Gaussian 16 GINC-EXP-7-09 SEFOFDAU min nm2166_B irc (for irc NM1549 (sub 2.17 from nm1243 for ts (from scan nm1140 freeze1 2 at 2.2 and scan 5 6 (took nm1128.com and changed both to p(ch3)2)))) ES64L-G16RevC.01 8-May-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 37 37 83 83 372 (5D, 7F) def2SVP 105 105 C1[X(C12H19Cl2NO2Pd)] C1[X(C12H19Cl2NO2Pd)] 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 0 367.45989999999995 AuxInfo=1/1/N:30,34,4,6,2,5,14,16,1,3,28,29;23,21,22;19;20;18/CRV:3.3,7.3,8.3,10.3;2.2,3.1;;;/rA:37CCC3CCCHHHHHHHC3HC3HPdClClC2N2CHHHHOOCHHHCHHH/rB:s1;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s21;s23;s23;s23;s2;s1;s3;s28;s30;s30;s30;s29;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=d_35_combo2_ome_scan12_pdconstrained_B_ts.log chk=d_35_combo2_ome_scan12_pdconstrained_B_ts.chk mem=16GB nprocshared=8 # opt=(calcfc,ts,noeigen) freq def2svp mn15 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-73,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-73/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 14 14 16 18 18 18 21 21 23 23 23 28 29 30 30 30 34 34 34 2 7 14 28 4 8 27 5 16 29 6 9 18 6 10 11 12 13 15 16 17 19 20 22 22 23 24 25 26 30 34 31 32 33 35 36 37 1.785 1.1004 1.426 1.3832 1.4803 1.0978 1.0994 1.4953 1.3943 1.314 1.5242 1.1023 2.0303 1.5491 1.1041 1.0982 1.0997 1.1038 1.0982 1.3993 1.0903 2.3168 2.3485 2.0963 1.1534 1.455 1.0981 1.098 1.0981 1.4023 1.4173 1.1074 1.097 1.1055 1.0946 1.1001 1.1002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A62 A63 2 2 2 7 7 14 1 1 1 4 4 8 5 5 16 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 19 20 21 21 21 24 24 25 1 3 28 28 28 31 31 32 29 29 29 35 35 36 1 1 1 1 1 1 2 2 2 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 16 16 16 18 18 18 18 23 23 23 23 23 23 28 29 30 30 30 30 30 30 34 34 34 34 34 34 7 14 28 14 28 28 4 8 27 8 27 27 16 29 29 6 9 18 9 18 18 6 10 11 10 11 11 5 12 13 12 13 13 15 16 16 14 17 17 19 20 22 22 24 25 26 25 26 26 30 34 31 32 33 32 33 33 35 36 37 36 37 37 102.311 99.2688 106.4031 118.8587 113.0841 114.1744 110.784 109.7184 95.1977 113.7425 114.9386 110.9212 126.949 111.7493 121.1953 118.2582 110.9933 102.3894 110.0158 109.7234 104.3109 113.0911 109.6958 105.7722 110.2456 110.8562 106.9161 115.1085 107.4572 109.3393 107.3407 110.6766 106.5015 111.5588 133.0175 115.221 127.2308 117.5502 115.2018 87.9412 90.8809 90.913 90.2462 109.9349 110.0092 109.9307 108.8982 108.9441 109.097 113.7028 122.4087 111.5907 108.1081 111.5071 108.7741 108.0337 108.7597 106.3965 110.5399 110.7203 109.537 109.8475 109.7428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A64 A65 A66 A67 A68 A69 A70 A71 4 19 22 18 4 19 22 18 18 18 21 22 18 18 21 22 22 20 23 21 22 20 23 21 20 22 19 20 20 22 19 20 -1 -1 -1 -1 -2 -2 -2 -2 181.1271 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.1592 179.7836 180.4881 178.6559 180.8161 179.9771 179.1936 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 7 7 7 14 14 14 28 28 28 2 2 7 7 28 28 2 7 14 1 1 1 8 8 8 27 27 27 16 16 16 29 29 29 5 5 29 29 5 16 2 2 2 9 9 9 18 18 18 2 2 6 6 9 9 3 3 3 10 10 10 11 11 11 1 1 15 15 19 19 19 20 20 20 1 1 1 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 18 18 18 18 18 18 28 28 28 29 29 29 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 28 28 28 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 16 16 16 16 29 29 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 16 16 16 16 23 23 23 23 23 23 30 30 30 34 34 34 4 8 27 4 8 27 4 8 27 15 16 15 16 15 16 30 30 30 6 9 18 6 9 18 6 9 18 6 10 11 6 10 11 14 17 14 17 34 34 5 12 13 5 12 13 5 12 13 19 20 19 20 19 20 4 12 13 4 12 13 4 12 13 3 17 3 17 24 25 26 24 25 26 31 32 33 35 36 37 -17.1552 -143.5619 102.0135 105.2675 -21.1391 -135.5638 -136.0092 97.5841 -16.8405 97.5256 -76.9152 -152.8041 32.7552 -15.2356 170.3237 164.8751 53.3398 -86.6929 -73.9114 54.5857 165.4015 50.2271 178.7242 -70.46 179.6282 -51.8746 58.9412 67.5667 -55.95 -170.9268 -108.6849 127.7983 12.8215 10.3132 -168.0935 -173.7573 7.836 178.2691 1.7707 68.6911 -171.8092 -56.5997 -60.2619 59.2377 174.4473 -174.4711 -54.9715 60.2381 -120.6302 60.1589 112.9499 -66.261 -4.8713 175.9178 -97.7698 142.6661 26.824 25.4436 -94.1205 150.0374 143.6336 24.0695 -91.7726 0.5446 178.9833 -173.7398 4.699 100.2267 -139.5807 -19.6211 -80.596 39.5966 159.5562 62.3718 -178.0528 -58.5452 176.7264 -64.4244 57.4061 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 394 A 372 A 647 394 1801.5912131925 37 1.00e+00 60 F Berny optimization. saddle point Step number 175 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02713 0.00001 0.00182 0.00521 0.00675 0.00805 0.00856 0.01048 0.01239 0.01535 0.01681 0.01915 0.02132 0.02219 0.02326 0.02542 0.02690 0.02886 0.03000 0.03080 0.03506 0.03546 0.03645 0.03810 0.03928 0.04245 0.04751 0.04959 0.05394 0.05687 0.05819 0.05982 0.06274 0.06414 0.06689 0.06993 0.07297 0.08067 0.08191 0.08236 0.08280 0.08300 0.08654 0.09141 0.10041 0.10306 0.10631 0.10734 0.10918 0.11230 0.11764 0.12051 0.12123 0.12291 0.12758 0.13088 0.13263 0.14019 0.14511 0.14861 0.15713 0.16890 0.17490 0.18027 0.18213 0.18506 0.18880 0.19222 0.20632 0.22008 0.23585 0.26306 0.28176 0.29423 0.30644 0.32877 0.33026 0.33594 0.33957 0.34077 0.34351 0.34720 0.34799 0.34861 0.35027 0.35215 0.35331 0.35533 0.35708 0.35744 0.35864 0.35954 0.36246 0.36274 0.36509 0.37170 0.37613 0.38971 0.41220 0.41684 0.43417 0.47560 0.48132 0.63488 1.35452 4.607633719e-12 0.00000000e+00 Linear search 1 2 0.00028131 0.00000016 0.00000015 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 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 A70 A71 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 3.55380 2.06939 2.65008 2.57462 2.77385 2.06566 2.07445 2.83732 2.60696 2.49676 2.89821 2.07881 3.85878 2.90689 2.07746 2.07924 2.07858 2.07756 2.07294 2.67954 2.06014 4.38601 4.47341 3.95785 2.17976 2.74890 2.07505 2.07492 2.07496 2.66861 2.67556 2.08798 2.07124 2.08920 2.06960 2.08241 2.08075 1.70976 1.60211 1.90869 2.11983 1.98459 2.03779 1.87307 1.89911 1.65622 2.02017 2.00026 1.97321 2.21787 1.92698 2.13706 2.14909 1.91880 1.58720 1.93803 