8 5 5 15 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 5 5 12 1 1 15 3 3 14 4 4 18 19 20 20 20 23 23 24 14 14 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 15 15 15 17 17 17 17 22 22 22 22 22 22 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 14 28 28 8 26 26 15 27 27 6 9 17 9 17 17 6 10 11 10 11 11 5 12 13 12 13 13 15 29 29 14 16 16 18 19 21 21 23 24 25 24 25 25 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 118.1739 113.671 116.8645 113.7551 115.181 111.2011 131.9413 114.3523 113.648 118.9 112.3079 94.1731 112.0589 113.0597 104.0945 115.181 110.2606 106.9367 110.0494 108.7679 105.1029 115.1269 107.1758 109.4084 108.0368 110.2087 106.4826 122.5849 119.6326 117.5554 129.7126 116.1442 114.1342 87.6907 91.1992 91.2453 90.0024 109.9772 109.856 109.9293 109.0714 109.099 108.8828 121.326 119.8087 118.8293 120.5193 119.7756 119.6714 120.5012 119.4929 119.9485 120.0439 119.8277 120.1285 120.0358 119.7758 120.1872 120.0571 119.9558 119.987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A62 A63 A64 A65 A66 A67 A68 A69 4 18 21 17 4 18 21 17 17 17 20 21 17 17 20 21 21 19 22 20 21 19 22 20 19 21 39 39 19 21 39 39 -1 -1 -1 -1 -2 -2 -2 -2 181.2016 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.2477 180.1159 181.6219 177.5846 176.8052 180.0477 178.5165 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 7 7 28 28 8 8 8 26 26 26 15 15 15 27 27 27 5 5 27 27 2 2 2 9 9 9 17 17 17 2 2 6 6 9 9 3 3 3 10 10 10 11 11 11 1 1 29 29 1 1 15 15 18 18 18 19 19 19 14 14 31 31 14 14 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 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 4 4 4 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 17 17 17 17 17 17 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 15 15 15 15 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 15 15 15 15 29 29 29 29 22 22 22 22 22 22 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 15 29 15 29 6 9 17 6 9 17 6 10 11 6 10 11 14 16 14 16 5 12 13 5 12 13 5 12 13 18 19 18 19 18 19 4 12 13 4 12 13 4 12 13 3 16 3 16 30 31 30 31 23 24 25 23 24 25 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 23.0233 -162.5893 164.4543 -21.1582 46.1135 179.7577 -73.1532 176.1694 -50.1864 56.9027 61.3963 -63.8692 -177.6186 -115.5957 119.1388 5.3894 7.0723 -174.0957 -175.9193 2.9127 69.5773 -170.2294 -55.1572 -64.1731 56.0202 171.0923 178.5636 -61.2431 53.8291 -105.1031 71.6504 130.9994 -52.2471 9.1472 -174.0993 -90.4664 149.8144 33.8492 34.9085 -84.8107 159.2241 149.5505 29.8313 -86.1339 13.8441 -165.007 -160.6535 20.4954 36.8116 -140.978 -148.5218 33.6886 179.2518 -61.2076 58.5974 2.4212 121.9618 -118.2332 -178.4331 3.6867 -0.6224 -178.5026 177.3799 0.135 -0.4648 -177.7097 1.0581 -178.8759 178.9406 -0.9935 1.1133 -178.4844 178.3457 -1.252 -0.406 179.4731 179.5278 -0.5931 -0.6775 179.4435 178.9186 -0.9605 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03005 0.00003 0.00144 0.00320 0.00382 0.00663 0.01005 0.01147 0.01309 0.01535 0.01777 0.01838 0.01892 0.02087 0.02217 0.02243 0.02424 0.02494 0.02608 0.02615 0.02703 0.02781 0.02832 0.02907 0.02969 0.03193 0.03583 0.03657 0.03808 0.04091 0.04572 0.04794 0.04940 0.05535 0.06358 0.06431 0.06485 0.07210 