Gaussian 16 GINC-EXP-5-32 SEFOFDAU ts bonod 6 17 at 2.2 angstroms from scan DREAM624_imbeggingyou_combo1 (scan bond 6 17 toget back to octatriene in this stepwise 3,3 rearran gewment, last file DREAM622_imbeggingyou_combo1 (min of DREAM619_imbeg gingyou_combo1 irc (forward irc of DREAM616_imbeggingyou_combo1 ts, se ems to correspond to the bond formation and breakinng of atoms 1 and 2 (took DREAM600_imbe ggingyou_combo1 and made atoms 1 2 and 6 17 and m ade them both2.1 and guessed a ts)))) ES64L-G16RevC.01 29-Aug-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 30 30 71 71 310 (5D, 7F) def2SVP 84 84 C1[X(C10H15Cl2NOPd)] C1[X(C10H15Cl2NOPd)] 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 0 327.4391 AuxInfo=1/1/N:6,5,4,3,2,17,1,16,29;24,22,23;20;21;19/CRV:1.3,2.3,3.3,4.3,6.3,8.3;2.2,3.1;;;/rA:30CCC3CC3C3HHHHHHHHHC3C3HPdClClC2N2CHHHHOH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s2;s5;s6;s6;s1;s3s16;s17;s4;s19;s19;;s19s22;s22;s24;s24;s24;s3;s16;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=oh_c4_stepwise33_ts1.log 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 16 16 17 19 19 19 22 22 24 24 24 29 2 7 11 16 4 8 12 5 17 28 6 9 19 10 13 14 15 17 29 18 20 21 23 23 24 25 26 27 30 1.5803 1.1007 1.1003 1.4836 1.4982 1.0972 1.0992 1.3412 1.502 1.07 1.4453 1.096 2.065 1.0961 1.0933 1.0975 1.0962 1.4024 1.43 1.0978 2.3184 2.335 2.0785 1.1532 1.4544 1.098 1.098 1.098 0.96 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 7 7 11 1 1 1 4 4 8 5 5 17 2 2 2 6 6 9 3 3 10 4 4 14 1 1 17 3 3 16 4 4 20 21 22 22 22 25 25 26 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 16 16 16 17 17 17 19 19 19 19 24 24 24 24 24 24 29 7 11 16 11 16 16 4 8 12 8 12 12 17 28 28 6 9 19 9 19 19 10 13 13 14 15 15 17 29 29 16 18 18 20 21 23 23 25 26 27 26 27 27 30 108.9013 109.1188 107.7761 108.6542 110.3616 111.9759 108.2746 109.6788 108.1328 110.708 112.0776 107.9219 126.2423 123.8715 109.8859 113.8898 113.6452 119.7138 113.7409 89.8837 103.6218 123.4225 120.7573 115.7711 118.7258 115.8402 114.1294 118.4085 119.1879 122.1957 122.198 112.3839 116.1489 86.5014 92.3278 91.2151 90.1327 109.8832 109.8806 109.8944 109.1301 109.0803 108.9492 109.5 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 4 20 23 19 4 20 23 19 19 19 22 23 19 19 22 23 23 21 24 22 23 21 24 22 21 23 20 21 21 23 20 21 -1 -1 -1 -1 -2 -2 -2 -2 182.4605 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.3478 179.8813 180.551 181.5899 185.8963 179.9308 181.9027 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 7 7 7 11 11 11 16 16 16 2 2 7 7 11 11 1 1 1 8 8 8 12 12 12 17 17 28 28 5 5 28 28 2 2 9 9 19 19 2 2 6 6 9 9 1 1 29 29 1 17 20 20 20 21 21 21 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 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 19 19 19 19 19 19 2 2 2 2 2 2 2 2 2 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 17 17 17 17 6 6 6 6 6 6 19 19 19 19 19 19 17 17 17 17 29 29 24 24 24 24 24 24 4 8 12 4 8 12 4 8 12 17 29 17 29 17 29 6 9 19 6 9 19 6 9 19 10 13 10 13 16 18 16 18 14 15 14 15 14 15 20 21 20 21 20 21 3 18 3 18 30 30 25 26 27 25 26 27 -66.9817 172.1153 54.6633 174.5602 53.6572 -63.7948 52.7534 -68.1497 174.3984 -77.3142 97.563 41.4914 -143.6314 162.6676 -22.4552 -56.9993 75.4243 -161.4902 63.2632 -164.3132 -41.2277 -176.1839 -43.7603 79.3253 -6.6259 176.0321 173.5738 -3.7682 123.7287 -90.9287 -56.4476 88.895 167.7918 -50.6369 35.4142 176.9855 -69.4419 72.1294 -149.1596 36.7818 93.1216 -80.937 -21.3198 164.6216 -41.184 174.6737 144.1015 -0.0409 91.6193 -93.7059 11.9786 131.6183 -108.26 -173.8978 -54.2582 65.8636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 329 A 310 A 544 329 1413.1997512201 30 1.00e+00 60 F Berny optimization. saddle point Step number 90 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.08323 0.00002 0.00310 0.00643 0.00886 0.01294 0.01655 0.01791 0.01859 0.02281 0.02377 0.02431 0.02489 0.02680 0.02965 0.03295 0.03707 0.03753 0.03799 0.03962 0.04396 0.04650 0.05411 0.05484 0.05611 0.06077 0.06462 0.06575 0.06626 0.06911 0.07873 0.08489 0.09231 0.09744 0.10025 0.10161 0.10354 0.10454 0.10910 0.11023 0.11724 0.12035 0.12071 0.12426 0.12791 0.13133 0.14160 0.14996 0.16056 0.16189 0.16799 0.19233 0.19343 0.20685 0.23709 0.24968 0.27412 0.31337 0.31507 0.34501 0.34743 0.35012 0.35090 0.35335 0.35620 0.35669 0.35771 0.35780 0.35867 0.35992 0.36242 0.36903 0.36986 0.37413 0.37564 0.41567 0.41860 0.55498 0.58031 0.58830 0.63619 0.78284 1.28769 1.35944 5.902535405e-12 0.00000000e+00 Linear search 1 2 3 0.00094413 0.00000149 0.00000000 0.00000144 0.00000001 0.00000001 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 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 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 2.98732 2.07580 2.07497 2.77987 2.83209 2.07808 2.07590 2.52582 2.82897 2.07448 2.72561 2.07233 3.90419 2.07082 2.06548 2.07143 2.07484 2.63576 2.50615 2.08193 4.39566 4.37954 3.91438 2.17902 2.74826 2.07499 2.07502 2.07488 1.83585 1.91586 1.91264 1.83602 1.93215 1.92919 1.93565 1.88268 1.89228 1.89490 1.93328 1.96510 1.89400 2.23432 2.05965 1.98805 1.98245 1.98653 2.10311 1.99587 1.56892 1.78556 2.16914 2.08306 2.03079 2.07434 2.01385 2.01269 2.12124 1.99555 2.12572 2.13259 1.99946 2.00034 1.50802 1.60276 1.59768 1.57843 1.91793 1.91727 1.91823 1.90128 1.90434 1.90459 1.94339 3.18118 3.17610 3.14196 3.13819 3.17556 3.24380 3.14009 3.17552 -1.08274 3.10598 1.05152 3.07498 0.98052 -1.07395 0.99314 -1.10133 3.12740 -1.40837 1.43566 0.65857 -2.78059 2.80838 -0.63078 -1.05666 1.26821 -2.88509 1.01175 -2.94656 -0.81668 3.13609 -0.82221 1.30767 -0.06997 3.09355 3.12701 0.00734 2.00510 -1.73050 -1.18997 1.35761 2.92609 -0.85589 0.60568 3.10689 -1.20037 1.30084 -2.64348 0.60160 1.58723 -1.45088 -0.41886 2.82622 -0.69975 3.03612 2.76157 0.21425 -2.99858 -0.15540 -1.08693 1.00656 3.09518 1.95296 -2.23674 -0.14812 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00011 -0.00008 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00332 0.00330 0.00337 0.00332 0.00329 0.00337 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00011 -0.00008 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00332 0.00330 0.00337 0.00332 0.00329 0.00337 2.98732 2.07580 2.07497 2.77987 2.83209 2.07808 2.07590 2.52582 2.82897 2.07448 2.72561 2.07233 3.90420 2.07082 2.06548 2.07143 2.07484 2.63576 2.50616 2.08193 4.39566 4.37954 3.91437 2.17902 2.74826 2.07499 2.07502 2.07488 1.83585 1.91586 1.91264 1.83603 1.93215 1.92919 1.93564 1.88268 1.89228 1.89490 1.93328 1.96510 1.89400 2.23432 2.05965 1.98805 1.98245 1.98653 2.10311 1.99587 1.56892 1.78556 