1.97894 1.84574 1.91229 1.94522 1.84388 1.98531 1.89986 1.87089 2.04345 1.87138 1.91729 1.89389 1.86554 1.86497 1.95760 2.28895 2.01633 2.20489 2.05634 2.01023 1.50576 1.57352 1.61767 1.58933 1.91782 1.91910 1.91819 1.90182 1.90193 1.90474 1.98743 2.10942 1.93473 1.87800 1.95501 1.90029 1.89145 1.90356 1.85792 1.90258 1.94736 1.91557 1.90540 1.93343 3.16284 3.20700 3.13937 3.15302 3.12054 3.00468 3.14154 3.11505 -0.07966 -2.27771 1.97416 2.05160 -0.14645 -2.17777 -2.15051 1.93463 -0.09669 1.75615 -1.15630 -2.77361 0.59712 -0.21226 -3.12472 1.28088 -0.61001 3.06766 -1.24888 1.08739 2.95743 0.87507 -3.07184 -1.20180 -3.06318 -0.72690 1.14314 1.59815 -0.61479 -2.64108 -1.48967 2.58057 0.55429 -0.18473 3.12942 2.89714 -0.07190 2.79513 -0.29563 0.74749 2.87905 -1.38367 -1.58125 0.55031 2.57077 2.62675 -1.52487 0.49559 -1.67538 1.32780 2.39014 -0.88986 0.26262 -3.01739 -1.34762 2.81571 0.81014 0.84246 -1.27740 3.00023 2.92710 0.80725 -1.19832 -0.06052 2.91247 -2.96684 0.00616 1.56642 -2.61757 -0.52629 -1.43901 0.66019 2.75147 1.09125 -3.11581 -1.02382 -3.00350 -0.93833 1.20255 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00113 0.00114 0.00115 0.00114 0.00114 0.00116 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 3.55381 2.06939 2.65008 2.57462 2.77384 2.06566 2.07445 2.83732 2.60696 2.49676 2.89821 2.07881 3.85878 2.90689 2.07746 2.07924 2.07858 2.07756 2.07294 2.67954 2.06014 4.38601 4.47341 3.95785 2.17976 2.74890 2.07505 2.07492 2.07496 2.66861 2.67556 2.08798 2.07124 2.08920 2.06960 2.08241 2.08075 1.70976 1.60210 1.90869 2.11983 1.98459 2.03779 1.87307 1.89911 1.65621 2.02017 2.00026 1.97321 2.21787 1.92698 2.13706 2.14910 1.91880 1.58719 1.93803 1.97894 1.84574 1.91229 1.94522 1.84388 1.98531 1.89986 1.87089 2.04344 1.87138 1.91730 1.89390 1.86554 1.86497 1.95760 2.28896 2.01633 2.20489 2.05634 2.01023 1.50576 1.57352 1.61766 1.58933 1.91782 1.91911 1.91819 1.90182 1.90193 1.90474 1.98744 2.10942 1.93473 1.87800 1.95501 1.90029 1.89145 1.90356 1.85792 1.90258 1.94736 1.91558 1.90540 1.93343 3.16285 3.20700 3.13935 3.15305 3.12054 3.00467 3.14154 3.11506 -0.07967 -2.27772 1.97414 2.05159 -0.14646 -2.17778 -2.15052 1.93461 -0.09671 1.75615 -1.15630 -2.77361 0.59712 -0.21226 -3.12471 1.28088 -0.61000 3.06765 -1.24889 1.08739 2.95743 0.87507 -3.07184 -1.20180 -3.06317 -0.72690 1.14314 1.59815 -0.61478 -2.64107 -1.48967 2.58058 0.55430 -0.18473 3.12943 2.89714 -0.07189 2.79512 -0.29563 0.74750 2.87906 -1.38367 -1.58125 0.55031 2.57077 2.62676 -1.52487 0.49559 -1.67538 1.32780 2.39015 -0.88987 0.26262 -3.01739 -1.34763 2.81570 0.81014 0.84245 -1.27741 3.00021 2.92709 0.80724 -1.19833 -0.06052 2.91246 -2.96683 0.00615 1.56755 -2.61643 -0.52514 -1.43787 0.66133 2.75263 1.09125 -3.11582 -1.02382 -3.00351 -0.93835 1.20254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.002088 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.297841e-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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 14 14 16 18 18 18 21 21 23 23 23 28 29 30 30 30 34 34 34 2 7 14 28 4 8 27 5 16 29 6 9 18 6 10 11 12 13 15 16 17 19 20 22 22 23 24 25 26 30 34 31 32 33 35 36 37 1.8806 1.0951 1.4024 1.3624 1.4679 1.0931 1.0978 1.5014 1.3795 1.3212 1.5337 1.1001 2.042 1.5383 1.0993 1.1003 1.0999 1.0994 1.097 1.4179 1.0902 2.321 2.3672 2.0944 1.1535 1.4547 1.0981 1.098 1.098 1.4122 1.4158 1.1049 1.0961 1.1056 1.0952 1.102 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 2 2 2 7 7 14 1 1 1 4 4 8 5 5 16 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 19 20 21 21 21 24 24 25 1 3 28 28 28 31 31 32 29 29 29 35 35 36 1 1 1 1 1 1 2 2 2 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 16 16 16 18 18 18 18 23 23 23 23 23 23 28 29 30 30 30 30 30 30 34 34 34 34 34 34 7 14 28 14 28 28 4 8 27 8 27 27 16 29 29 6 9 18 9 18 18 6 10 11 10 11 11 5 12 13 12 13 13 15 16 16 14 17 17 19 20 22 22 24 25 26 25 26 26 30 34 31 32 33 32 33 33 35 36 37 36 37 37 97.9618 91.7939 109.3597 121.4571 113.7084 116.7567 107.3189 108.8108 94.8942 115.747 114.6064 113.0565 127.0744 110.4077 122.4444 123.1339 109.9392 90.9396 111.0408 113.3848 105.7533 109.5662 111.453 105.6464 113.7501 108.8539 107.1943 117.0809 107.2224 109.8529 108.5121 106.8877 106.8548 112.1625 131.1472 115.5273 126.331 117.8196 115.1776 86.2738 90.1559 92.6856 91.0617 109.8832 109.9563 109.9044 108.9663 108.9727 109.1335 113.8714 120.8607 110.8518 107.6014 112.0139 108.8789 108.3719 109.066 106.451 109.0099 111.5757 109.7543 109.1715 110.7773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 A65 A66 A67 A68 A69 A70 4 19 22 18 4 19 22 18 18 21 22 18 18 21 22 20 23 21 22 20 23 20 22 19 20 20 22 19 -1 -1 -1 -1 -2 -2 -2 181.2177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.7473 179.8728 180.655 178.7938 172.1554 179.997 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 7 7 7 14 14 14 28 28 28 2 2 7 7 28 28 2 7 14 1 1 1 8 8 8 27 27 27 16 16 16 29 29 29 5 5 29 29 5 16 2 2 2 9 9 9 18 18 18 2 2 6 6 9 9 3 3 3 10 10 10 11 11 11 1 1 15 15 19 19 19 20 20 20 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 18 18 18 18 18 18 28 28 28 29 29 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 28 28 28 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 16 16 16 16 29 29 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 16 16 16 16 23 23 23 23 23 23 30 30 30 34 34 4 8 27 4 8 27 4 8 27 15 16 15 16 15 16 30 30 30 6 9 18 6 9 18 6 9 18 6 10 11 6 10 11 14 17 14 17 34 34 5 12 13 5 12 13 5 12 13 19 20 19 20 19 20 4 12 13 4 12 13 4 12 13 3 17 3 17 24 25 26 24 25 26 31 32 33 35 36 -4.564 -130.503 113.1109 117.5481 -8.3908 -124.777 -123.2149 110.8462 -5.54 100.62 -66.2514 -158.916 34.2126 -12.1618 -179.0332 73.3888 -34.9508 175.764 -71.5558 62.303 169.4484 50.1375 -176.0036 -68.8582 -175.5074 -41.6485 65.4969 91.5671 -35.2251 -151.3226 -85.352 147.8558 31.7583 -10.5843 179.3027 165.9938 -4.1193 160.1491 -16.9383 42.828 164.9575 -79.2787 -90.5992 31.5303 147.2941 150.5016 -87.3688 28.395 -95.9924 76.0771 136.945 -50.9854 15.0468 -172.8837 -77.2131 161.3281 46.4177 48.2695 -73.1894 171.9002 167.7107 46.2518 -68.6586 -3.4677 