0.07310 0.08266 0.08970 0.09180 0.09852 0.10194 0.10283 0.10529 0.10601 0.10884 0.11248 0.11597 0.11795 0.11865 0.12051 0.12061 0.12192 0.12335 0.12491 0.12971 0.13441 0.14442 0.14542 0.15222 0.15585 0.16258 0.16842 0.17424 0.18060 0.18250 0.19123 0.19399 0.25282 0.26267 0.26846 0.28577 0.28961 0.30182 0.30614 0.33322 0.33416 0.34115 0.34448 0.34836 0.34896 0.35189 0.35335 0.35667 0.35683 0.35706 0.35951 0.36022 0.36563 0.36805 0.36884 0.37029 0.37080 0.37196 0.37284 0.37418 0.37580 0.38393 0.42853 0.43590 0.46036 0.48390 0.48865 0.52810 0.55609 0.70604 1.35604 1.76032 2.88597 D9 D10 D4 D3 A12 1 0.38859 0.27949 0.25793 0.25143 -0.23535 D5 D8 D1 D2 R4 Angle between quadratic step and forces= 74.69 degrees. 1 2 0.00016370 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.06115 2.65713 2.06361 2.76837 2.07459 2.07527 2.84969 2.56237 2.07170 2.87392 2.07962 3.87316 2.90963 2.09254 2.07629 2.07993 2.08070 2.74591 2.77888 2.06681 4.37223 4.42693 3.95007 2.17940 2.74892 2.07488 2.07508 2.07500 2.66043 2.66221 2.63043 2.06373 2.63099 2.06478 2.64136 2.06302 2.64048 2.06278 2.06371 2.06252 1.98393 2.03967 1.98540 2.01029 1.94082 2.30281 1.99582 1.98353 2.07520 1.96014 1.64363 1.95580 1.97326 1.81679 2.01029 1.92441 1.86640 1.92072 1.89836 1.83439 2.00934 1.87057 1.90954 1.88560 1.92350 1.85847 2.13951 2.08798 2.05173 2.26391 2.02710 1.99202 1.53049 1.59173 1.59253 1.57084 1.91946 1.91735 1.91863 1.90366 1.90414 1.90036 2.11754 2.09106 2.07396 2.10346 2.09048 2.08866 2.10314 2.08554 2.09350 2.09516 2.09139 2.09664 2.09502 2.09048 2.09766 2.09539 2.09362 2.09417 3.16256 3.16337 3.14362 3.16990 3.09944 3.08583 3.14243 3.11570 0.40183 -2.83772 2.87027 -0.36928 0.80483 3.13736 -1.27676 3.07474 -0.87592 0.99314 1.07157 -1.11473 -3.10003 -2.01752 2.07937 0.09406 0.12344 -3.03854 -3.07037 0.05084 1.21435 -2.97106 -0.96268 -1.12003 0.97774 2.98612 3.11652 -1.06889 0.93949 -1.83440 1.25053 2.28637 -0.91188 0.15965 -3.03861 -1.57894 2.61476 0.59078 0.60927 -1.48023 2.77898 2.61015 0.52065 -1.50332 0.24162 -2.87992 -2.80393 0.35771 0.64248 -2.46053 -2.59219 0.58798 3.12853 -1.06827 1.02272 0.04226 2.12863 -2.06356 -3.11425 0.06434 -0.01086 -3.11546 3.09586 0.00236 -0.00811 -3.10162 0.01847 -3.12197 3.12310 -0.01734 0.01943 -3.11514 3.11272 -0.02185 -0.00709 3.13240 3.13335 -0.01035 -0.01182 3.13188 3.12272 -0.01676 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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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-0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00005 0.00001 -0.00006 0.00004 -0.00001 -0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00000 -0.00002 0.00004 0.00000 -0.00002 0.00013 0.00018 0.00004 0.00002 0.00004 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00007 0.00009 0.00007 0.00008 0.00009 0.00008 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00004 -0.00006 -0.00002 -0.00004 0.00005 0.00005 0.00003 0.00003 0.00033 0.00047 0.00034 0.00035 0.00050 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00005 0.00001 -0.00006 0.00004 -0.00001 -0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00000 -0.00002 0.00004 0.00000 -0.00002 0.00013 0.00018 0.00004 