2.16913 2.08307 2.03079 2.07434 2.01386 2.01269 2.12124 1.99555 2.12572 2.13259 1.99946 2.00034 1.50802 1.60276 1.59768 1.57842 1.91790 1.91730 1.91824 1.90128 1.90433 1.90460 1.94338 3.18118 3.17610 3.14197 3.13817 3.17556 3.24380 3.14020 3.17544 -1.08278 3.10594 1.05148 3.07495 0.98049 -1.07398 0.99311 -1.10136 3.12736 -1.40835 1.43568 0.65859 -2.78056 2.80840 -0.63075 -1.05664 1.26824 -2.88507 1.01178 -2.94653 -0.81665 3.13612 -0.82218 1.30769 -0.06997 3.09355 3.12701 0.00733 2.00511 -1.73049 -1.18996 1.35762 2.92610 -0.85589 0.60568 3.10688 -1.20037 1.30083 -2.64349 0.60160 1.58721 -1.45089 -0.41888 2.82621 -0.69975 3.03613 2.76156 0.21425 -2.99860 -0.15541 -1.08360 1.00986 3.09855 1.95628 -2.23345 -0.14476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.006197 0.000944 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.069633e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 16 16 17 19 19 19 22 22 24 24 24 29 2 7 11 16 4 8 12 5 17 28 6 9 19 10 13 14 15 17 29 18 20 21 23 23 24 25 26 27 30 1.5808 1.0985 1.098 1.471 1.4987 1.0997 1.0985 1.3366 1.497 1.0978 1.4423 1.0966 2.066 1.0958 1.093 1.0962 1.098 1.3948 1.3262 1.1017 2.3261 2.3176 2.0714 1.1531 1.4543 1.098 1.0981 1.098 0.9715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 11 1 1 1 4 4 8 5 5 17 2 2 2 6 6 9 3 3 10 4 4 14 1 1 17 3 3 16 4 4 20 21 22 22 22 25 25 26 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 16 16 16 17 17 17 19 19 19 19 24 24 24 24 24 24 29 7 11 16 11 16 16 4 8 12 8 12 12 17 28 28 6 9 19 9 19 19 10 13 13 14 15 15 17 29 29 16 18 18 20 21 23 23 25 26 27 26 27 27 30 109.771 109.5862 105.1961 110.7041 110.5343 110.9045 107.8694 108.4199 108.5698 110.7686 112.5919 108.5183 128.017 118.0094 113.9067 113.5858 113.82 120.4994 114.3549 89.8923 102.3052 124.2823 119.3508 116.3558 118.8512 115.3853 115.3189 121.5379 114.3369 121.7947 122.1885 114.5606 114.611 86.4034 91.8311 91.54 90.4372 109.8891 109.8517 109.9065 108.9353 109.1104 109.1248 111.3479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 4 20 23 19 4 20 23 19 19 22 23 19 19 22 23 21 24 22 23 21 24 21 23 20 21 21 23 20 -1 -1 -1 -1 -2 -2 -2 182.2684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.9773 180.021 179.8051 181.9464 185.856 179.9139 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 7 7 7 11 11 11 16 16 16 2 2 7 7 11 11 1 1 1 8 8 8 12 12 12 17 17 28 28 5 5 28 28 2 2 9 9 19 19 2 2 6 6 9 9 1 1 29 29 1 17 20 20 20 21 21 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 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 19 19 19 19 19 2 2 2 2 2 2 2 2 2 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 17 17 17 17 6 6 6 6 6 6 19 19 19 19 19 19 17 17 17 17 29 29 24 24 24 24 24 4 8 12 4 8 12 4 8 12 17 29 17 29 17 29 6 9 19 6 9 19 6 9 19 10 13 10 13 16 18 16 18 14 15 14 15 14 15 20 21 20 21 20 21 3 18 3 18 30 30 25 26 27 25 26 -62.0366 177.9595 60.2474 176.1835 56.1796 -61.5325 56.9026 -63.1013 179.1865 -80.6937 82.2571 37.7333 -159.3159 160.9083 -36.1409 -60.5424 72.6632 -165.3034 57.9689 -168.8254 -46.7921 179.6849 -47.1094 74.9239 -4.0088 177.2471 179.1644 0.4204 114.884 -99.1501 -68.1804 77.7855 167.6528 -49.0386 34.7029 178.0115 -68.776 74.5326 -151.4605 34.4691 90.9413 -83.1291 -23.9991 161.9305 -40.0926 173.957 158.2262 12.2758 -171.8061 -8.904 -62.2762 57.6717 177.3405 111.8964 -128.1557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.580261 0.000000 3.046644 3.779715 0.000000 2.495341 1.498227 3.230943 0.000000 3.892531 4.211480 1.341159 3.289591 0.000000 2.913671 2.467258 2.834119 1.445280 3.083116 0.000000 1.100734 2.199042 2.635340 2.782389 3.360228 3.337059 0.000000 2.206504 1.097151 4.572006 2.147307 5.094711 2.772633 3.098710 0.000000 2.902160 2.182458 2.993066 1.096018 2.694562 2.136720 2.756367 3.074808 0.000000 4.156684 4.064572 2.149325 2.840425 1.096109 2.651681 3.798705 4.876323 2.225619 0.000000 1.100255 2.201528 4.004547 3.443749 4.930519 3.893701 1.787994 2.492302 3.898858 5.248950 0.000000 2.187833 1.099187 4.445973 2.165839 4.722450 3.421001 2.472000 1.775996 2.468865 4.577807 2.534483 0.000000 4.684049 5.078571 2.119825 4.224019 1.093277 4.161627 3.960753 6.033921 3.461403 1.854384 5.657835 5.440143 0.000000 3.849992 3.469022 2.857329 2.195039 2.759130 1.097541 4.076573 3.840166 2.487276 2.115276 4.883026 4.326154 3.794323 0.000000 3.217757 2.745088 3.649107 2.161362 4.094793 1.096173 3.919258 2.608883 3.089777 3.708603 4.001131 3.787481 5.185666 1.841151 0.000000 1.483646 2.475884 2.543184 2.802152 3.641290 2.415091 2.132904 2.783829 3.360306 3.940800 2.152557 3.415676 4.564411 3.235687 2.517189 0.000000 2.479490 3.147248 1.502022 2.759323 2.537059 1.954396 2.664576 3.638743 3.062129 2.850981 3.395956 4.080746 3.520707 2.323425 2.419172 1.402439 0.000000 3.457466 4.065083 2.171906 3.574518 3.097794 2.414907 3.732618 4.372105 3.951439 3.349831 4.267810 5.067157 4.040803 2.493476 2.588598 2.128170 1.097826 0.000000 4.435804 3.094499 4.975027 2.064998 4.719676 2.518121 4.827638 3.157176 2.555685 3.874779 5.244039 3.491572 5.605746 2.769482 2.769339 4.585256 4.419630 4.915483 0.000000 5.389479 4.396304 4.750999 3.009167 3.896728 3.390707 5.320450 4.931396 2.580072 2.852162 6.384760 4.620998 4.454814 2.981616 4.167822 5.527833 4.862998 5.357186 2.318447 0.000000 4.558025 3.270726 6.046848 3.179306 6.263673 3.334946 5.376154 2.533790 4.149284 5.648870 4.983950 3.798247 7.276135 4.018943 2.777630 4.609961 4.989240 5.346542 2.334971 4.646938 0.000000 7.620190 6.185527 8.017136 5.294244 7.546332 5.521941 8.041131 5.990734 5.620215 6.527772 8.333359 6.388715 8.312905 5.435771 5.498886 7.706155 7.469290 7.739242 3.231446 4.011992 3.997816 0.000000 6.478741 5.064443 6.909276 4.142186 6.493413 4.407660 6.894430 4.923770 4.503426 5.509521 7.217381 5.316728 7.298482 4.391056 4.439704 6.576185 6.355204 6.681223 2.078542 3.146414 3.129681 1.153164 0.000000 9.064269 7.613374 9.429528 6.747686 8.908982 6.945587 9.489490 7.374193 7.044884 7.864432 9.753622 7.773959 9.635872 6.803423 6.878654 9.139980 8.888744 9.106918 4.685655 5.262033 5.252898 1.454379 2.607541 0.000000 9.576971 8.144258 9.711722 7.172896 9.051311 7.415588 9.894036 8.032905 7.313761 7.977434 10.326016 8.249957 9.679626 7.162637 7.486952 9.685415 9.325365 9.564753 5.156815 5.259255 6.086973 2.099293 3.153916 1.097995 0.000000 9.392207 7.879580 10.061116 7.188462 9.599995 7.520230 9.857078 7.562721 7.528800 8.586258 9.987609 7.939365 10.340366 7.512214 7.401660 9.583353 9.474311 9.756999 5.158003 5.962621 5.425375 2.099288 3.155022 1.098030 1.789264 0.000000 9.505632 8.117720 9.769290 7.225004 9.303411 7.217881 9.995333 