166.8723 -169.9873 0.3527 89.749 -149.9757 -30.1541 -82.4492 37.8261 157.6476 62.5241 -178.5229 -58.6606 -172.0877 -53.7626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.784973 0.000000 3.216513 3.580055 0.000000 2.693044 1.480264 3.471556 0.000000 3.202503 3.262919 1.495286 2.593637 0.000000 3.374091 2.578919 2.540212 1.524214 1.549139 0.000000 1.100440 2.287953 3.155930 2.589234 2.757795 3.154965 0.000000 2.390324 1.097818 3.561267 2.169095 3.593643 2.841889 3.118302 0.000000 2.854203 2.139004 3.971539 1.102285 2.854266 2.165272 2.382632 3.083188 0.000000 2.760792 3.221612 2.137229 2.653655 1.104103 2.191491 2.004153 3.828191 2.526099 0.000000 4.263819 4.313653 2.081993 3.454181 1.098223 2.194842 3.709253 4.621016 3.597656 1.769398 0.000000 4.334922 3.469314 3.370198 2.130339 2.150532 1.099731 3.952057 3.799457 2.457842 2.726597 2.308964 0.000000 3.814916 2.828573 2.607779 2.157777 2.196779 1.103828 3.873418 2.650791 3.073167 3.062694 2.759291 1.765629 0.000000 1.426028 2.457570 2.502633 3.372402 3.147655 3.543723 2.181589 2.454408 3.844912 3.065099 4.163502 4.618098 3.654030 0.000000 2.095338 3.016598 3.429434 4.197445 4.220254 4.500397 3.048924 2.783756 4.719813 4.158784 5.224675 5.592605 4.462173 1.098176 0.000000 2.591203 3.233150 1.394327 3.709588 2.585834 3.272592 2.965750 3.039217 4.294396 2.888776 3.407584 4.295503 3.200080 1.399315 2.115107 0.000000 3.487452 4.087047 2.130512 4.676060 3.528245 4.172930 3.988104 3.667765 5.341782 3.928281 4.210319 5.173765 3.883831 2.108556 2.332926 1.090267 0.000000 4.429591 2.757375 5.224409 2.030339 4.379023 2.921348 4.498080 3.028031 2.538446 4.605949 5.042007 2.983252 3.064590 5.078529 5.684411 5.429519 6.247623 0.000000 5.166242 3.998871 6.332665 3.025219 5.113222 4.008615 4.814336 4.749512 2.549507 4.932609 5.599264 3.711455 4.666767 6.220948 6.953083 6.707557 7.697489 2.316821 0.000000 4.809249 3.147936 4.972671 3.128018 4.751358 3.394247 5.277891 2.534377 4.138735 5.340458 5.457373 3.817769 2.735788 4.827365 5.167734 4.923529 5.384172 2.348532 4.664996 0.000000 7.545382 5.808776 8.300125 5.279272 7.486918 5.956289 7.691785 5.826116 5.640755 7.799633 7.984445 5.714440 5.840232 8.155215 8.586112 8.493893 9.174893 3.249716 4.015182 4.023464 0.000000 6.422041 4.692539 7.190874 4.126193 6.369209 4.848875 6.551286 4.763668 4.517563 6.661511 6.911444 4.673354 4.787590 7.042623 7.519612 7.386247 8.105268 2.096338 3.149139 3.154766 1.153446 0.000000 8.973442 7.233912 9.714980 6.733880 8.910065 7.373738 9.134707 7.207578 7.070558 9.240428 9.365401 7.077530 7.213357 9.573345 9.960291 9.907220 10.551019 4.704610 5.264749 5.279651 1.454959 2.608400 0.000000 9.224728 7.503806 10.240211 7.197753 9.508240 7.982291 9.473581 7.447372 7.540877 9.788409 10.055423 7.802743 7.808431 9.846612 10.129628 10.295867 10.909990 5.188030 5.776233 5.646648 2.100527 3.156566 1.098103 0.000000 9.479533 7.708143 9.919446 7.186378 9.188444 7.641923 9.672380 7.558425 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4.966560 4.292293 2.643791 4.597336 3.885007 4.082690 5.319428 3.397501 5.664007 4.744342 4.238079 5.053486 3.430528 3.980971 4.380435 2.808261 2.442501 5.030039 7.115357 3.055798 7.067747 6.220157 8.244911 8.497069 8.225516 9.122946 5.217335 6.109925 2.057999 7.141055 7.520052 8.007042 6.995062 1.101963 1.797097 0.000000 5.377721 5.316951 2.782275 5.672420 4.192422 4.970167 5.674185 4.554759 6.629504 4.862995 4.336248 5.886990 4.552923 4.176408 4.525012 2.821953 2.171723 6.548911 8.450103 4.799174 8.838220 7.942201 10.045022 10.290011 10.035207 10.906089 6.276290 6.521019 2.088917 7.691712 7.933076 8.536497 7.787548 1.101088 1.789931 1.813164 0.000000 C12H19Cl2NO2Pd 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 0 367.45989999999995 AuxInfo=1/1/N:30,34,4,6,2,5,14,16,1,3,28,29;23,21,22;19;20;18/CRV:3.3,7.3,8.3,10.3;2.2,3.1;;;/rA:37CCC3CCCHHHHHHHC3HC3HPdClClC2N2CHHHHOOCHHHCHHH/rB:s1;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s21;s23;s23;s23;s2;s1;s3;s28;s30;s30;s30;s29;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3759201 0.1974800 0.1471712 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 46. CalDSu exits because no D1Ps are significant. 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 1.70D-01 1.49D-01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 2.36D-02 4.28D-02. 108 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 1.03D-03 4.94D-03. 108 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 1.21D-05 4.52D-04. 108 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 7.11D-08 3.30D-05. 108 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 2.75D-10 1.76D-06. 82 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 8.41D-13 7.97D-08. 16 vectors produced by pass 7 Test12= 2.40D-14 1.00D-09 XBig12= 2.12D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 746 with 114 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 6 6 6 6 6 6 1 1 1 1 1 1 1 6 1 6 1 46 17 17 6 7 6 1 1 1 1 8 8 6 1 1 1 6 1 1 1 -0.014881900 -0.007138765 -0.002709417 0.014883450 0.007148442 0.002706412 0.000001241 0.000003479 0.000003802 -0.000503906 0.000418283 0.001803903 -0.000010875 -0.000003822 -0.000006008 0.000403601 -0.000343978 -0.001427862 -0.000007906 -0.000003729 0.000000130 0.000000866 0.000000832 0.000000838 0.000000524 -0.000000096 0.000000934 0.000002880 0.000000520 -0.000000272 0.000003118 -0.000000755 0.000000382 -0.000001049 -0.000000852 -0.000000966 -0.000001018 0.000000082 -0.000000679 -0.000003351 -0.000002266 0.000008274 0.000000846 0.000002516 0.000000307 0.000005218 -0.000005231 -0.000007406 -0.000000671 0.000001996 -0.000000658 0.000122128 0.000661089 -0.000941742 -0.000000799 -0.000001424 0.000001251 0.001332250 -0.000986828 0.001237729 0.000000669 -0.000001661 0.000000908 -0.000003885 0.000000189 -0.000001624 0.000001400 0.000001847 -0.000002740 0.000000079 -0.000001203 0.000000862 -0.000000584 -0.000000605 0.000000877 -0.000000642 -0.000000979 0.000000188 0.000002940 -0.000000422 -0.000000411 0.000002597 -0.000001999 0.000002578 -0.001344326 0.000253146 -0.000670878 -0.000005660 0.000000982 0.000001666 0.000001526 