0.00002 0.00004 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00007 0.00009 0.00007 0.00008 0.00009 0.00008 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00004 -0.00006 -0.00002 -0.00004 0.00005 0.00005 0.00003 0.00003 0.00033 0.00047 0.00034 0.00035 0.00050 0.00036 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.06115 2.65713 2.06361 2.76838 2.07459 2.07527 2.84969 2.56237 2.07170 2.87392 2.07962 3.87316 2.90963 2.09254 2.07629 2.07993 2.08070 2.74591 2.77889 2.06681 4.37223 4.42692 3.95007 2.17940 2.74892 2.07488 2.07508 2.07500 2.66043 2.66221 2.63043 2.06373 2.63099 2.06478 2.64136 2.06302 2.64048 2.06278 2.06371 2.06253 1.98393 2.03967 1.98540 2.01028 1.94082 2.30281 1.99583 1.98353 2.07520 1.96014 1.64363 1.95579 1.97327 1.81680 2.01026 1.92442 1.86640 1.92072 1.89837 1.83440 2.00934 1.87057 1.90954 1.88560 1.92350 1.85847 2.13952 2.08797 2.05172 2.26391 2.02710 1.99202 1.53049 1.59172 1.59250 1.57087 1.91951 1.91736 1.91857 1.90369 1.90413 1.90033 2.11754 2.09106 2.07396 2.10346 2.09048 2.08866 2.10314 2.08554 2.09350 2.09516 2.09139 2.09664 2.09502 2.09048 2.09766 2.09539 2.09362 2.09417 3.16259 3.16337 3.14360 3.16994 3.09944 3.08581 3.14256 3.11589 0.40187 -2.83770 2.87030 -0.36927 0.80484 3.13736 -1.27676 3.07473 -0.87593 0.99313 1.07164 -1.11464 -3.09996 -2.01744 2.07946 0.09414 0.12341 -3.03855 -3.07040 0.05082 1.21432 -2.97109 -0.96270 -1.12006 0.97772 2.98611 3.11649 -1.06892 0.93947 -1.83436 1.25055 2.28640 -0.91187 0.15968 -3.03859 -1.57895 2.61474 0.59076 0.60925 -1.48025 2.77895 2.61014 0.52064 -1.50334 0.24158 -2.87998 -2.80395 0.35767 0.64253 -2.46048 -2.59216 0.58801 3.12886 -1.06780 1.02306 0.04260 2.12913 -2.06320 -3.11425 0.06434 -0.01086 -3.11546 3.09586 0.00236 -0.00811 -3.10162 0.01847 -3.12197 3.12311 -0.01734 0.01943 -3.11514 3.11272 -0.02185 -0.00709 3.13239 3.13335 -0.01035 -0.01183 3.13188 3.12272 -0.01676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001308 0.000164 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.192068e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 14 14 15 17 17 17 20 20 22 22 22 29 29 30 30 31 31 32 32 34 34 36 7 14 28 4 8 26 5 15 27 6 9 17 6 10 11 12 13 15 29 16 18 19 21 21 22 23 24 25 30 31 32 33 34 35 36 37 36 38 39 1.0907 1.4061 1.092 1.465 1.0978 1.0982 1.508 1.3559 1.0963 1.5208 1.1005 2.0496 1.5397 1.1073 1.0987 1.1006 1.1011 1.4531 1.4705 1.0937 2.3137 2.3426 2.0903 1.1533 1.4547 1.098 1.0981 1.098 1.4078 1.4088 1.392 1.0921 1.3923 1.0926 1.3977 1.0917 1.3973 1.0916 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 7 7 14 4 4 8 5 5 15 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 5 5 12 1 1 15 3 3 14 4 4 18 19 20 20 20 23 23 24 14 14 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 14 14 14 15 15 15 17 17 17 17 22 22 22 22 22 22 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 14 28 28 8 26 26 15 27 27 6 9 17 9 17 17 6 10 11 10 11 11 5 12 13 12 13 13 15 29 29 14 16 16 18 19 21 21 23 24 25 24 25 25 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 118.1739 113.671 116.8645 113.7551 115.181 111.2011 131.9413 114.3523 113.648 118.9 112.3079 94.1731 112.0589 113.0597 104.0945 115.181 110.2606 106.9367 110.0494 108.7679 105.1029 