7.803787 7.607230 8.261972 10.200617 8.400552 10.073954 7.018963 7.036067 9.424444 9.134420 9.225909 5.175417 5.834472 5.520457 2.099465 3.155439 1.098037 1.788717 1.787286 0.000000 3.256963 4.333641 1.070000 4.079224 2.131477 3.771942 2.697470 5.129711 3.836213 3.114398 4.016773 4.918295 2.497854 3.895828 4.478254 2.816029 2.119981 2.687070 5.946879 5.756334 6.865055 9.044250 7.924535 10.466484 10.757521 11.070632 10.816069 0.000000 2.513051 3.378112 3.789626 3.902126 4.953322 3.324670 3.357445 3.234022 4.648184 5.223692 2.639618 4.327822 5.883969 4.145218 2.941127 1.430000 2.479685 2.657691 5.381269 6.651692 4.803587 8.289432 7.213810 9.672396 10.334119 10.066874 9.843936 3.923863 0.000000 2.946777 4.093491 4.039538 4.688731 5.313770 4.143097 3.621389 4.038330 5.324443 5.749073 2.876383 4.950895 6.143754 4.891733 3.853796 1.970533 2.933373 3.043106 6.287159 7.432432 5.746822 9.237935 8.154484 10.626172 11.275344 11.023315 10.797216 3.919643 0.960000 0.000000 C10H15Cl2NOPd 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 0 327.4391 AuxInfo=1/1/N:6,5,4,3,2,17,1,16,29;24,22,23;20;21;19/CRV:1.3,2.3,3.3,4.3,6.3,8.3;2.2,3.1;;;/rA:30CCC3CC3C3HHHHHHHHHC3C3HPdClClC2N2CHHHHOH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s2;s5;s6;s6;s1;s3s16;s17;s4;s19;s19;;s19s22;s22;s24;s24;s24;s3;s16;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6660618 0.2320436 0.1875320 -100.23190 -100.22751 -18.86435 -14.14464 -10.17316 -10.12895 -10.11714 -10.10206 -10.10040 -10.08141 -10.08053 -10.06601 -10.05789 -10.04906 -9.07636 -9.07199 -7.10066 -7.09642 -7.09255 -7.09190 -7.08792 -7.08766 -3.39921 -2.13424 -2.12960 -2.09723 -1.09265 -0.97231 -0.90273 -0.83428 -0.82739 -0.79966 -0.77486 -0.73993 -0.73160 -0.69021 -0.65674 -0.61905 -0.60472 -0.57330 -0.56947 -0.53753 -0.52227 -0.51904 -0.51891 -0.51235 -0.50801 -0.48657 -0.47617 -0.47278 -0.44721 -0.43183 -0.42019 -0.41530 -0.41226 -0.39780 -0.38741 -0.38018 -0.37248 -0.35869 -0.33718 -0.32881 -0.31898 -0.31009 -0.29172 -0.28826 -0.27969 -0.27135 -0.25657 -0.24846 -0.23888 -0.07314 -0.00603 0.01353 0.03214 0.04289 0.06367 0.07630 0.08120 0.09976 0.11156 0.11691 0.12978 0.13274 0.13720 0.15624 0.16023 0.16284 0.16453 0.17618 0.18441 0.18927 0.19439 0.20442 0.21024 0.21168 0.22862 0.23987 0.25727 0.26446 0.27089 0.28811 0.31395 0.32547 0.33319 0.34798 0.37155 0.38397 0.41829 0.42583 0.44378 0.44935 0.45787 0.46904 0.47184 0.47323 0.49175 0.50041 0.50743 0.51851 0.52097 0.52818 0.54802 0.55401 0.56974 0.59101 0.59643 0.59733 0.60662 0.61061 0.62420 0.64094 0.64565 0.65696 0.66133 0.66226 0.66282 0.67289 0.68002 0.68125 0.68954 0.69509 0.69992 0.70867 0.71149 0.71297 0.72197 0.73135 0.73592 0.74252 0.74799 0.75282 0.77103 0.77682 0.79223 0.81263 0.83532 0.85105 0.85945 0.86547 0.88657 0.88953 0.89652 0.90719 0.91079 0.92144 0.92374 0.93213 0.93539 0.95038 0.95724 0.98008 0.98865 0.99445 1.01342 1.02924 1.03672 1.04585 1.06463 1.06697 1.08397 1.11321 1.12942 1.13441 1.13999 1.14849 1.16939 1.18536 1.19039 1.20364 1.23634 1.24106 1.27391 1.28114 1.28804 1.30488 1.32158 1.34759 1.36631 1.37670 1.42434 1.45908 1.46157 1.47583 1.49831 1.50249 1.53883 1.54817 1.55201 1.57115 1.57390 1.59560 1.59719 1.60582 1.62320 1.63471 1.68586 1.69116 1.70556 1.72881 1.74346 1.75452 1.75520 1.75542 1.76473 1.77984 1.78145 1.79665 1.80849 1.82573 1.83294 1.84480 1.85706 1.86816 1.87019 1.89566 1.90869 1.91885 1.94489 1.95377 1.96469 1.97300 1.99432 2.01404 2.01652 2.02716 2.03194 2.08048 2.10300 2.11774 2.13293 2.13439 2.14716 2.16382 2.18643 2.21111 2.21903 2.22411 2.23200 2.25810 2.26292 2.29565 2.31540 2.34514 2.35036 2.35641 2.37187 2.37274 2.37916 2.39431 2.40992 2.41252 2.42220 2.43635 2.45344 2.46354 2.47789 2.49543 2.51014 2.54001 2.56526 2.57125 2.59232 2.65334 2.68686 2.69328 2.73691 2.75281 2.75436 2.75552 2.79771 2.81262 2.84382 2.88034 2.91031 2.91088 2.91834 2.94730 2.95399 2.98149 2.98798 2.99709 3.02959 3.04453 3.07150 3.21305 3.33602 3.40312 3.65946 51.39776 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 C C C C C C H H H H H H H H H C C H Pd Cl Cl C N C H H H H O H 0.114363 0.120339 -0.031531 -0.137971 0.014059 0.027970 0.031681 0.026700 0.032816 0.032466 0.020113 0.036160 0.035477 0.086630 0.081045 -0.048675 0.008486 0.041119 -0.081453 -0.315812 -0.323955 -0.273524 0.200710 0.085204 0.082774 0.081897 0.080877 0.009928 -0.243320 0.205428 -0.00000 -2.2676 0.0905 -1.1720 2.5541 -47.0143 -133.6432 -115.3277 1.1453 -4.5826 -2.4958 51.6474 -34.9815 -16.6660 1.1453 -4.5826 -2.4958 184.3822 3.2237 5.6749 -13.4029 -40.0700 -32.5424 16.8676 -7.4903 4.8425 -1.9244 -3058.6106 -1695.5459 -446.7310 190.6449 -52.9466 18.2622 11.2805 5.4921 8.3559 -1068.0205 -904.6296 -365.1672 30.0218 -6.1404 21.7946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327.4391 AuxInfo=1/1/N:6,5,4,3,2,17,1,16,29;24,22,23;20;21;19/CRV:1.3,2.3,3.3,4.3,6.3,8.3;2.2,3.1;;;/rA:30CCC3CC3C3HHHHHHHHHC3C3HPdClClC2N2CHHHHOH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s2;s5;s6;s6;s1;s3s16;s17;s4;s19;s19;;s19s22;s22;s24;s24;s24;s3;s16;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.580820 0.000000 3.085194 3.845381 0.000000 2.489771 1.498679 3.294466 0.000000 3.855472 4.231253 1.336608 3.317569 0.000000 2.934770 2.460927 2.838108 1.442333 3.072965 0.000000 1.098465 2.209158 2.685784 2.745781 3.293478 3.316760 0.000000 2.192455 1.099674 4.558868 2.150374 5.068675 2.728109 3.098728 0.000000 2.873876 2.185438 3.102286 1.096631 2.762721 2.141840 2.691245 3.086025 0.000000 4.088151 4.040901 2.153465 2.829318 1.095831 2.644789 3.673401 4.835607 2.223842 0.000000 1.098027 2.206447 4.023135 3.442606 4.882187 3.915039 1.806968 2.496116 3.872179 5.175159 0.000000 2.193578 1.098520 4.583689 2.172028 4.810192 3.419967 2.526811 1.784202 2.497320 4.594480 2.532149 0.000000 4.647930 5.124057 2.100793 4.274786 1.093003 4.157085 3.901332 6.034044 3.558122 1.859830 5.606544 5.572091 0.000000 3.858781 3.463266 2.840095 2.192641 2.742898 1.096153 4.036105 3.801910 2.493218 2.124683 4.892507 4.331591 3.778028 0.000000 3.240100 2.719877 3.618825 2.154914 4.070386 1.097960 3.905801 2.531023 3.091495 3.707324 4.025825 3.753417 5.163185 1.853770 0.000000 1.471045 2.425299 2.532018 2.779431 3.596072 2.429024 2.122312 2.667910 3.339589 3.898448 2.126572 3.379484 4.508941 3.253053 2.521841 0.000000 2.501163 3.161012 1.497025 2.803844 2.548007 1.990617 2.687756 3.564056 3.136770 2.889792 3.389755 4.131734 3.514499 2.367046 2.406250 1.394783 0.000000 3.457336 4.042081 2.196796 3.615677 3.188527 2.459046 3.755629 4.231856 4.048033 3.489873 4.226093 5.079296 4.107563 2.594230 2.548665 2.106910 