0.000000542 0.000001125 -0.000000345 -0.000000271 0.000002769 0.000000395 -0.000000320 0.000002135 0.000001046 -0.000002143 -0.000001893 -0.000000451 0.000001207 -0.000002066 0.000000735 0.000001656 -0.000001028 -0.000000140 0.000000539 -0.000001421 0.014883450 0.002273348 7 -1719.98496833 PT152149.200S Mon May 9 02:48:07 2022 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 16 18 19 20 21 22 23 28 29 30 34 C C C C C C C C Pd Cl Cl C N C O O C C 0.090041 0.211877 0.077882 -0.125886 0.159343 0.135216 0.080073 -0.040137 -0.116010 -0.343552 -0.363918 -0.287422 0.204996 0.314388 -0.329395 -0.234040 0.242472 0.324074 -0.00000 -100.22594 -100.22221 -18.88537 -18.84666 -14.13755 -10.16471 -10.13817 -10.12344 -10.12228 -10.11555 -10.11374 -10.10588 -10.08782 -10.07463 -10.07180 -10.04846 -10.04727 -9.06998 -9.06655 -7.09363 -7.09072 -7.08641 -7.08610 -7.08282 -7.08223 -3.38473 -2.12192 -2.11208 -2.08441 -1.14452 -1.10641 -0.96586 -0.89499 -0.84444 -0.82351 -0.82153 -0.77795 -0.76384 -0.73308 -0.72579 -0.71398 -0.69632 -0.65217 -0.61556 -0.59876 -0.58512 -0.56948 -0.56709 -0.55557 -0.54151 -0.52990 -0.51520 -0.51500 -0.50467 -0.50008 -0.49038 -0.48089 -0.47398 -0.46291 -0.45564 -0.44579 -0.42870 -0.41837 -0.41001 -0.40676 -0.40492 -0.39348 -0.38770 -0.37648 -0.37004 -0.36338 -0.34236 -0.32274 -0.32260 -0.31536 -0.29302 -0.28352 -0.27924 -0.27065 -0.26331 -0.24350 -0.23216 -0.22767 -0.08300 -0.00242 0.03692 0.04782 0.05478 0.07796 0.07921 0.08956 0.10137 0.11164 0.11292 0.12597 0.12783 0.13879 0.14930 0.15177 0.15433 0.16186 0.16503 0.16655 0.16782 0.17130 0.17851 0.18351 0.19457 0.19695 0.20104 0.21209 0.21558 0.22062 0.23840 0.25008 0.25281 0.26461 0.26927 0.28626 0.29224 0.30374 0.32156 0.33272 0.34193 0.36652 0.38182 0.39417 0.40427 0.43494 0.45035 0.45531 0.46663 0.47240 0.47442 0.47611 0.48252 0.49135 0.49246 0.50090 0.50513 0.51592 0.51870 0.53126 0.54263 0.55423 0.55628 0.57334 0.58043 0.59269 0.60004 0.60343 0.61507 0.62055 0.63069 0.63714 0.64983 0.65386 0.65729 0.66094 0.66489 0.66500 0.66633 0.66930 0.67909 0.68449 0.68586 0.69209 0.69581 0.69885 0.71134 0.71223 0.71676 0.72419 0.72971 0.73700 0.73920 0.74207 0.75706 0.76027 0.76712 0.77106 0.78931 0.79944 0.80384 0.81675 0.82104 0.83851 0.85300 0.86507 0.87693 0.88220 0.89943 0.90150 0.90866 0.91296 0.91991 0.92555 0.93022 0.94178 0.94391 0.95272 0.96093 0.97830 0.99261 1.00204 1.00594 1.02310 1.04147 1.04885 1.06662 1.07326 1.10227 1.10298 1.11472 1.12908 1.13565 1.15729 1.17096 1.17817 1.19707 1.20619 1.21500 1.23548 1.25318 1.27078 1.28094 1.28556 1.30953 1.31353 1.34238 1.35126 1.35902 1.38613 1.39599 1.42434 1.44283 1.46409 1.46874 1.48430 1.49830 1.50141 1.50557 1.52615 1.54132 1.54275 1.54822 1.55642 1.56450 1.57491 1.59383 1.60383 1.61051 1.61902 1.66214 1.66793 1.68416 1.68979 1.71942 1.73193 1.73596 1.74697 1.74784 1.75606 1.75868 1.75878 1.76185 1.77870 1.78489 1.78537 1.79054 1.81857 1.82280 1.83271 1.85191 1.86502 1.86886 1.87301 1.87905 1.88879 1.89423 1.91942 1.92684 1.93890 1.95066 1.95650 1.96525 1.97895 1.98343 2.00711 2.01557 2.01900 2.02424 2.02763 2.04141 2.08432 2.09023 2.11734 2.13530 2.13556 2.14048 2.15563 2.16957 2.18535 2.19810 2.21239 2.22278 2.23223 2.24262 2.26250 2.28247 2.29256 2.30177 2.31148 2.32454 2.34134 2.35358 2.35635 2.36211 2.38277 2.38736 2.39363 2.39595 2.41326 2.42280 2.42877 2.44525 2.46126 2.47741 2.48279 2.49792 2.51913 2.53758 2.55337 2.57425 2.62858 2.63497 2.64098 2.66264 2.67143 2.71286 2.72871 2.75673 2.75792 2.76343 2.77310 2.78074 2.79291 2.80443 2.81781 2.83406 2.85059 2.88433 2.89293 2.91611 2.91984 2.93746 2.96947 2.98224 2.98729 2.99333 3.00774 3.03056 3.04246 3.06948 3.10561 3.16800 3.31472 3.40649 3.40879 3.49231 3.54959 51.39165 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 C C C C C C H H H H H H H C H C H Pd Cl Cl C N C H H H H O O C H H H C H H H 0.112716 0.025737 0.046104 -0.135372 0.086071 0.130957 0.021200 0.070986 0.015013 0.011555 0.022452 0.025808 0.017037 0.024531 0.046915 -0.024565 -0.010639 -0.084489 -0.329971 -0.354689 -0.281336 0.198307 0.086079 0.078452 0.079347 0.081052 0.072375 -0.315772 -0.253128 0.165748 0.014337 0.042340 0.025643 0.147780 0.054667 0.049110 0.037645 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 394.521 -25.922 262.145 -10.190 4.045 240.083 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0210 -2.2833 -2.1463 3.7289 -88.5033 -133.3866 -133.6404 9.6648 7.7046 1.4454 30.0068 -14.8765 -15.1303 9.6648 7.7046 1.4454 -308.8805 -8.4691 6.6270 18.9830 -105.0579 -53.2856 -17.7099 -8.0150 -8.2792 16.9703 -4256.8542 -2602.1838 -746.9862 261.9416 184.9691 -40.9201 5.1628 -3.0499 -6.9729 -1329.7625 -1017.0390 -628.9326 96.6010 1.6375 -3.7940 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1719.9849683 4.734E-9 6.123E-7 22.435694,-11.5771975,-10.8584964,5.6264969,6.97653,0.9529604 C01 [X(C12H19Cl2N1O2Pd1)] 0.7867139 -0.7048783 -1.0180629 0.000000122 -0.000000010 0.000000233 0.000000587 0.000000270 0.000000296 -0.000000491 -0.000000275 0.000000220 -0.000000004 -0.000000296 -0.000000158 0.000000128 -0.000000705 0.000000003 -0.000000107 0.000000201 0.000000004 0.000000478 -0.000000274 -0.000000211 -0.000000250 0.000000097 -0.000000182 0.000000486 -0.000000306 -0.000000244 -0.000000086 -0.000000818 -0.000000267 -0.000000228 -0.000000687 -0.000000105 -0.000000064 -0.000000190 -0.000000082 -0.000000303 -0.000000180 -0.000000149 0.000000325 -0.000001495 -0.000000057 0.000000165 -0.000000546 -0.000000106 0.000000159 -0.000000307 -0.000000126 -0.000000353 -0.000000754 -0.000000185 -0.000000120 0.000000740 0.000000163 0.000000685 0.000000631 0.000000119 -0.000000451 0.000000362 -0.000000234 -0.000000089 0.000000933 0.000000342 -0.000000353 0.000001253 -0.000000030 -0.000000214 0.000000138 0.000001169 0.000000158 0.000002219 0.000000652 -0.000000885 0.000001563 -0.000000495 -0.000000179 0.000002640 -0.000000354 0.000000759 0.000000052 0.000000267 0.000000701 -0.000000597 0.000000391 -0.000000753 -0.000000759 0.000000042 0.000000665 -0.000000163 0.000000058 0.000001047 -0.000000385 0.000000093 0.000001193 -0.000000271 0.000000241 0.000000822 0.000000255 