115.1269 107.1758 109.4084 108.0368 110.2087 106.4826 122.5849 119.6326 117.5554 129.7126 116.1442 114.1342 87.6907 91.1992 91.2453 90.0024 109.9772 109.856 109.9293 109.0714 109.099 108.8828 121.326 119.8087 118.8293 120.5193 119.7756 119.6714 120.5012 119.4929 119.9485 120.0439 119.8277 120.1285 120.0358 119.7758 120.1872 120.0571 119.9558 119.987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 A63 A64 A65 A66 A67 A68 4 18 21 17 4 18 21 17 17 20 21 17 17 20 21 19 22 20 21 19 22 19 21 39 39 19 21 39 -1 -1 -1 -1 -2 -2 -2 181.2016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.2477 180.1159 181.6219 177.5846 176.8052 180.0477 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 7 7 28 28 8 8 8 26 26 26 15 15 15 27 27 27 5 5 27 27 2 2 2 9 9 9 17 17 17 2 2 6 6 9 9 3 3 3 10 10 10 11 11 11 1 1 29 29 1 1 15 15 18 18 18 19 19 19 14 14 31 31 14 14 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 1 1 1 1 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 4 4 4 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 17 17 17 17 17 17 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 15 15 15 15 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 15 15 15 15 29 29 29 29 22 22 22 22 22 22 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 15 29 15 29 6 9 17 6 9 17 6 10 11 6 10 11 14 16 14 16 5 12 13 5 12 13 5 12 13 18 19 18 19 18 19 4 12 13 4 12 13 4 12 13 3 16 3 16 30 31 30 31 23 24 25 23 24 25 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 23.0233 -162.5893 164.4543 -21.1582 46.1135 179.7577 -73.1532 176.1694 -50.1864 56.9027 61.3963 -63.8692 -177.6186 -115.5957 119.1388 5.3894 7.0723 -174.0957 -175.9193 2.9127 69.5773 -170.2294 -55.1572 -64.1731 56.0202 171.0923 178.5636 -61.2431 53.8291 -105.1031 71.6504 130.9994 -52.2471 9.1472 -174.0993 -90.4664 149.8144 33.8492 34.9085 -84.8107 159.2241 149.5505 29.8313 -86.1339 13.8441 -165.007 -160.6535 20.4954 36.8116 -140.978 -148.5218 33.6886 179.2518 -61.2076 58.5974 2.4212 121.9618 -118.2332 -178.4331 3.6867 -0.6224 -178.5026 177.3799 0.135 -0.4648 -177.7097 1.0581 -178.8759 178.9406 -0.9935 1.1133 -178.4844 178.3457 -1.252 -0.406 179.4731 179.5278 -0.5931 -0.6775 179.4435 178.9186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 424 A 400 A 400 697 424 87 87 1947.3385094667 39 39 39 1.00e+00 60 F 0.000000 1.808970 0.000000 3.091581 3.516088 0.000000 2.680572 1.464961 3.432391 0.000000 3.206987 3.263402 1.507990 2.583058 0.000000 3.374640 2.571462 2.573045 1.520812 1.539711 0.000000 1.090714 2.331820 2.892577 2.593921 2.663259 3.102229 0.000000 2.394188 1.097828 3.472080 2.155703 3.551900 2.812220 3.097745 0.000000 2.880998 2.140346 3.972176 1.100485 2.905506 2.186557 2.484429 3.081805 0.000000 2.907137 3.334657 2.157939 2.684878 1.107326 2.183095 2.052287 3.909001 2.598625 0.000000 4.285328 4.307635 2.108688 3.448793 1.098723 2.160202 3.657578 4.548588 3.680378 1.751389 0.000000 4.331985 3.454109 3.433346 2.124361 2.152111 1.100649 3.913814 3.769781 2.459852 2.662441 2.297679 0.000000 3.818955 2.816704 2.673956 2.153619 2.180435 1.101058 3.807864 2.616636 3.082449 3.073786 2.678435 1.763926 0.000000 1.406092 2.426747 2.543185 3.386563 3.295161 3.633806 2.148248 