1.101708 0.000000 4.450723 3.107627 5.011623 2.066010 4.739072 2.517443 4.793297 3.216650 2.537066 3.873116 5.273719 3.474884 5.651297 2.761268 2.793581 4.587472 4.461097 4.959723 0.000000 5.363084 4.417026 4.751540 3.012659 3.889716 3.355003 5.236220 4.980868 2.575186 2.817133 6.370630 4.667791 4.484180 2.920675 4.156219 5.490686 4.877348 5.414547 2.326082 0.000000 4.594862 3.242690 6.076149 3.153638 6.269686 3.348847 5.372184 2.555612 4.106975 5.642193 5.042584 3.687564 7.298278 4.034085 2.825644 4.637640 5.023087 5.348269 2.317551 4.636881 0.000000 7.631928 6.189630 8.036837 5.288158 7.562830 5.518704 7.996777 6.056360 5.594006 6.537164 8.365637 6.348772 8.358271 5.428604 5.528185 7.712249 7.504297 7.782937 3.224245 4.029884 3.982987 0.000000 6.491054 5.070891 6.929559 4.136001 6.505632 4.403883 6.850887 4.990757 4.475267 5.511024 7.249698 5.282073 7.338105 4.380958 4.469566 6.581313 6.390206 6.724024 2.071399 3.156000 3.120096 1.153086 0.000000 9.075125 7.615036 9.449292 6.741727 8.930422 6.942833 9.444409 7.437408 7.020840 7.881909 9.785181 7.729205 9.687868 6.799188 6.906863 9.146598 8.923828 9.151386 4.678412 5.287205 5.233009 1.454317 2.607403 0.000000 9.592841 8.207936 9.662772 7.209949 9.107001 7.224607 9.945555 8.045479 7.471755 8.046402 10.364005 8.427991 9.842971 6.934814 7.184691 9.522830 9.163147 9.285547 5.167183 5.531427 5.829598 2.099346 3.155070 1.098038 0.000000 9.513403 8.029545 9.902554 7.162791 9.282788 7.527346 9.794223 7.951584 7.307985 8.218054 10.223619 8.013728 9.960739 7.379102 7.609219 9.717132 9.499645 9.818725 5.148015 5.481267 5.913958 2.098890 3.153977 1.098053 1.787152 0.000000 9.400592 7.907736 10.034982 7.195799 9.631018 7.393919 9.871408 7.589517 7.599212 8.617453 10.020891 8.012029 10.448585 7.368551 7.214756 9.473817 9.375888 9.576691 5.153576 6.122042 5.227607 2.099517 3.154780 1.097977 1.789038 1.789210 0.000000 3.480808 4.560619 1.097766 4.254339 2.090390 3.857669 2.960726 5.270584 4.036766 3.100316 4.223589 5.231817 2.387946 3.912344 4.534015 2.954425 2.185895 2.710144 6.069327 5.788879 7.013973 9.127171 8.014208 10.543450 10.760173 10.988096 11.120732 0.000000 2.351746 3.033978 3.726386 3.606778 4.827698 3.102817 3.258505 2.768530 4.395185 5.057448 2.513042 3.994591 5.768862 3.978528 2.686419 1.326199 2.377692 2.565509 5.089398 6.378100 4.527494 8.005796 6.928615 9.390195 9.766854 10.058479 9.579849 4.064305 0.000000 3.200325 3.787191 3.864891 4.077106 4.983234 3.238251 4.009227 3.479764 4.875664 5.206049 3.466122 4.815194 5.938587 3.932534 2.680951 1.908040 2.436296 2.183523 5.367244 6.592702 4.805347 8.134740 7.095489 9.483286 9.760729 10.222214 9.674380 4.201087 0.971488 0.000000 C10H15Cl2NOPd 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 0 327.4391 AuxInfo=1/1/N:6,5,4,3,2,17,1,16,29;24,22,23;20;21;19/CRV:1.3,2.3,3.3,4.3,6.3,8.3;2.2,3.1;;;/rA:30CCC3CC3C3HHHHHHHHHC3C3HPdClClC2N2CHHHHOH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s2;s5;s6;s6;s1;s3s16;s17;s4;s19;s19;;s19s22;s22;s24;s24;s24;s3;s16;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6721223 0.2359900 0.1902976 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 46. Keep R1 ints in memory in canonical form, NReq=1179869084. 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 87 vectors produced by pass 0 Test12= 1.82D-14 1.08D-09 XBig12= 1.40D-01 1.05D-01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.82D-14 1.08D-09 XBig12= 2.11D-02 3.98D-02. 87 vectors produced by pass 2 Test12= 1.82D-14 1.08D-09 XBig12= 4.64D-04 3.56D-03. 87 vectors produced by pass 3 Test12= 1.82D-14 1.08D-09 XBig12= 5.22D-06 2.62D-04. 87 vectors produced by pass 4 Test12= 1.82D-14 1.08D-09 XBig12= 2.62D-08 2.02D-05. 87 vectors produced by pass 5 Test12= 1.82D-14 1.08D-09 XBig12= 9.66D-11 1.07D-06. 71 vectors produced by pass 6 Test12= 1.82D-14 1.08D-09 XBig12= 2.92D-13 4.35D-08. 15 vectors produced by pass 7 Test12= 1.82D-14 1.08D-09 XBig12= 7.64D-16 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 608 with 93 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 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 6 6 1 46 17 17 6 7 6 1 1 1 1 8 1 0.001712560 0.008562617 -0.005539562 -0.005155823 -0.001235815 0.000508895 -0.033156907 0.001178479 -0.000890014 0.004716207 0.000196134 -0.000163403 0.007728951 0.002924663 0.001666599 -0.009233752 0.001538463 0.002877867 -0.001476261 -0.001322421 -0.002422391 0.001314291 0.001832847 -0.001277440 -0.000782890 -0.000096504 0.000341585 0.000576374 0.000319165 -0.001467775 -0.000471086 0.000886718 -0.002864234 0.000123381 0.000071867 -0.000043463 0.001070236 0.000800516 0.000806668 0.000881839 -0.000145450 -0.000541736 0.001093906 0.000650859 -0.000275351 0.031261889 0.024331092 -0.006714493 0.004171129 0.016567565 -0.000442775 0.001371010 0.005296135 0.000779989 -0.001840675 0.002899478 -0.001608703 0.000406132 -0.000606736 -0.000129109 0.000097714 -0.003890675 0.000424818 0.000398927 0.000021384 0.000046467 0.000809530 0.000039745 0.000655629 0.000017954 0.000004132 -0.000026072 0.000022371 -0.000002817 0.000001250 0.000046484 0.000032436 0.000006767 0.000042651 0.000030711 0.000007792 0.019447152 -0.008090963 0.003897151 -0.033856984 -0.051433041 0.011685996 0.008663691 -0.001360583 0.000699047 0.051433041 0.009365088 7 -1566.47524837 PT53242.100S 2022-08-29T22:30:09.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 16 17 19 20 21 22 23 24 29 C C C C C C C C Pd Cl Cl C N C O 0.166157 0.183200 -0.021603 -0.105155 0.082002 0.195645 -0.048675 0.049605 -0.081453 -0.315812 -0.323955 -0.273524 0.200710 0.330752 -0.037893 -0.00000 -100.22868 -100.22747 -18.90102 -14.14349 -10.17419 -10.12763 -10.11659 -10.10156 -10.09773 -10.07850 -10.07738 -10.06172 -10.05676 -10.04617 -9.07309 -9.07206 -7.09726 -7.09645 -7.08934 -7.08870 -7.08804 -7.08768 -3.39593 -2.13125 -2.12616 -2.09402 -1.15272 -0.97136 -0.90021 -0.83498 -0.82674 -0.80343 -0.77505 -0.73825 -0.73118 -0.70681 -0.66509 -0.62530 -0.61493 -0.57364 -0.57132 -0.54878 -0.51939 -0.51848 -0.51822 -0.51474 -0.50771 -0.48947 -0.48408 -0.46534 -0.45726 -0.44556 -0.42555 -0.41479 -0.41147 -0.40694 -0.39491 -0.38283 -0.37177 -0.36264 -0.33504 -0.32686 -0.31940 -0.30636 -0.28913 -0.28688 -0.27845 -0.26959 -0.25204 -0.24642 -0.23664 -0.05513 0.00153 0.01587 0.03174 0.04383 0.06299 0.06967 0.07681 0.10215 0.11526 0.12117 0.12695 0.13251 0.13609 0.15746 0.16062 0.16306 0.16533 0.17798 0.18398 0.19019 0.19834 0.20542 0.21112 0.21288 0.23224 0.23236 0.25827 0.27172 0.27315 0.29944 0.31613 0.32729 0.34293 0.35009 0.37604 0.38752 0.41692 0.42807 0.45047 0.45292 0.45761 0.47085 