0.000000184 -0.000000792 -0.000000688 -0.000000667 -0.000001020 -0.000000653 -0.000000237 -0.000000943 -0.000000304 -0.000000278 -0.000000797 -0.000000691 -0.000000309 367.45989999999995 AuxInfo=1/1/N:30,34,4,6,2,5,14,16,1,3,28,29;23,21,22;19;20;18/CRV:3.3,7.3,8.3,10.3;2.2,3.1;;;/rA:37CCC3CCCHHHHHHHC3HC3HPdClClC2N2CHHHHOOCHHHCHHH/rB:s1;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s21;s23;s23;s23;s2;s1;s3;s28;s30;s30;s30;s29;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-7-09 SEFOFDAU min nm2166_B irc ( for irc NM1549 (sub 2.17 from nm1243 for ts (from scan nm1140 freeze 1 2 at 2.2 and scan 5 6 (took nm1128.com and changed both to p(ch3)2)))) ES64L-G16RevC.01 105 C1[X(C12H19Cl2NO2Pd)] RMN15 def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.45989999999995 AuxInfo=1/1/N:30,34,4,6,2,5,14,16,1,3,28,29;23,21,22;19;20;18/CRV:3.3,7.3,8.3,10.3;2.2,3.1;;;/rA:37CCC3CCCHHHHHHHC3HC3HPdClClC2N2CHHHHOOCHHHCHHH/rB:s1;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s21;s23;s23;s23;s2;s1;s3;s28;s30;s30;s30;s29;s34;s34;s34;/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: "d_35_combo2_ome_scan12_pdconstrained_B_ts.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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 14 14 16 18 18 18 21 21 23 23 23 28 29 30 30 30 34 34 34 2 7 14 28 4 8 27 5 16 29 6 9 18 6 10 11 12 13 15 16 17 19 20 22 22 23 24 25 26 30 34 31 32 33 35 36 37 1.8806 1.0951 1.4024 1.3624 1.4679 1.0931 1.0978 1.5014 1.3795 1.3212 1.5337 1.1001 2.042 1.5383 1.0993 1.1003 1.0999 1.0994 1.097 1.4179 1.0902 2.321 2.3672 2.0944 1.1535 1.4547 1.0981 1.098 1.098 1.4122 1.4158 1.1049 1.0961 1.1056 1.0952 1.102 1.1011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A62 A63 2 2 2 7 7 14 1 1 1 4 4 8 5 5 16 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 19 20 21 21 21 24 24 25 1 3 28 28 28 31 31 32 29 29 29 35 35 36 1 1 1 1 1 1 2 2 2 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 16 16 16 18 18 18 18 23 23 23 23 23 23 28 29 30 30 30 30 30 30 34 34 34 34 34 34 7 14 28 14 28 28 4 8 27 8 27 27 16 29 29 6 9 18 9 18 18 6 10 11 10 11 11 5 12 13 12 13 13 15 16 16 14 17 17 19 20 22 22 24 25 26 25 26 26 30 34 31 32 33 32 33 33 35 36 37 36 37 37 97.9618 91.7939 109.3597 121.4571 113.7084 116.7567 107.3189 108.8108 94.8942 115.747 114.6064 113.0565 127.0744 110.4077 122.4444 123.1339 109.9392 90.9396 111.0408 113.3848 105.7533 109.5662 111.453 105.6464 113.7501 108.8539 107.1943 117.0809 107.2224 109.8529 108.5121 106.8877 106.8548 112.1625 131.1472 115.5273 126.331 117.8196 115.1776 86.2738 90.1559 92.6856 91.0617 109.8832 109.9563 109.9044 108.9663 108.9727 109.1335 113.8714 120.8607 110.8518 107.6014 112.0139 108.8789 108.3719 109.066 106.451 109.0099 111.5757 109.7543 109.1715 110.7773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A64 A65 A66 A67 A68 A69 A70 A71 4 19 22 18 4 19 22 18 18 18 21 22 18 18 21 22 22 20 23 21 22 20 23 21 20 22 19 20 20 22 19 20 -1 -1 -1 -1 -2 -2 -2 -2 181.2177 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.7473 179.8728 180.655 178.7938 172.1554 179.997 178.4795 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 7 7 7 14 14 14 28 28 28 2 2 7 7 28 28 2 7 14 1 1 1 8 8 8 27 27 27 16 16 16 29 29 29 5 5 29 29 5 16 2 2 2 9 9 9 18 18 18 2 2 6 6 9 9 3 3 3 10 10 10 11 11 11 1 1 15 15 19 19 19 20 20 20 1 1 1 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 18 18 18 18 18 18 28 28 28 29 29 29 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 28 28 28 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 16 16 16 16 29 29 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 16 16 16 16 23 23 23 23 23 23 30 30 30 34 34 34 4 8 27 4 8 27 4 8 27 15 16 15 16 15 16 30 30 30 6 9 18 6 9 18 6 9 18 6 10 11 6 10 11 14 17 14 17 34 34 5 12 13 5 12 13 5 12 13 19 20 19 20 19 20 4 12 13 4 12 13 4 12 13 3 17 3 17 24 25 26 24 25 26 31 32 33 35 36 37 -4.564 -130.503 113.1109 117.5481 -8.3908 -124.777 -123.2149 110.8462 -5.54 100.62 -66.2514 -158.916 34.2126 -12.1618 -179.0332 73.3888 -34.9508 175.764 -71.5558 62.303 169.4484 50.1375 -176.0036 -68.8582 -175.5074 -41.6485 65.4969 91.5671 -35.2251 -151.3226 -85.352 147.8558 31.7583 -10.5843 179.3027 165.9938 -4.1193 160.1491 -16.9383 42.828 164.9575 -79.2787 -90.5992 31.5303 147.2941 150.5016 -87.3688 28.395 -95.9924 76.0771 136.945 -50.9854 15.0468 -172.8837 -77.2131 161.3281 46.4177 48.2695 -73.1894 171.9002 167.7107 46.2518 -68.6586 -3.4677 166.8723 -169.9873 0.3527 89.749 -149.9757 -30.1541 -82.4492 37.8261 157.6476 62.5241 -178.5229 -58.6606 -172.0877 -53.7626 68.9011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02626 0.00002 0.00182 0.00528 0.00655 0.00717 0.00757 0.01023 0.01183 0.01389 0.01470 0.01788 0.01806 0.02084 0.02224 0.02364 0.02433 0.02579 0.02686 0.02749 0.02891 0.03323 0.03545 0.03775 0.03813 0.04002 0.04473 0.04549 0.04856 0.05421 0.05717 0.05752 0.06269 0.06425 0.06583 0.06961 0.07509 0.07774 0.08002 0.08145 0.08158 0.08162 0.08589 0.08652 0.09111 0.09438 0.09585 0.09946 0.10495 0.10770 0.11483 0.11861 0.12025 0.12066 0.12734 0.13021 0.13225 0.13496 0.14131 0.14286 0.15235 0.16699 0.17383 0.18137 0.18336 0.18893 0.18998 0.19612 0.21149 0.22091 0.24361 0.26990 0.27835 0.29162 0.30986 0.33535 0.33629 0.33783 0.33965 0.34538 0.34687 0.34719 0.34932 0.35050 0.35334 0.35665 0.35669 0.35693 0.35836 0.36048 0.36113 0.36209 0.36221 0.36502 0.37100 0.37539 0.37622 0.39740 0.40550 0.40968 0.44872 0.48253 0.50864 0.62089 1.35480 R1 D26 D22 D13 D24 1 -0.68233 -0.20842 0.19371 0.18373 0.16687 D17 D12 A18 A9 D14 Angle between quadratic step and forces= 87.47 degrees. 