2.372109 3.911682 3.359903 4.312053 4.712636 3.731945 0.000000 2.507826 3.219496 1.355946 3.703139 2.616472 3.321784 2.750675 3.009771 4.317672 3.000121 3.423007 4.353627 3.283857 1.453072 0.000000 3.427360 4.153324 2.083678 4.732922 3.537144 4.268374 3.763835 3.754799 5.399665 3.990985 4.176653 5.275315 4.049731 2.146443 1.093709 0.000000 4.330202 2.604596 5.217931 2.049589 4.429518 2.992577 4.499358 2.868141 2.551554 4.679072 5.119378 3.125594 3.091359 4.947183 5.383303 6.289210 0.000000 4.879353 3.673581 6.416954 3.028496 5.359957 4.249698 4.766287 4.453700 2.561085 5.132891 6.012615 4.150678 4.838810 5.974327 6.628440 7.662243 2.313682 0.000000 4.864380 3.213821 4.862047 3.144788 4.606131 3.269509 5.286208 2.605424 4.147147 5.300161 5.215557 3.668603 2.547658 4.803103 4.901462 5.496835 2.342629 4.654226 0.000000 7.409507 5.640480 8.302449 5.290571 7.546393 6.026775 7.688955 5.636627 5.644238 7.870744 8.083450 5.878042 5.861094 7.944913 8.420713 9.202902 3.243113 4.027321 3.999291 0.000000 6.288693 4.521279 7.192491 4.138727 6.429761 4.924574 6.545098 4.574109 4.521666 6.734555 7.010646 4.842230 4.816116 6.846888 7.318581 8.135964 2.090284 3.151607 3.139684 1.153289 0.000000 8.835534 7.068257 9.717185 6.744039 8.967953 7.439019 9.135155 7.018658 7.073799 9.309543 9.463344 7.234901 7.226537 9.349604 9.828261 10.575404 4.697492 5.285057 5.247783 1.454668 2.607956 0.000000 9.254943 7.457807 9.934361 7.198167 9.295049 7.761201 9.617915 7.250489 7.664127 9.747221 9.765959 7.597171 7.397191 9.618694 10.020425 10.682658 5.176027 6.121413 5.237507 2.100708 3.157111 1.097981 0.000000 9.416854 7.668233 10.172307 7.158977 9.296456 7.772596 9.605686 7.705396 7.388286 9.612471 9.696826 7.417769 7.634355 9.998032 10.408192 11.199825 5.161297 5.498252 5.889392 2.099275 3.154018 1.098085 1.788646 0.000000 9.110263 7.397001 10.297388 7.219885 9.582112 8.080432 9.465752 7.389208 7.487243 9.844451 10.158526 7.954054 7.919337 9.683693 10.302010 11.053623 5.189333 5.510188 5.888665 2.100158 3.156003 1.098042 1.788918 1.786596 0.000000 2.233928 1.098184 4.557584 2.172817 4.268991 3.537621 2.840504 1.811971 2.500147 4.174815 5.308448 4.286632 3.821876 3.080697 4.139225 5.023140 2.698081 3.313304 3.705513 5.404311 4.346825 6.783305 7.257067 7.429321 6.956973 0.000000 4.153842 4.562325 1.096297 4.402212 2.199838 3.313691 3.933778 4.402355 4.952634 2.928999 2.282752 4.000642 3.244919 3.452258 2.057424 2.278281 6.087547 7.381537 5.481778 9.065081 7.987392 10.447783 10.594968 10.875504 11.091574 5.621064 0.000000 1.092017 2.307333 4.165478 3.355924 4.258883 4.318998 1.827171 2.937554 3.388481 3.843199 5.328758 5.218153 4.769067 2.134785 3.455415 4.246734 4.710814 4.946386 5.449285 7.589036 6.515809 8.971546 9.445479 9.594828 9.116194 2.192508 5.210214 0.000000 2.486807 3.190333 3.788414 4.451035 4.689504 4.841097 3.451995 2.810559 5.060259 4.826518 5.685347 5.935709 4.722381 1.470522 2.500165 2.630074 5.619003 6.770403 5.174235 8.293986 7.279655 9.619296 9.802682 10.389620 9.856265 3.539649 4.533477 2.675729 0.000000 2.997186 3.889364 5.005293 5.260713 5.780831 5.919290 3.981483 3.728322 5.687295 5.710967 6.815889 6.983175 5.927157 2.509409 3.743271 3.876792 6.312678 