0.47193 0.47428 0.48970 0.50476 0.50835 0.51731 0.52269 0.53515 0.54569 0.55239 0.56799 0.58302 0.59442 0.60018 0.60129 0.60831 0.62593 0.63865 0.64442 0.65759 0.66244 0.66325 0.66331 0.66521 0.67143 0.68020 0.68639 0.69286 0.70010 0.71018 0.71178 0.71550 0.71823 0.72861 0.73775 0.74247 0.74757 0.74809 0.76945 0.77367 0.79753 0.81192 0.84473 0.84566 0.86148 0.86740 0.88611 0.89147 0.89857 0.90563 0.91185 0.91935 0.92814 0.93615 0.94247 0.94647 0.96723 0.98310 0.99577 0.99661 1.00710 1.02905 1.04059 1.04957 1.06155 1.07392 1.08269 1.09780 1.12930 1.13925 1.14331 1.16450 1.17731 1.18910 1.20540 1.22128 1.23724 1.26163 1.26492 1.28163 1.29414 1.31242 1.33123 1.34157 1.36467 1.37930 1.41752 1.45952 1.47092 1.48522 1.49873 1.51143 1.53634 1.54864 1.55393 1.56570 1.57879 1.59646 1.60530 1.60645 1.62012 1.62896 1.67188 1.69558 1.70496 1.73244 1.74310 1.75533 1.75562 1.75578 1.76853 1.77942 1.79121 1.80513 1.81260 1.82514 1.83168 1.84314 1.85573 1.87064 1.87609 1.89015 1.90568 1.93299 1.94913 1.95804 1.96987 1.98492 1.99979 2.01496 2.01954 2.02242 2.03635 2.06007 2.10952 2.12222 2.13375 2.13481 2.14858 2.15899 2.17503 2.20546 2.21667 2.22357 2.23301 2.25103 2.27064 2.30564 2.31701 2.33972 2.34905 2.35594 2.37123 2.37646 2.38031 2.38913 2.40803 2.41372 2.41877 2.43670 2.45839 2.46470 2.47607 2.49757 2.50733 2.55014 2.57167 2.59677 2.60938 2.65834 2.68876 2.70333 2.73630 2.75292 2.75428 2.75534 2.78639 2.80967 2.84119 2.85755 2.88995 2.91168 2.91708 2.93941 2.95989 2.98227 2.98881 2.99908 3.03926 3.04813 3.14310 3.18734 3.40518 3.43229 3.68075 51.40276 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 C C C C C C H H H H H H H H H C C H Pd Cl Cl C N C H H H H O H 0.116774 0.127164 -0.056409 -0.166729 0.010851 0.098464 0.029913 0.016866 0.036431 0.027587 0.038260 0.038670 0.031269 0.081597 0.036907 -0.086430 -0.023527 0.018551 -0.086287 -0.320815 -0.325977 -0.276270 0.201948 0.085509 0.080081 0.081420 0.082435 0.017008 -0.116740 0.201480 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 328.575 30.629 256.570 7.122 4.624 171.963 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5353 -0.5401 -2.6866 3.1412 -58.0690 -133.5009 -110.8046 1.1830 0.4386 1.1447 42.7225 -32.7094 -10.0131 1.1830 0.4386 1.1447 262.8473 -0.2078 -3.5736 -8.6943 -11.7882 -41.1164 0.8773 -17.5242 -2.8282 -12.4159 -3528.8777 -1692.7021 -426.0533 32.7565 -50.0951 -7.6081 26.2860 42.4215 29.1281 -1109.0407 -842.6100 -340.4433 46.0917 9.9802 66.5687 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1566.4752484 2.665E-9 1.288E-6 30.7734216,-23.2517344,-7.5216872,5.5115945,4.4820008,-2.6234839 C01 [X(C10H15Cl2N1O1Pd1)] 0.6855884 0.4084184 -0.9436293 0.000000160 0.000001798 -0.000000725 -0.000000452 -0.000000949 0.000000324 0.000000615 -0.000001095 0.000000932 -0.000001170 0.000001145 -0.000000131 -0.000000669 -0.000000634 0.000001522 0.000001397 -0.000000801 0.000000650 -0.000000532 -0.000000107 0.000000732 0.000000011 0.000000351 -0.000000446 -0.000000907 0.000000341 0.000000677 -0.000000766 -0.000000490 0.000001381 -0.000000307 0.000000266 -0.000000114 -0.000000283 0.000000564 -0.000000142 -0.000001020 -0.000000866 0.000002073 -0.000000298 -0.000000602 0.000000259 0.000000286 -0.000000706 -0.000000564 0.000000237 -0.000003866 0.000001350 -0.000000509 -0.000001360 0.000000544 0.000000971 -0.000001389 0.000000656 0.000000240 0.000000747 -0.000001355 -0.000000792 0.000000310 0.000000422 0.000000542 0.000000604 -0.000001195 -0.000000321 0.000000046 0.000000156 0.000000442 0.000001364 -0.000002146 -0.000001098 0.000001392 0.000003020 0.000002217 0.000002763 -0.000001380 -0.000001143 0.000000331 -0.000002631 0.000001001 0.000002177 -0.000005477 -0.000000232 -0.000001454 0.000001888 0.000001050 0.000001691 -0.000000406 0.000001330 -0.000001571 0.000000123 327.4391 AuxInfo=1/1/N:6,5,4,3,2,17,1,16,29;24,22,23;20;21;19/CRV:1.3,2.3,3.3,4.3,6.3,8.3;2.2,3.1;;;/rA:30CCC3CC3C3HHHHHHHHHC3C3HPdClClC2N2CHHHHOH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s2;s5;s6;s6;s1;s3s16;s17;s4;s19;s19;;s19s22;s22;s24;s24;s24;s3;s16;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-5-32 SEFOFDAU ts bonod 6 17 at 2.2 angstroms from scan DREAM624_imbeggingyou_combo1 (scan bond 6 17 to get back to octatriene in this stepwise 3,3 rearran gewment, last file DREAM622_imbeggingyou_combo1 (min of DREAM619_imbeg gingyou_combo1 irc (forward irc of DREAM616_imbeggingyou_combo1 ts, se ems to correspond to the bond formation and breakinng of atoms 1 and 2 (took DREAM600_imbe ggingyou_combo1 and made atoms 1 2 and 617 and m ade them both 2.1 and guessed a ts)))) ES64L-G16RevC.01 84 C1[X(C10H15Cl2NOPd)] 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 0 327.4391 AuxInfo=1/1/N:6,5,4,3,2,17,1,16,29;24,22,23;20;21;19/CRV:1.3,2.3,3.3,4.3,6.3,8.3;2.2,3.1;;;/rA:30CCC3CC3C3HHHHHHHHHC3C3HPdClClC2N2CHHHHOH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s2;s5;s6;s6;s1;s3s16;s17;s4;s19;s19;;s19s22;s22;s24;s24;s24;s3;s16;s29;/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 ts bonod 6 17 at 2.2 angstroms from scan DREAM624_imbeggingyou_combo1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "/scratch/sefofdau/job_15344053/Gau-3053157.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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 16 16 17 19 19 19 22 22 24 24 24 29 2 7 11 16 4 8 12 5 17 28 6 9 19 10 13 14 15 17 29 18 20 21 23 23 24 25 26 27 30 1.5808 1.0985 1.098 1.471 1.4987 1.0997 1.0985 1.3366 1.497 1.0978 1.4423 1.0966 2.066 1.0958 1.093 1.0962 1.098 1.3948 1.3262 1.1017 2.3261 2.3176 2.0714 1.1531 1.4543 1.098 1.0981 1.098 0.9715 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 7 7 11 1 1 1 4 4 8 5 5 17 2 2 2 6 6 9 3 3 10 4 4 14 1 1 17 3 3 16 4 4 20 21 22 22 22 25 25 26 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 16 16 16 17 17 17 19 19 19 19 24 24 24 24 24 24 29 7 11 16 11 16 16 4 8 12 8 12 12 17 28 28 6 9 19 9 19 19 10 13 13 14 15 15 17 29 29 16 18 18 20 21 23 23 25 26 27 26 27 27 30 109.771 109.5862 105.1961 110.7041 110.5343 110.9045 107.8694 108.4199 108.5698 110.7686 112.5919 108.5183 128.017 118.0094 113.9067 113.5858 113.82 120.4994 114.3549 89.8923 102.3052 124.2823 119.3508 116.3558 118.8512 115.3853 115.3189 121.5379 114.3369 121.7947 122.1885 114.5606 114.611 86.4034 91.8311 91.54 90.4372 109.8891 109.8517 109.9065 108.9353 109.1104 109.1248 111.3479 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 4 20 23 19 4 20 23 19 19 19 22 23 19 19 22 23 23 21 24 22 23 21 24 22 21 23 20 21 21 23 20 21 -1 -1 -1 -1 -2 -2 -2 -2 182.2684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.9773 180.021 