1 2 0.00022702 0.00000010 0.00000010 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 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 A70 A71 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 3.55380 2.06939 2.65008 2.57462 2.77385 2.06566 2.07445 2.83732 2.60696 2.49676 2.89821 2.07881 3.85878 2.90689 2.07746 2.07924 2.07858 2.07756 2.07294 2.67954 2.06014 4.38601 4.47341 3.95785 2.17976 2.74890 2.07505 2.07492 2.07496 2.66861 2.67556 2.08798 2.07124 2.08920 2.06960 2.08241 2.08075 1.70976 1.60211 1.90869 2.11983 1.98459 2.03779 1.87307 1.89911 1.65622 2.02017 2.00026 1.97321 2.21787 1.92698 2.13706 2.14909 1.91880 1.58720 1.93803 1.97894 1.84574 1.91229 1.94522 1.84388 1.98531 1.89986 1.87089 2.04345 1.87138 1.91729 1.89389 1.86554 1.86497 1.95760 2.28895 2.01633 2.20489 2.05634 2.01023 1.50576 1.57352 1.61767 1.58933 1.91782 1.91910 1.91819 1.90182 1.90193 1.90474 1.98743 2.10942 1.93473 1.87800 1.95501 1.90029 1.89145 1.90356 1.85792 1.90258 1.94736 1.91557 1.90540 1.93343 3.16284 3.20700 3.13937 3.15302 3.12054 3.00468 3.14154 3.11505 -0.07966 -2.27771 1.97416 2.05160 -0.14645 -2.17777 -2.15051 1.93463 -0.09669 1.75615 -1.15630 -2.77361 0.59712 -0.21226 -3.12472 1.28088 -0.61001 3.06766 -1.24888 1.08739 2.95743 0.87507 -3.07184 -1.20180 -3.06318 -0.72690 1.14314 1.59815 -0.61479 -2.64108 -1.48967 2.58057 0.55429 -0.18473 3.12942 2.89714 -0.07190 2.79513 -0.29563 0.74749 2.87905 -1.38367 -1.58125 0.55031 2.57077 2.62675 -1.52487 0.49559 -1.67538 1.32780 2.39014 -0.88986 0.26262 -3.01739 -1.34762 2.81571 0.81014 0.84246 -1.27740 3.00023 2.92710 0.80725 -1.19832 -0.06052 2.91247 -2.96684 0.00616 1.56642 -2.61757 -0.52629 -1.43901 0.66019 2.75147 1.09125 -3.11581 -1.02382 -3.00350 -0.93833 1.20255 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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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1.89986 1.87089 2.04344 1.87138 1.91730 1.89390 1.86554 1.86497 1.95760 2.28896 2.01633 2.20489 2.05634 2.01023 1.50576 1.57352 1.61767 1.58933 1.91781 1.91911 1.91820 1.90182 1.90193 1.90475 1.98743 2.10942 1.93473 1.87800 1.95501 1.90029 1.89145 1.90356 1.85792 1.90258 1.94736 1.91558 1.90540 1.93343 3.16285 3.20700 3.13936 3.15304 3.12054 3.00467 3.14150 3.11510 -0.07967 -2.27773 1.97414 2.05159 -0.14647 -2.17779 -2.15052 1.93461 -0.09671 1.75614 -1.15631 -2.77362 0.59711 -0.21226 -3.12472 1.28088 -0.61000 3.06765 -1.24888 1.08739 2.95743 0.87507 -3.07184 -1.20180 -3.06317 -0.72689 1.14314 1.59815 -0.61479 -2.64108 -1.48967 2.58058 0.55429 -0.18473 3.12943 2.89713 -0.07189 2.79512 -0.29563 0.74750 2.87906 -1.38367 -1.58125 0.55032 2.57078 2.62676 -1.52486 0.49560 -1.67537 1.32780 2.39014 -0.88987 0.26262 -3.01739 -1.34763 2.81570 0.81014 0.84245 -1.27741 3.00021 2.92709 0.80724 -1.19833 -0.06051 2.91247 -2.96683 0.00616 1.56732 -2.61667 -0.52535 -1.43810 0.66110 2.75241 1.09125 -3.11581 -1.02382 -3.00351 -0.93835 1.20254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.001601 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.704244e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 14 14 16 18 18 18 21 21 23 23 23 28 29 30 30 30 34 34 34 2 7 14 28 4 8 27 5 16 29 6 9 18 6 10 11 12 13 15 16 17 19 20 22 22 23 24 25 26 30 34 31 32 33 35 36 37 1.8806 1.0951 1.4024 1.3624 1.4679 1.0931 1.0978 1.5014 1.3795 1.3212 1.5337 1.1001 2.042 1.5383 1.0993 1.1003 1.0999 1.0994 1.097 1.4179 1.0902 2.321 2.3672 2.0944 1.1535 1.4547 1.0981 1.098 1.098 1.4122 1.4158 1.1049 1.0961 1.1056 1.0952 1.102 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 2 2 2 7 7 14 1 1 1 4 4 8 5 5 16 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 19 20 21 21 21 24 24 25 1 3 28 28 28 31 31 32 29 29 29 35 35 36 1 1 1 1 1 1 2 2 2 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 16 16 16 18 18 18 18 23 23 23 23 23 23 28 29 30 30 30 30 30 30 34 34 34 34 34 34 7 14 28 14 28 28 4 8 27 8 27 27 16 29 29 6 9 18 9 18 18 6 10 11 10 11 11 5 12 13 12 13 13 15 16 16 14 17 17 19 20 22 22 24 25 26 25 26 26 30 34 31 32 33 32 33 33 35 36 37 36 37 37 97.9618 91.7939 109.3597 121.4571 113.7084 116.7567 107.3189 108.8108 94.8942 115.747 114.6064 113.0565 127.0744 110.4077 122.4444 123.1339 109.9392 90.9396 111.0408 113.3848 105.7533 109.5662 111.453 105.6464 113.7501 108.8539 107.1943 117.0809 107.2224 109.8529 108.5121 106.8877 106.8548 112.1625 131.1472 115.5273 126.331 117.8196 115.1776 86.2738 90.1559 92.6856 91.0617 109.8832 109.9563 109.9044 108.9663 108.9727 109.1335 113.8714 120.8607 110.8518 107.6014 112.0139 108.8789 108.3719 109.066 106.451 109.0099 111.5757 109.7543 109.1715 110.7773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 A65 A66 A67 A68 A69 A70 4 19 22 18 4 19 22 18 18 21 22 18 18 21 22 20 23 21 22 20 23 20 22 19 20 20 22 19 -1 -1 -1 -1 -2 -2 -2 181.2177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.7473 179.8728 180.655 178.7938 172.1554 179.997 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 7 7 7 14 14 14 28 28 28 2 2 7 7 28 28 2 7 14 1 1 1 8 8 8 27 27 27 16 16 16 29 29 29 5 5 29 29 5 16 2 2 2 9 9 9 18 18 18 2 2 6 6 9 9 3 3 3 10 10 10 11 11 11 1 1 15 15 19 19 19 20 20 20 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 18 18 18 18 18 18 28 28 28 29 29 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 28 28 28 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 16 16 16 16 29 29 6 6 6 6 6 6 6 6 6 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 16 16 16 16 23 23 23 23 23 23 30 30 30 34 34 4 8 27 4 8 27 4 8 27 15 16 15 16 15 16 30 30 30 6 9 18 6 9 18 6 9 18 6 10 11 6 10 11 14 17 14 17 34 34 5 12 13 5 12 13 5 12 13 19 20 19 20 19 20 4 12 13 4 12 13 4 12 13 3 17 3 17 24 25 26 24 25 26 31 32 33 35 36 -4.564 -130.503 113.1109 117.5481 -8.3908 -124.777 -123.2149 110.8462 -5.54 100.62 -66.2514 -158.916 34.2126 -12.1618 -179.0332 73.3888 -34.9508 175.764 -71.5558 62.303 169.4484 50.1375 -176.0036 -68.8582 -175.5074 -41.6485 65.4969 91.5671 -35.2251 -151.3226 -85.352 147.8558 31.7583 -10.5843 179.3027 165.9938 -4.1193 160.1491 -16.9383 42.828 164.9575 -79.2787 -90.5992 31.5303 147.2941 150.5016 -87.3688 28.395 -95.9924 76.0771 136.945 -50.9854 15.0468 -172.8837 -77.2131 161.3281 46.4177 48.2695 -73.1894 171.9002 167.7107 46.2518 -68.6586 -3.4677 166.8723 -169.9873 0.3527 89.749 -149.9757 -30.1541 -82.4492 37.8261 157.6476 62.5241 -178.5229 -58.6606 -172.0877 -53.7626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 394 A 372 A 372 647 394 83 83 1870.6337729126 37 37 37 1.00e+00 60 F 0.000000 1.880592 0.000000 3.159172 3.214778 0.000000 2.708272 1.467857 3.242636 0.000000 3.133953 3.183770 1.501444 2.620381 0.000000 3.409917 2.639650 2.483451 