7.130466 6.166603 8.836348 7.864887 10.117465 10.366672 10.926581 10.209644 3.862795 5.794513 2.638547 1.407841 0.000000 3.677450 3.907078 4.170838 5.087989 5.234293 5.257302 4.600079 3.153358 5.894507 5.631376 6.128316 6.337835 4.839586 2.491333 2.935316 2.683091 5.985226 7.506635 4.972236 8.385182 7.449196 9.634682 9.659141 10.458007 9.923088 4.350540 4.694506 3.992962 1.408780 2.424750 0.000000 4.350622 5.001183 6.201849 6.431147 7.060730 7.107263 5.361587 4.674176 6.922184 7.065951 8.083605 8.175553 6.986156 3.783824 4.889221 4.818567 7.225783 8.131982 6.865982 9.426412 8.552017 10.607127 10.775599 11.498525 10.617555 4.859345 6.907248 3.925235 2.431032 1.391962 2.794286 0.000000 2.764828 3.953081 5.202427 5.241814 5.803154 6.024610 3.613553 4.092247 5.457395 5.524969 6.846499 7.036709 6.227132 2.733052 4.061263 4.367894 6.415255 6.879312 6.646680 9.036029 8.038348 10.341617 10.698194 11.097700 10.393239 3.795673 6.065008 2.117009 2.168337 1.092079 3.416849 2.152952 0.000000 4.840164 5.004399 5.553545 6.281193 6.619856 6.560341 5.832870 4.218489 7.084325 7.000829 7.513352 7.625271 6.084677 3.771915 4.306715 3.932582 6.926839 8.449194 5.803343 8.985990 8.153507 10.127929 10.077138 11.035076 10.321566 5.242064 6.020454 4.932543 2.431886 2.794514 1.392258 2.421263 3.886440 0.000000 3.949395 3.942094 3.665203 4.888723 4.777598 4.775709 4.732204 3.063273 5.800742 5.366921 5.560316 5.815155 4.195884 2.697346 2.631381 2.296193 5.774953 7.511002 4.465735 8.172710 7.238502 9.421964 9.381897 10.200225 9.823417 4.597719 4.040181 4.508131 2.166594 3.415159 1.092633 3.886562 4.320839 2.156638 0.000000 5.114021 5.473698 6.432788 6.873381 7.421271 7.383676 6.151510 4.877061 7.538786 7.625344 8.388558 8.457837 7.053774 4.276759 5.117703 4.843503 7.500277 8.739264 6.704316 9.494183 8.683730 10.609124 10.634331 11.547456 10.668173 5.465807 7.005462 4.908051 2.806794 2.416494 2.416251 1.397747 3.404340 1.397284 3.406385 0.000000 5.030545 5.755686 7.136214 7.191866 7.930120 7.984245 5.997745 5.550063 7.575263 7.829527 8.969604 9.031779 7.938712 4.661695 5.839914 5.803736 7.936280 8.621972 7.762042 10.027672 9.189857 11.166441 11.380475 12.068322 11.081824 5.456094 7.870999 4.412692 3.418574 2.154313 3.885931 1.091704 2.475630 3.411296 4.978260 2.162721 0.000000 5.768120 5.749206 6.112042 6.940635 7.217814 7.093061 6.732658 4.843361 7.827554 7.722124 8.035830 8.119926 6.473693 4.643328 4.958051 4.464428 7.429286 9.133631 6.004018 9.257252 8.499342 10.320184 10.153009 11.248484 10.548031 6.041105 6.447609 5.941945 3.419004 3.885944 2.153920 3.411599 4.977934 1.091578 2.479896 2.162825 4.314475 0.000000 6.178949 6.474293 7.493788 7.885104 8.497465 8.418553 7.223873 5.850280 8.558062 8.715709 9.456768 9.482599 8.043556 5.368768 6.181290 5.844275 8.373534 9.618337 7.502058 10.134409 9.401471 11.162643 11.133905 12.144423 11.160342 6.393817 8.027167 5.910278 3.898860 3.405375 3.405433 2.161180 4.304014 2.161097 4.307235 1.092066 2.491040 2.492028 0.000000 C16H19Cl2NPd 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 0 0 0 0 0 0 383.50389999999993 AuxInfo=1/1/N:6,4,5,36,2,3,32,34,1,15,30,31,14,29;22,20,21;18;19;17/E:(7,8)(11,12);;;;/CRV:2.