179.8051 181.9464 185.856 179.9139 181.944 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 7 7 7 11 11 11 16 16 16 2 2 7 7 11 11 1 1 1 8 8 8 12 12 12 17 17 28 28 5 5 28 28 2 2 9 9 19 19 2 2 6 6 9 9 1 1 29 29 1 17 20 20 20 21 21 21 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 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 19 19 19 19 19 19 2 2 2 2 2 2 2 2 2 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 17 17 17 17 6 6 6 6 6 6 19 19 19 19 19 19 17 17 17 17 29 29 24 24 24 24 24 24 4 8 12 4 8 12 4 8 12 17 29 17 29 17 29 6 9 19 6 9 19 6 9 19 10 13 10 13 16 18 16 18 14 15 14 15 14 15 20 21 20 21 20 21 3 18 3 18 30 30 25 26 27 25 26 27 -62.0366 177.9595 60.2474 176.1835 56.1796 -61.5325 56.9026 -63.1013 179.1865 -80.6937 82.2571 37.7333 -159.3159 160.9083 -36.1409 -60.5424 72.6632 -165.3034 57.9689 -168.8254 -46.7921 179.6849 -47.1094 74.9239 -4.0088 177.2471 179.1644 0.4204 114.884 -99.1501 -68.1804 77.7855 167.6528 -49.0386 34.7029 178.0115 -68.776 74.5326 -151.4605 34.4691 90.9413 -83.1291 -23.9991 161.9305 -40.0926 173.957 158.2262 12.2758 -171.8061 -8.904 -62.2762 57.6717 177.3405 111.8964 -128.1557 -8.4869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.07235 0.00002 0.00323 0.00579 0.00814 0.01222 0.01518 0.01611 0.01772 0.01945 0.02277 0.02326 0.02401 0.02564 0.02616 0.02866 0.03328 0.03602 0.03722 0.03858 0.04209 0.04571 0.04831 0.05449 0.05544 0.05737 0.05760 0.06401 0.06731 0.07181 0.07793 0.08259 0.09078 0.09555 0.09730 0.09952 0.10134 0.10744 0.10774 0.11319 0.11832 0.12074 0.12281 0.12540 0.13101 0.13466 0.14289 0.15079 0.15267 0.15921 0.16974 0.18698 0.19397 0.20564 0.23856 0.25675 0.27701 0.31888 0.33034 0.34429 0.35017 0.35153 0.35318 0.35337 0.35410 0.35526 0.35542 0.35560 0.35679 0.35709 0.35872 0.36336 0.36910 0.37198 0.37553 0.37914 0.42388 0.52298 0.54504 0.61017 0.65410 0.79843 1.16302 1.35896 D35 D34 A20 D38 D45 1 0.31576 -0.30141 0.28062 -0.26774 -0.21742 R11 D37 A3 D22 D16 Angle between quadratic step and forces= 86.98 degrees. 1 2 0.00051956 0.00000044 0.00000043 0.00000001 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 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 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 2.98732 2.07580 2.07497 2.77987 2.83209 2.07808 2.07590 2.52582 2.82897 2.07448 2.72561 2.07233 3.90419 2.07082 2.06548 2.07143 2.07484 2.63576 2.50615 2.08193 4.39566 4.37954 3.91438 2.17902 2.74826 2.07499 2.07502 2.07488 1.83585 1.91586 1.91264 1.83602 1.93215 1.92919 1.93565 1.88268 1.89228 1.89490 1.93328 1.96510 1.89400 2.23432 2.05965 1.98805 1.98245 1.98653 2.10311 1.99587 1.56892 1.78556 2.16914 2.08306 2.03079 2.07434 2.01385 2.01269 2.12124 1.99555 2.12572 2.13259 1.99946 2.00034 1.50802 1.60276 1.59768 1.57843 1.91793 1.91727 1.91823 1.90128 1.90434 1.90459 1.94339 3.18118 3.17610 3.14196 3.13819 3.17556 3.24380 3.14009 3.17552 -1.08274 3.10598 1.05152 3.07498 0.98052 -1.07395 0.99314 -1.10133 3.12740 -1.40837 1.43566 0.65857 -2.78059 2.80838 -0.63078 -1.05666 1.26821 -2.88509 1.01175 -2.94656 -0.81668 3.13609 -0.82221 1.30767 -0.06997 3.09355 3.12701 0.00734 2.00510 -1.73050 -1.18997 1.35761 2.92609 -0.85589 0.60568 3.10689 -1.20037 1.30084 -2.64348 0.60160 1.58723 -1.45088 -0.41886 2.82622 -0.69975 3.03612 2.76157 0.21425 -2.99858 -0.15540 -1.08693 1.00656 3.09518 1.95296 -2.23674 -0.14812 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00004 0.00001 -0.00000 -0.00003 0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00016 -0.00011 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00002 0.00004 0.00003 0.00004 0.00002 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00179 0.00177 0.00189 0.00178 0.00177 0.00189 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00004 0.00001 -0.00000 -0.00003 0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00016 -0.00011 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00002 0.00004 0.00003 0.00004 0.00002 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00179 0.00177 0.00189 0.00178 0.00177 0.00189 2.98732 2.07580 2.07497 2.77987 2.83209 2.07808 2.07590 2.52582 2.82897 2.07448 2.72561 2.07233 3.90420 2.07082 2.06548 2.07143 2.07484 2.63576 2.50616 2.08193 4.39566 4.37954 3.91437 2.17902 2.74826 2.07499 2.07502 2.07488 1.83585 1.91586 1.91264 1.83603 1.93215 1.92918 1.93564 1.88269 1.89228 1.89489 1.93328 1.96509 1.89400 2.23431 2.05965 1.98805 1.98245 1.98653 2.10311 1.99587 1.56892 1.78556 2.16913 2.08307 2.03079 2.07434 2.01386 2.01269 2.12124 1.99555 2.12572 2.13259 1.99946 2.00034 1.50802 1.60276 1.59768 1.57842 1.91788 1.91731 1.91824 1.90128 1.90431 1.90462 1.94338 3.18118 3.17610 3.14197 3.13816 3.17556 3.24380 3.14025 3.17541 -1.08278 3.10593 1.05147 3.07494 0.98048 -1.07398 0.99310 -1.10137 3.12735 -1.40835 1.43569 0.65860 -2.78055 2.80840 -0.63074 -1.05663 1.26825 -2.88506 1.01178 -2.94652 -0.81664 3.13613 -0.82218 1.30770 -0.06997 3.09355 3.12701 0.00733 2.00511 -1.73049 -1.18996 1.35762 2.92610 -0.85589 0.60568 3.10687 -1.20036 1.30083 -2.64349 0.60159 1.58721 -1.45089 -0.41888 2.82621 -0.69975 3.03613 2.76155 0.21424 -2.99861 -0.15542 -1.08514 1.00834 3.09707 1.95474 -2.23497 -0.14624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.003554 0.000520 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.185509e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 16 16 17 19 19 19 22 22 24 24 24 29 2 7 11 16 4 8 12 5 17 28 6 9 19 10 13 14 15 17 29 18 20 21 23 23 24 25 26 27 30 1.5808 1.0985 1.098 1.471 1.4987 1.0997 1.0985 1.3366 1.497 1.0978 1.4423 1.0966 2.066 1.0958 1.093 1.0962 1.098 1.3948 1.3262 1.1017 2.3261 2.3176 2.0714 1.1531 1.4543 1.098 1.0981 1.098 0.9715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 7 7 11 1 1 1 4 4 8 5 5 17 2 2 2 6 6 9 3 3 10 4 4 14 1 1 17 3 3 16 4 4 20 21 22 22 22 25 25 26 16 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 16 16 16 17 17 17 19 19 19 19 24 24 24 24 24 24 29 7 11 16 11 16 16 4 8 12 8 12 12 17 28 28 6 9 19 9 19 19 10 13 13 14 15 15 17 29 29 16 18 18 20 21 23 23 25 26 27 26 27 27 30 109.771 109.5862 105.1961 110.7041 110.5343 110.9045 107.8694 108.4199 108.5698 110.7686 112.5919 108.5183 128.017 118.0094 113.9067 113.5858 113.82 120.4994 114.3549 89.8923 102.3052 124.2823 119.3508 116.3558 118.8512 115.3853 115.3189 121.5379 114.3369 121.7947 122.1885 114.5606 114.611 86.4034 91.8311 91.54 90.4372 109.8891 109.8517 109.9065 108.9353 109.1104 109.1248 111.3479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 4 20 23 19 4 20 23 19 19 22 23 19 19 22 23 21 24 22 23 21 24 21 23 20 21 21 23 20 -1 -1 -1 -1 -2 -2 -2 