1.533669 1.538258 0.000000 1.095074 2.303545 3.116055 2.491414 2.598214 2.945564 0.000000 2.461135 1.093103 2.950574 2.177952 3.382211 2.954964 3.064552 0.000000 2.887970 2.113305 4.040423 1.100061 3.141748 2.184890 2.421919 3.072880 0.000000 2.679181 3.295016 2.161082 2.868130 1.099346 2.221926 1.901491 3.730935 3.064572 0.000000 4.192268 4.250174 2.087119 3.527888 1.100288 2.161197 3.573141 4.389897 3.979368 1.770407 0.000000 4.170765 3.491912 3.405720 2.135639 2.156510 1.099939 3.492346 3.962493 2.323994 2.631243 2.387768 0.000000 4.140275 3.073736 2.574468 2.169340 2.134819 1.099395 3.873739 3.031457 3.034679 3.083337 2.508352 1.766291 0.000000 1.402361 2.380831 2.496303 3.364769 3.132691 3.710607 2.183720 2.313058 3.901598 2.956515 4.116078 4.665344 4.159562 0.000000 2.080996 2.963926 3.422699 4.197940 4.214817 4.715641 3.062099 2.733401 4.719897 4.039248 5.181133 5.695285 5.078764 1.096955 0.000000 2.567881 2.964635 1.379544 3.590258 2.579701 3.392961 2.968630 2.558700 4.359194 2.810627 3.361018 4.406982 3.566992 1.417950 2.134124 0.000000 3.461639 3.735835 2.120231 4.495570 3.532420 4.296972 4.006246 3.075147 5.341378 3.855791 4.173767 5.339589 4.263202 2.124694 2.354470 1.090177 0.000000 4.341350 2.534282 4.698118 2.041979 4.373289 3.001302 4.411613 2.755572 2.568956 4.848974 5.134862 3.400549 2.925249 4.816575 5.383454 4.967384 5.607260 0.000000 4.746336 3.449054 6.209102 2.990083 5.547112 4.284823 4.663560 4.199313 2.558175 5.604889 6.355506 4.318287 4.696079 5.737032 6.238112 6.340423 7.142658 2.320976 0.000000 4.871829 3.221963 3.872715 3.130456 4.195159 3.232680 5.125442 2.603790 4.148180 5.036961 4.783114 3.989988 2.466637 4.650610 5.149294 4.202370 4.465672 2.367228 4.674726 0.000000 7.396785 5.540509 7.621083 5.288777 7.475870 6.058689 7.606744 5.461157 5.669446 8.064719 8.103664 6.288802 5.647335 7.741204 8.069064 7.828991 8.211610 3.247692 4.073514 4.061962 0.000000 6.285214 4.429058 6.544677 4.135921 6.357656 4.947232 6.464365 4.409578 4.547648 6.919604 7.022752 5.220353 4.604516 6.661775 7.052722 6.766746 7.219281 2.094405 3.198280 3.189677 1.153479 0.000000 8.813871 6.961722 9.006692 6.742911 8.899429 7.478916 9.051227 6.834842 7.098134 9.511943 9.491871 7.671600 7.012854 9.128715 9.396421 9.200785 9.516078 4.702223 5.329038 5.318418 1.454654 2.608131 0.000000 9.033380 7.214345 9.393648 7.210113 9.413573 8.058946 9.389446 7.018579 7.594597 9.995399 10.081200 8.361757 7.608557 9.292985 9.434165 9.436482 9.671895 5.188342 5.767071 5.700882 2.099590 3.155340 1.098070 0.000000 9.362658 7.485086 9.197428 7.193021 9.137533 7.734970 9.574991 7.260223 7.642145 9.847812 9.634510 7.914003 7.136097 9.569904 9.875602 9.485100 9.742599 5.180909 6.111108 5.404059 2.100450 3.157106 1.098001 1.787480 0.000000 9.313950 7.501383 9.672119 7.170788 9.419435 7.944353 9.472915 7.512870 7.374988 9.970838 9.996705 8.010091 7.570927 9.764739 10.072767 9.910153 10.309255 5.171140 5.379949 6.123233 2.099818 3.154896 1.098021 1.787568 1.789299 0.000000 2.256976 1.097751 4.281104 2.168301 4.207178 3.582841 2.797004 1.827519 2.411113 4.172078 5.277092 4.289328 4.043072 2.997129 3.294150 3.868440 4.558521 2.703671 2.991037 3.861098 5.379713 4.335055 6.747502 6.900252 7.408383 7.219495 0.000000 1.362429 2.662997 4.495525 3.641116 4.464350 4.619871 2.062810 3.298044 3.561781 3.896194 5.507785 5.285177 5.370215 2.354392 2.449162 3.729970 4.457122 4.990954 4.890022 5.824407 7.812979 6.761934 9.173182 9.284463 9.843804 9.612195 2.436146 0.000000 4.454271 4.235471 1.321226 4.112837 2.320222 3.079028 4.407550 3.775157 5.000878 3.211763 2.351057 3.879895 2.723869 3.687188 4.480014 2.367373 2.602574 5.224781 7.022056 3.880274 7.841855 6.847695 9.150373 9.577245 9.183801 9.875582 5.319588 5.781941 0.000000 2.325433 3.169466 5.400554 3.766556 5.010244 4.906814 2.487434 4.074247 3.285783 4.358814 6.007136 5.325574 5.775996 3.611297 3.841686 4.887233 5.721147 5.006726 4.263480 6.361201 7.725546 6.703542 9.058623 9.221776 9.816183 9.341847 2.675314 1.412167 6.686349 0.000000 2.643086 3.719368 5.468593 3.983274 4.850811 4.889561 2.358333 4.686610 3.331896 4.032474 5.734632 5.140126 5.877916 3.977416 4.394103 5.135325 6.064848 5.482418 4.667970 6.861129 8.352056 7.295981 9.714580 9.973368 10.438726 9.945341 3.460634 2.079866 6.762668 1.104911 0.000000 3.242363 4.066758 6.386578 4.781465 6.082425 5.983222 3.532594 4.885778 4.293425 5.412307 7.083346 6.403147 6.822030 4.383885 4.382231 5.741735 6.480991 5.815703 4.855482 7.216267 8.284480 7.334933 9.545129 9.613236 10.371768 9.793205 3.393219 2.032644 7.675622 1.096052 1.790494 0.000000 2.632286 2.754641 5.435533 3.178974 4.949420 4.508013 2.730428 3.746802 2.613238 4.472428 5.952635 4.862546 5.319247 3.934753 4.256506 5.078088 5.933464 4.128178 3.171073 5.759026 6.728331 5.727905 8.047545 8.246959 8.827199 8.284295 2.088758 2.094486 6.645520 1.105558 1.792515 1.793109 0.000000 5.196878 4.823783 2.381044 4.978809 3.644855 4.181872 5.401076 4.075119 5.979266 4.496693 3.763947 5.066949 3.612518 4.175946 4.689741 2.809987 2.476600 5.717541 7.720019 3.893908 7.952405 7.063540 9.159551 9.478564 9.114100 9.998330 5.832019 6.424239 1.415845 7.469452 7.707226 8.379836 7.420799 0.000000 6.199753 5.705615 3.244581 5.681365 4.289352 4.722551 6.317686 4.969000 6.682854 5.228931 4.173270 5.472075 3.996226 5.243940 5.782692 3.873639 3.561011 6.254171 8.356454 4.273554 8.242743 7.430885 9.371219 9.745980 9.199581 10.219128 6.725705 7.457518 2.020470 8.445887 8.646993 9.385174 8.336690 1.095186 0.000000 4.966560 4.292293 2.643791 4.597336 3.885007 4.082690 5.319428 3.397501 5.664007 4.744342 4.238079 5.053486 3.430528 3.980971 4.380435 2.808261 2.442501 5.030039 7.115357 3.055798 7.067747 6.220157 8.244911 8.497069 8.225516 9.122946 5.217335 6.109925 2.057999 7.141055 7.520052 8.007042 6.995062 1.101963 1.797097 0.000000 5.377721 5.316951 2.782275 5.672420 4.192422 4.970167 5.674185 4.554759 6.629504 4.862995 4.336248 5.886990 4.552923 4.176408 4.525012 2.821953 2.171723 6.548911 8.450103 4.799174 8.838220 7.942201 10.045022 10.290011 10.035207 10.906089 6.276290 6.521019 2.088917 7.691712 7.933076 8.536497 7.787548 1.101088 1.789931 1.813164 0.000000 C12H19Cl2NO2Pd 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 0 367.45989999999995 AuxInfo=1/1/N:30,34,4,6,2,5,14,16,1,3,28,29;23,21,22;19;20;18/CRV:3.3,7.3,8.3,10.3;2.2,3.1;;;/rA:37CCC3CCCHHHHHHHC3HC3HPdClClC2N2CHHHHOOCHHHCHHH/rB:s1;;s2;s3;s4s5;s1;s2;s4;s5;s5;s6;s6;s1;s14;s3s14;s16;s4;s18;s18;;s18s21;s21;s23;s23;s23;s2;s1;s3;s28;s30;s30;s30;s29;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3759201 0.1974800 0.1471712 1 -1719.98496833 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 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. CalDSu exits because no D1Ps are significant. 