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3;2.2,3.1;;;/rA:39CCC3CCCHHHHHHHC3C3HPdClClC2N2CHHHHHHC3C3C3C3HC3HC3HHH/rB:s1;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s3s14;s15;s4;s17;s17;;s17s20;s20;s22;s22;s22;s2;s3;s1;s14;s29;s29;s30;s30;s31;s31;s32s34;s32;s34;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3525218 0.1285916 0.1151775 1 -1721.93600917 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 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=3254462928. 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. 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. 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.72D-14 1.00D-09 XBig12= 5.51D+02 1.63D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.72D-14 1.00D-09 XBig12= 1.27D+02 3.46D+00. 117 vectors produced by pass 2 Test12= 2.72D-14 1.00D-09 XBig12= 9.32D+00 4.44D-01. 117 vectors produced by pass 3 Test12= 2.72D-14 1.00D-09 XBig12= 1.73D-01 7.10D-02. 117 vectors produced by pass 4 Test12= 2.72D-14 1.00D-09 XBig12= 1.00D-03 4.06D-03. 117 vectors produced by pass 5 Test12= 2.72D-14 1.00D-09 XBig12= 3.98D-06 1.56D-04. 81 vectors produced by pass 6 Test12= 2.72D-14 1.00D-09 XBig12= 1.18D-08 7.89D-06. 11 vectors produced by pass 7 Test12= 2.72D-14 1.00D-09 XBig12= 3.00D-11 3.80D-07. 3 vectors produced by pass 8 Test12= 2.72D-14 1.00D-09 XBig12= 7.44D-14 2.09D-08. 1 vectors produced by pass 9 Test12= 2.72D-14 1.00D-09 XBig12= 2.19D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 798 with 120 vectors. Isotropic polarizability for W= 0.000000 287.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT7495.300S Thu Sep 8 16:11:03 2022 -100.21553 -100.21063 -14.13218 -10.13394 -10.11646 -10.10932 -10.10222 -10.09576 -10.09136 -10.09093 -10.08870 -10.08838 -10.08763 -10.08516 -10.08428 -10.08311 -10.06734 -10.04043 -10.03859 -9.05989 -9.05531 -7.08372 -7.07965 -7.07612 -7.07590 -7.07126 -7.07106 -3.37912 -2.11539 -2.10719 -2.07859 -0.96031 -0.93819 -0.89946 -0.84782 -0.82766 -0.81855 -0.80970 -0.79804 -0.74766 -0.72406 -0.71924 -0.71568 -0.67446 -0.66921 -0.63375 -0.60416 -0.59373 -0.58014 -0.56292 -0.55032 -0.52944 -0.51452 -0.51058 -0.51048 -0.50742 -0.50163 -0.49874 -0.49271 -0.48796 -0.46268 -0.45710 -0.45104 -0.44424 -0.43093 -0.41886 -0.40845 -0.40720 -0.40292 -0.39973 -0.39755 -0.36949 -0.36224 -0.35783 -0.34802 -0.31931 -0.31873 -0.31840 -0.31014 -0.29217 -0.27502 -0.27397 -0.26508 -0.25546 -0.23310 -0.23026 -0.22214 -0.10962 -0.01292 -0.00958 0.00720 0.04183 0.05216 0.05386 0.07985 0.08404 0.08934 0.10103 0.10472 0.10603 0.11917 0.12673 0.13855 0.14303 0.14961 0.15670 0.16056 0.16883 0.16972 0.17209 0.17996 0.18503 0.19407 0.19845 0.20222 0.21322 0.21952 0.22201 0.23651 0.24220 0.24622 0.25700 0.26623 0.27570 0.28806 0.29150 0.30057 0.30427 0.32008 0.33509 0.33626 0.35238 0.35660 0.37361 0.37823 0.38608 0.39285 0.40440 0.42157 0.42414 0.43651 0.45411 0.45997 0.46535 0.47120 0.47616 0.47825 0.48278 0.48648 0.49627 0.50151 0.50580 0.50868 0.51509 0.51902 0.53122 0.54300 0.54590 0.55910 0.56645 0.57565 0.58888 0.59359 0.59904 0.60787 0.61620 0.61662 0.62484 0.63592 0.64582 0.65020 0.65640 0.66295 0.66450 0.66785 0.66926 0.66967 0.67148 0.67776 0.68280 0.68368 0.69382 