182.2684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.9773 180.021 179.8051 181.9464 185.856 179.9139 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 7 7 7 11 11 11 16 16 16 2 2 7 7 11 11 1 1 1 8 8 8 12 12 12 17 17 28 28 5 5 28 28 2 2 9 9 19 19 2 2 6 6 9 9 1 1 29 29 1 17 20 20 20 21 21 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 4 4 4 4 4 4 4 4 4 4 4 4 16 16 16 16 16 16 19 19 19 19 19 2 2 2 2 2 2 2 2 2 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 17 17 17 17 6 6 6 6 6 6 19 19 19 19 19 19 17 17 17 17 29 29 24 24 24 24 24 4 8 12 4 8 12 4 8 12 17 29 17 29 17 29 6 9 19 6 9 19 6 9 19 10 13 10 13 16 18 16 18 14 15 14 15 14 15 20 21 20 21 20 21 3 18 3 18 30 30 25 26 27 25 26 -62.0366 177.9595 60.2474 176.1835 56.1796 -61.5325 56.9026 -63.1013 179.1865 -80.6937 82.2571 37.7333 -159.3159 160.9083 -36.1409 -60.5424 72.6632 -165.3034 57.9689 -168.8254 -46.7921 179.6849 -47.1094 74.9239 -4.0088 177.2471 179.1644 0.4204 114.884 -99.1501 -68.1804 77.7855 167.6528 -49.0386 34.7029 178.0115 -68.776 74.5326 -151.4605 34.4691 90.9413 -83.1291 -23.9991 161.9305 -40.0926 173.957 158.2262 12.2758 -171.8061 -8.904 -62.2762 57.6717 177.3405 111.8964 -128.1557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 329 A 310 A 310 544 329 71 71 1422.3664070744 30 30 30 1.00e+00 60 F 0.000000 1.580820 0.000000 3.085194 3.845381 0.000000 2.489771 1.498679 3.294466 0.000000 3.855472 4.231253 1.336608 3.317569 0.000000 2.934770 2.460927 2.838108 1.442333 3.072965 0.000000 1.098465 2.209158 2.685784 2.745781 3.293478 3.316760 0.000000 2.192455 1.099674 4.558868 2.150374 5.068675 2.728109 3.098728 0.000000 2.873876 2.185438 3.102286 1.096631 2.762721 2.141840 2.691245 3.086025 0.000000 4.088151 4.040901 2.153465 2.829318 1.095831 2.644789 3.673401 4.835607 2.223842 0.000000 1.098027 2.206447 4.023135 3.442606 4.882187 3.915039 1.806968 2.496116 3.872179 5.175159 0.000000 2.193578 1.098520 4.583689 2.172028 4.810192 3.419967 2.526811 1.784202 2.497320 4.594480 2.532149 0.000000 4.647930 5.124057 2.100793 4.274786 1.093003 4.157085 3.901332 6.034044 3.558122 1.859830 5.606544 5.572091 0.000000 3.858781 3.463266 2.840095 2.192641 2.742898 1.096153 4.036105 3.801910 2.493218 2.124683 4.892507 4.331591 3.778028 0.000000 3.240100 2.719877 3.618825 2.154914 4.070386 1.097960 3.905801 2.531023 3.091495 3.707324 4.025825 3.753417 5.163185 1.853770 0.000000 1.471045 2.425299 2.532018 2.779431 3.596072 2.429024 2.122312 2.667910 3.339589 3.898448 2.126572 3.379484 4.508941 3.253053 2.521841 0.000000 2.501163 3.161012 1.497025 2.803844 2.548007 1.990617 2.687756 3.564056 3.136770 2.889792 3.389755 4.131734 3.514499 2.367046 2.406250 1.394783 0.000000 3.457336 4.042081 2.196796 3.615677 3.188527 2.459046 3.755629 4.231856 4.048033 3.489873 4.226093 5.079296 4.107563 2.594230 2.548665 2.106910 1.101708 0.000000 4.450723 3.107627 5.011623 2.066010 4.739072 2.517443 4.793297 3.216650 2.537066 3.873116 5.273719 3.474884 5.651297 2.761268 2.793581 4.587472 4.461097 4.959723 0.000000 5.363084 4.417026 4.751540 3.012659 3.889716 3.355003 5.236220 4.980868 2.575186 2.817133 6.370630 4.667791 4.484180 2.920675 4.156219 5.490686 4.877348 5.414547 2.326082 0.000000 4.594862 3.242690 6.076149 3.153638 6.269686 3.348847 5.372184 2.555612 4.106975 5.642193 5.042584 3.687564 7.298278 4.034085 2.825644 4.637640 5.023087 5.348269 2.317551 4.636881 0.000000 7.631928 6.189630 8.036837 5.288158 7.562830 5.518704 7.996777 6.056360 5.594006 6.537164 8.365637 6.348772 8.358271 5.428604 5.528185 7.712249 7.504297 7.782937 3.224245 4.029884 3.982987 0.000000 6.491054 5.070891 6.929559 4.136001 6.505632 4.403883 6.850887 4.990757 4.475267 5.511024 7.249698 5.282073 7.338105 4.380958 4.469566 6.581313 6.390206 6.724024 2.071399 3.156000 3.120096 1.153086 0.000000 9.075125 7.615036 9.449292 6.741727 8.930422 6.942833 9.444409 7.437408 7.020840 7.881909 9.785181 7.729205 9.687868 6.799188 6.906863 9.146598 8.923828 9.151386 4.678412 5.287205 5.233009 1.454317 2.607403 0.000000 9.592841 8.207936 9.662772 7.209949 9.107001 7.224607 9.945555 8.045479 7.471755 8.046402 10.364005 8.427991 9.842971 6.934814 7.184691 9.522830 9.163147 9.285547 5.167183 5.531427 5.829598 2.099346 3.155070 1.098038 0.000000 9.513403 8.029545 9.902554 7.162791 9.282788 7.527346 9.794223 7.951584 7.307985 8.218054 10.223619 8.013728 9.960739 7.379102 7.609219 9.717132 9.499645 9.818725 5.148015 5.481267 5.913958 2.098890 3.153977 1.098053 1.787152 0.000000 9.400592 7.907736 10.034982 7.195799 9.631018 7.393919 9.871408 7.589517 7.599212 8.617453 10.020891 8.012029 10.448585 7.368551 7.214756 9.473817 9.375888 9.576691 5.153576 6.122042 5.227607 2.099517 3.154780 1.097977 1.789038 1.789210 0.000000 3.480808 4.560619 1.097766 4.254339 2.090390 3.857669 2.960726 5.270584 4.036766 3.100316 4.223589 5.231817 2.387946 3.912344 4.534015 2.954425 2.185895 2.710144 6.069327 5.788879 7.013973 9.127171 8.014208 10.543450 10.760173 10.988096 11.120732 0.000000 2.351746 3.033978 3.726386 3.606778 4.827698 3.102817 3.258505 2.768530 4.395185 5.057448 2.513042 3.994591 5.768862 3.978528 2.686419 1.326199 2.377692 2.565509 5.089398 6.378100 4.527494 8.005796 6.928615 9.390195 9.766854 10.058479 9.579849 4.064305 0.000000 3.200325 3.787191 3.864891 4.077106 4.983234 3.238251 4.009227 3.479764 4.875664 5.206049 3.466122 4.815194 5.938587 3.932534 2.680951 1.908040 2.436296 2.183523 5.367244 6.592702 4.805347 8.134740 7.095489 9.483286 9.760729 10.222214 9.674380 4.201087 0.971488 0.000000 C10H15Cl2NOPd 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 0 327.4391 AuxInfo=1/1/N:6,5,4,3,2,17,1,16,29;24,22,23;20;21;19/CRV:1.3,2.3,3.3,4.3,6.3,8.3;2.2,3.1;;;/rA:30CCC3CC3C3HHHHHHHHHC3C3HPdClClC2N2CHHHHOH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s2;s5;s6;s6;s1;s3s16;s17;s4;s19;s19;;s19s22;s22;s24;s24;s24;s3;s16;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6721223 0.2359900 0.1902976 1 -1566.47524837 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 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=1179869084. 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.82D-14 1.08D-09 XBig12= 2.34D+02 1.02D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.82D-14 1.08D-09 XBig12= 5.16D+01 1.68D+00. 90 vectors produced by pass 2 Test12= 1.82D-14 1.08D-09 XBig12= 2.79D+00 2.74D-01. 90 vectors produced by pass 3 Test12= 1.82D-14 1.08D-09 XBig12= 4.23D-02 2.50D-02. 90 vectors produced by pass 4 Test12= 1.82D-14 1.08D-09 XBig12= 2.45D-04 1.49D-03. 90 vectors produced by pass 5 Test12= 1.82D-14 1.08D-09 XBig12= 1.07D-06 1.00D-04. 