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 3.35D+02 1.27D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 7.27D+01 2.62D+00. 111 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 3.98D+00 3.21D-01. 111 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 5.55D-02 3.21D-02. 111 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 3.24D-04 1.66D-03. 111 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 1.29D-06 1.03D-04. 76 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 3.78D-09 4.74D-06. 10 vectors produced by pass 7 Test12= 2.40D-14 1.00D-09 XBig12= 9.54D-12 3.47D-07. 3 vectors produced by pass 8 Test12= 2.40D-14 1.00D-09 XBig12= 2.55D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 755 with 114 vectors. Isotropic polarizability for W= 0.000000 229.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT7203.300S Mon May 9 03:03:12 2022 -100.22594 -100.22221 -18.88537 -18.84666 -14.13755 -10.16471 -10.13817 -10.12344 -10.12228 -10.11555 -10.11374 -10.10588 -10.08782 -10.07463 -10.07180 -10.04846 -10.04727 -9.06998 -9.06655 -7.09363 -7.09072 -7.08641 -7.08610 -7.08282 -7.08223 -3.38473 -2.12192 -2.11208 -2.08441 -1.14452 -1.10641 -0.96586 -0.89499 -0.84444 -0.82351 -0.82153 -0.77795 -0.76384 -0.73308 -0.72579 -0.71398 -0.69632 -0.65217 -0.61556 -0.59876 -0.58512 -0.56948 -0.56709 -0.55557 -0.54151 -0.52990 -0.51520 -0.51500 -0.50467 -0.50008 -0.49038 -0.48089 -0.47398 -0.46291 -0.45564 -0.44579 -0.42870 -0.41837 -0.41001 -0.40676 -0.40492 -0.39348 -0.38770 -0.37648 -0.37004 -0.36338 -0.34236 -0.32274 -0.32260 -0.31536 -0.29302 -0.28352 -0.27924 -0.27065 -0.26331 -0.24350 -0.23216 -0.22767 -0.08300 -0.00242 0.03692 0.04782 0.05478 0.07796 0.07921 0.08956 0.10137 0.11164 0.11292 0.12597 0.12783 0.13879 0.14930 0.15177 0.15433 0.16186 0.16503 0.16655 0.16782 0.17130 0.17851 0.18351 0.19457 0.19695 0.20104 0.21209 0.21558 0.22062 0.23840 0.25008 0.25281 0.26461 0.26927 0.28626 0.29224 0.30374 0.32156 0.33272 0.34193 0.36652 0.38182 0.39417 0.40427 0.43494 0.45035 0.45531 0.46663 0.47240 0.47442 0.47611 0.48252 0.49135 0.49246 0.50090 0.50513 0.51592 0.51870 0.53126 0.54263 0.55423 0.55628 0.57334 0.58043 0.59269 0.60004 0.60343 0.61507 0.62055 0.63069 0.63714 0.64983 0.65386 0.65729 0.66094 0.66489 0.66500 0.66633 0.66930 0.67909 0.68449 0.68586 0.69209 0.69581 0.69885 0.71134 0.71223 0.71676 0.72419 0.72971 0.73700 0.73920 0.74207 0.75706 0.76027 0.76712 0.77106 0.78931 0.79944 0.80384 0.81675 0.82104 0.83851 0.85300 0.86507 0.87693 0.88220 0.89943 0.90150 0.90866 0.91296 0.91991 0.92555 0.93022 0.94178 0.94391 0.95272 0.96093 0.97830 0.99261 1.00204 1.00594 1.02310 1.04147 1.04885 1.06662 1.07326 1.10227 1.10298 1.11472 1.12908 1.13565 1.15729 1.17096 1.17817 1.19707 1.20619 1.21500 1.23548 1.25318 1.27078 1.28094 1.28556 1.30953 1.31353 1.34238 1.35126 1.35902 1.38613 1.39599 1.42434 1.44283 1.46409 1.46874 1.48430 1.49830 1.50141 1.50557 1.52615 1.54132 1.54275 1.54822 1.55642 1.56450 1.57491 1.59383 1.60383 1.61051 1.61902 1.66214 1.66793 1.68416 1.68979 1.71942 1.73193 1.73596 1.74697 1.74784 1.75606 1.75868 1.75878 1.76185 1.77870 1.78489 1.78537 1.79054 1.81857 1.82280 1.83271 1.85191 1.86502 1.86886 1.87301 1.87905 1.88879 1.89423 1.91942 1.92684 1.93890 1.95066 1.95650 1.96525 1.97895 1.98343 2.00711 2.01557 2.01900 2.02424 2.02763 2.04141 2.08432 2.09023 2.11734 2.13530 2.13556 2.14048 2.15563 2.16957 2.18535 2.19810 2.21239 2.22278 2.23223 2.24262 2.26250 2.28247 2.29256 2.30177 2.31148 2.32454 2.34134 2.35358 2.35635 2.36211 2.38277 2.38736 2.39363 2.39595 2.41326 2.42280 2.42877 2.44525 2.46126 2.47741 2.48279 2.49792 2.51913 2.53758 2.55337 2.57425 2.62858 2.63497 2.64098 2.66264 2.67143 2.71286 2.72871 2.75673 2.75792 2.76343 2.77310 2.78074 2.79291 2.80443 2.81781 2.83406 2.85059 2.88433 2.89293 2.91611 2.91984 2.93746 2.96947 2.98224 2.98729 2.99333 3.00774 3.03056 3.04246 3.06948 3.10561 3.16800 3.31472 3.40649 3.40879 3.49231 3.54959 51.39165 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 C C C C C C H H H H H H H C H C H Pd Cl Cl C N C H H H H O O C H H H C H H H 0.112715 0.025737 0.046104 -0.135373 0.086071 0.130957 0.021200 0.070986 0.015013 0.011555 0.022452 0.025808 0.017037 0.024532 0.046915 -0.024565 -0.010639 -0.084489 -0.329972 -0.354689 -0.281337 0.198307 0.086079 0.078452 0.079347 0.081052 0.072375 -0.315772 -0.253128 0.165748 0.014337 0.042340 0.025643 0.147780 0.054667 0.049110 0.037645 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 16 18 19 20 21 22 23 28 29 30 34 C C C C C C C C Pd Cl Cl C N C O O C C 0.133915 0.169097 0.046104 -0.120360 0.120078 0.173803 0.071446 -0.035204 -0.084489 -0.329972 -0.354689 -0.281337 0.198307 0.324929 -0.315772 -0.253128 0.248069 0.289201 -0.00000 307.053 -14.662 228.452 -6.978 1.557 154.366 375.521 -19.419 305.229 -20.486 -1.350 225.079 -486.8593 -7.7790 -4.9883 -1.6994 0.0012 0.0026 0.0030 15.7474 25.1487 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -486.8593 15.7213 25.1261 29.1311 40.8338 47.3983 83.5163 99.3841 106.2297 109.8595 116.7196 145.3965 164.3213 170.3150 190.9109 200.6969 216.0552 227.3247 241.4709 248.6792 254.6296 258.8522 277.4712 291.8496 322.9739 325.0227 340.5871 369.7147 390.7052 417.0009 427.6207 439.9675 454.1603 464.6393 531.7484 633.4007 683.0035 709.8084 777.5796 808.0028 834.7464 875.3416 930.4479 940.3442 964.9627 979.0828 981.4705 1024.9878 1025.4524 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