0.69566 0.69959 0.70193 0.71269 0.71969 0.72714 0.73695 0.73797 0.74460 0.75091 0.75383 0.75628 0.76293 0.77140 0.78006 0.78407 0.79001 0.79540 0.80855 0.81353 0.82768 0.83449 0.84482 0.85693 0.87351 0.87923 0.89013 0.89102 0.89819 0.90728 0.90934 0.91287 0.92195 0.92842 0.93839 0.94168 0.94424 0.95211 0.95665 0.96836 0.97323 0.98797 0.99647 1.03479 1.04470 1.05396 1.06241 1.06317 1.07622 1.07840 1.09638 1.11708 1.13145 1.14685 1.16445 1.17175 1.18691 1.19928 1.20211 1.22229 1.23256 1.23685 1.24236 1.26082 1.27326 1.28212 1.28744 1.29339 1.29633 1.31323 1.33342 1.33809 1.35667 1.39493 1.41178 1.44693 1.47136 1.48005 1.49239 1.50562 1.50669 1.50853 1.53288 1.54859 1.55630 1.56316 1.57317 1.60594 1.60784 1.61507 1.62480 1.64796 1.65846 1.65934 1.66641 1.68348 1.68480 1.69614 1.70259 1.70765 1.71949 1.73055 1.73930 1.74800 1.76128 1.76289 1.76320 1.76713 1.77589 1.78325 1.80768 1.81076 1.82335 1.82881 1.83560 1.86348 1.86993 1.87643 1.87838 1.88661 1.89225 1.90600 1.91008 1.91399 1.94144 1.94335 1.95762 1.95921 1.97068 1.99226 1.99462 1.99926 2.01437 2.02574 2.02915 2.03065 2.03505 2.05004 2.06072 2.06628 2.09150 2.10378 2.11743 2.12624 2.13301 2.13953 2.14241 2.17002 2.19929 2.21587 2.22231 2.22503 2.22888 2.23693 2.24319 2.25302 2.25656 2.27691 2.29562 2.31047 2.31660 2.33326 2.34815 2.35837 2.36237 2.37504 2.39104 2.39350 2.39958 2.42616 2.42758 2.43737 2.44069 2.45160 2.46176 2.48016 2.48794 2.49681 2.51527 2.52892 2.53772 2.55419 2.56481 2.57796 2.58325 2.59840 2.62827 2.67057 2.67543 2.68317 2.69419 2.72782 2.75816 2.76143 2.76273 2.76758 2.77190 2.78058 2.80367 2.82636 2.85751 2.89216 2.90785 2.92156 2.94599 2.94856 2.97878 2.98812 2.99264 2.99941 3.00960 3.03770 3.04785 3.15812 3.22789 3.41278 3.49161 51.41664 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 34 35 36 37 38 39 C C C C C C H H H H H H H C C H Pd Cl Cl C N C H H H H H H C C C C H C H C H H H 0.099619 0.034869 -0.053474 -0.136307 0.078706 0.106631 0.029222 0.046248 0.027487 0.022564 0.007495 0.033945 0.003919 -0.066368 0.012263 0.005006 -0.119108 -0.334025 -0.345194 -0.281423 0.203269 0.086280 0.078856 0.078846 0.077443 0.087083 0.024766 0.038856 0.037715 0.003659 0.027839 0.017767 -0.008390 0.021715 0.007504 0.038992 -0.000639 0.002392 0.003969 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 15 17 18 19 20 21 22 29 30 31 32 34 36 C C C C C C C C Pd Cl Cl C N C C C C C C C 0.167698 0.168200 -0.028708 -0.108821 0.108766 0.144495 -0.066368 0.017269 -0.119108 -0.334025 -0.345194 -0.281423 0.203269 0.321426 0.037715 -0.004731 0.035343 0.017128 0.024108 0.042961 0.00000 404.736 9.727 249.923 9.327 -3.800 208.682 480.799 11.589 331.712 20.410 5.074 320.092 -348.2204 -5.7193 -0.0005 0.0011 0.0019 0.8238 6.2603 19.4230 20.5881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -348.2204 19.2505 20.5782 22.5198 25.8507 33.8148 38.7735 64.3251 94.2202 110.6947 119.2071 149.7129 153.5923 167.2248 174.5316 197.6318 204.9522 228.6133 235.9457 252.9837 256.3606 299.2131 312.5397 328.6119 356.5157 377.2509 402.5803 414.1279 427.1699 433.4141 443.6773 471.0565 526.4941 610.2281 617.7313 663.6788 693.8447 714.1805 760.2380 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