66 vectors produced by pass 6 Test12= 1.82D-14 1.08D-09 XBig12= 3.52D-09 5.22D-06. 9 vectors produced by pass 7 Test12= 1.82D-14 1.08D-09 XBig12= 9.31D-12 2.57D-07. 3 vectors produced by pass 8 Test12= 1.82D-14 1.08D-09 XBig12= 2.58D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 618 with 93 vectors. Isotropic polarizability for W= 0.000000 188.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3564.600S 2022-08-29T22:37:46.000 -100.22868 -100.22747 -18.90102 -14.14349 -10.17419 -10.12763 -10.11659 -10.10156 -10.09773 -10.07850 -10.07738 -10.06172 -10.05676 -10.04617 -9.07309 -9.07206 -7.09726 -7.09645 -7.08934 -7.08870 -7.08804 -7.08768 -3.39593 -2.13125 -2.12616 -2.09402 -1.15272 -0.97136 -0.90021 -0.83498 -0.82674 -0.80343 -0.77505 -0.73825 -0.73118 -0.70681 -0.66509 -0.62530 -0.61493 -0.57364 -0.57132 -0.54878 -0.51939 -0.51848 -0.51822 -0.51474 -0.50771 -0.48947 -0.48408 -0.46534 -0.45726 -0.44556 -0.42555 -0.41479 -0.41147 -0.40694 -0.39491 -0.38283 -0.37177 -0.36264 -0.33504 -0.32686 -0.31940 -0.30636 -0.28913 -0.28688 -0.27845 -0.26959 -0.25204 -0.24642 -0.23664 -0.05513 0.00153 0.01587 0.03174 0.04383 0.06299 0.06967 0.07681 0.10215 0.11526 0.12117 0.12695 0.13251 0.13609 0.15746 0.16062 0.16306 0.16533 0.17798 0.18398 0.19019 0.19834 0.20542 0.21112 0.21288 0.23224 0.23236 0.25827 0.27172 0.27315 0.29944 0.31613 0.32729 0.34293 0.35009 0.37604 0.38752 0.41692 0.42807 0.45047 0.45292 0.45761 0.47085 0.47193 0.47428 0.48970 0.50476 0.50835 0.51731 0.52269 0.53515 0.54569 0.55239 0.56799 0.58302 0.59442 0.60018 0.60129 0.60831 0.62593 0.63865 0.64442 0.65759 0.66244 0.66325 0.66331 0.66521 0.67143 0.68020 0.68639 0.69286 0.70010 0.71018 0.71178 0.71550 0.71823 0.72861 0.73775 0.74247 0.74757 0.74809 0.76945 0.77367 0.79753 0.81192 0.84473 0.84566 0.86148 0.86740 0.88611 0.89147 0.89857 0.90563 0.91185 0.91935 0.92814 0.93615 0.94247 0.94647 0.96723 0.98310 0.99577 0.99661 1.00710 1.02905 1.04059 1.04957 1.06155 1.07392 1.08269 1.09780 1.12930 1.13925 1.14331 1.16450 1.17731 1.18910 1.20540 1.22128 1.23724 1.26163 1.26492 1.28163 1.29414 1.31242 1.33123 1.34157 1.36467 1.37930 1.41752 1.45952 1.47092 1.48522 1.49873 1.51143 1.53634 1.54864 1.55393 1.56570 1.57879 1.59646 1.60530 1.60645 1.62012 1.62896 1.67188 1.69558 1.70496 1.73244 1.74310 1.75533 1.75562 1.75578 1.76853 1.77942 1.79121 1.80513 1.81260 1.82514 1.83168 1.84314 1.85573 1.87064 1.87609 1.89015 1.90568 1.93299 1.94913 1.95804 1.96987 1.98492 1.99979 2.01496 2.01954 2.02242 2.03635 2.06007 2.10952 2.12222 2.13375 2.13481 2.14858 2.15899 2.17503 2.20546 2.21667 2.22357 2.23301 2.25103 2.27064 2.30564 2.31701 2.33972 2.34905 2.35594 2.37123 2.37646 2.38031 2.38913 2.40803 2.41372 2.41877 2.43670 2.45839 2.46470 2.47607 2.49757 2.50733 2.55014 2.57167 2.59677 2.60938 2.65834 2.68876 2.70333 2.73630 2.75292 2.75428 2.75534 2.78639 2.80967 2.84119 2.85755 2.88995 2.91168 2.91708 2.93941 2.95989 2.98227 2.98881 2.99908 3.03926 3.04813 3.14310 3.18734 3.40518 3.43229 3.68075 51.40276 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 C C C C C C H H H H H H H H H C C H Pd Cl Cl C N C H H H H O H 0.116774 0.127163 -0.056409 -0.166729 0.010851 0.098464 0.029913 0.016866 0.036431 0.027587 0.038260 0.038670 0.031270 0.081597 0.036907 -0.086430 -0.023527 0.018551 -0.086287 -0.320815 -0.325978 -0.276269 0.201947 0.085509 0.080081 0.081420 0.082435 0.017008 -0.116741 0.201480 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 16 17 19 20 21 22 23 24 29 C C C C C C C C Pd Cl Cl C N C O 0.184947 0.182700 -0.039401 -0.130298 0.069707 0.216968 -0.086430 -0.004976 -0.086287 -0.320815 -0.325978 -0.276269 0.201947 0.329444 0.084740 0.00000 267.663 7.571 175.743 2.292 2.121 122.222 317.253 25.685 253.784 8.952 7.133 174.612 -418.3300 -2.1907 -0.0030 -0.0029 -0.0026 3.7697 5.7505 18.1444 31.1890 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -418.3299 18.1111 31.1871 31.5718 41.6298 78.6302 103.5716 109.9252 118.2873 141.4191 158.9948 167.7662 195.0263 205.0275 217.4431 235.6296 245.2324 263.7559 294.8687 310.5023 347.2561 368.2792 424.4443 428.4601 436.0096 449.8231 453.7965 546.7758 561.8251 660.2029 685.4738 706.0586 814.7839 849.6917 883.3111 887.3263 930.7111 942.8013 968.1202 982.0057 999.4642 1014.3358 1024.8989 1025.3791 1031.8586 1039.3926 1073.3057 1078.9939 1132.7667 1141.0774 1165.7441 1200.1091 1224.2803 1255.3966 1287.7366 1296.5032 1312.5405 1369.5735 1370.7395 1406.4674 1419.2391 1419.8921 1430.0991 1443.7535 1466.4686 1503.0879 1613.3584 1735.5487 2466.5375 3100.0956 3117.2750 3120.0410 3123.0000 3137.0848 3163.0525 3173.0407 3175.6508 3190.5958 3202.2408 3209.4028 3210.6290 3249.6615 3275.9237 3830.8069 9.6675 1.0116 4.4548 4.8333 7.5585 6.7226 6.0024 3.8084 5.4887 4.6507 8.3447 8.0331 3.5305 5.2895 4.5267 5.0412 2.5444 7.9136 4.2745 27.3283 3.2040 15.5692 2.9893 4.1991 2.8017 2.8581 2.4704 2.2573 1.1651 2.2614 2.6180 3.0296 1.4378 2.2456 1.5552 1.5131 1.8412 1.6761 2.0129 3.6668 1.5221 1.2114 1.4780 1.4755 1.3090 1.2061 1.3379 1.2868 1.4000 1.2113 1.1938 1.5497 1.5347 1.2398 1.4321 1.2219 1.7494 1.2737 1.3120 1.2695 1.0361 1.0364 1.2520 1.1658 1.7632 3.0077 6.4454 5.4261 12.6228 1.0355 1.0615 1.0867 1.0604 1.0586 1.0700 1.0874 1.0903 1.1042 1.1098 1.1051 1.1054 1.1165 1.1167 1.0655 0.9968 0.0002 0.0026 0.0028 0.0077 0.0245 0.0379 0.0271 0.0452 0.0548 0.1243 0.1332 0.0791 0.1310 0.1261 0.1649 0.0902 0.3244 0.2190 1.5524 0.2276 1.2441 0.3173 0.4542 0.3138 0.3407 0.2997 0.3976 0.2167 0.5807 0.7248 0.8898 0.5624 0.9552 0.7149 0.7019 0.9397 0.8778 1.1116 2.0834 0.8958 0.7344 0.9147 0.9140 0.8212 0.7677 0.9081 0.8826 1.0584 0.9293 0.9558 1.3151 1.3553 1.1512 1.3992 1.2102 1.7757 1.4077 1.4524 1.4796 1.2296 1.2311 1.5086 1.4317 2.2340 4.0036 9.8847 9.6298 45.2462 5.8633 6.0776 6.2326 6.0936 6.1381 6.3074 6.4505 6.4785 6.6225 6.7049 6.7064 6.7133 6.9467 7.0606 9.2124 725.0752 0.0035 7.8292 9.0775 0.0436 0.5755 2.2582 0.4711 6.1597 5.2481 4.1142 1.4944 0.2987 2.3872 0.6633 9.9888 7.3369 1.4918 18.0865 0.6079 42.2562 42.8409 14.4378 3.4888 2.3883 6.2694 9.8718 14.1941 102.9849 11.0494 6.6272 41.3583 13.9460 12.7095 46.0519 28.7722 68.3720 23.5063 13.9809 0.3121 40.1224 28.3796 6.2720 5.1084 5.0563 35.6133 21.1877 25.1213 14.6621 23.5123 82.6195 3.9558 26.6301 44.3964 6.3109 32.9615 76.8512 4.7476 0.1596 4.2245 12.4807 12.8238 21.7046 5.8210 22.3134 50.6951 296.6778 8.3847 11.5334 0.1920 12.2186 15.9068 6.4325 10.0506 0.3101 24.4102 11.1066 1.8379 2.8029 0.7473 0.8720 2.5787 3.8713 130.4153 0.03 0.03 -0.02 -0.05 -0.02 0.05 -0.09 0.05 0.01 -0.06 0.01 0.10 0.01 -0.01 -0.01 0.64 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