Gaussian 16 GINC-LOCALHOST GILBERTO SMD(DCM)-UwB97x-D/def2-SVP ES64L-G16RevA.03 5-Jul-2026 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 43 43 (5D, 7F) def2SVP UwB97XD def2SVP FTS # opt=(calcFC,ts,noeigen,maxstep=10) freq=noraman UwB97xd/def2svpscrf=(solvent=DiChloroEthane,smd) nosym 318.2628999999998 0 1 AuxInfo=1/0/N:1;3;4;5;7;8;11;12;13;14;16;18;22;23;24;25;27;29;33;34;35;36;38;40;10;2;6;9;15;17;19;20;21;26;28;30;31;32;37;39;41;42;43/rA:43nC0O0C0C0C0H0C0C0H0N0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2627,.1591,.3494;-2.3472,.1031,.8934;.3985,1.6453,-.1958;-.3789,-1.082,.309;1.1989,.4925,.2432;1.2986,.1949,1.2892;1.4971,-.3845,-.8591;.6144,-1.422,-.6656;.649,-2.4104,-1.139;-.8695,1.4071,-.19;.9536,2.8849,-.7653;2.2347,3.3155,-.3971;.1961,3.6457,-1.6677;2.7574,4.4912,-.9302;2.8175,2.7311,.3191;.7241,4.8147,-2.2044;-.8017,3.3011,-1.9464;2.0045,5.2376,-1.8368;3.7546,4.8263,-.6371;.1379,5.4002,-2.9159;2.4166,6.1564,-2.2605;-.7908,-2.2181,1.187;-2.1147,-2.6577,1.3642;.2388,-2.938,1.8172;-2.3877,-3.7767,2.1473;-2.9299,-2.1276,.8764;-.0385,-4.0465,2.6155;1.2739,-2.6103,1.6883;-1.3557,-4.47,2.7825;-3.4213,-4.112,2.2614;.7789,-4.5808,3.1053;-1.5796,-5.3412,3.4027;2.3037,-.0735,-2.0475;3.5108,.6318,-1.9273;1.8867,-.4917,-3.3217;4.2743,.9274,-3.0541;3.8576,.9352,-.9374;2.6568,-.2054,-4.4459;.9392,-1.0252,-3.429;3.8493,.5092,-4.3156;5.2102,1.4804,-2.9459;2.3188,-.5312,-5.4322;4.4484,.7399,-5.1996; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G12/C/ts6-con/ts6-con_uwb97xd.log nprocshared=44 mem=120GB chk=con-uwb97xd.chk # opt=(calcFC,ts,noeigen,maxstep=10) freq=noraman UwB97xd/def2svp scrf 1/5=1,8=10,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=10,74=-58,116=2,140=1/1,2,3 4//1 5/5=2,38=5,53=10/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=10,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=10,74=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 7/30=1/1,2,3,16 1/5=1,8=10,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 SMD(DCM)-UwB97x-D/def2-SVP Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 3 3 3 4 4 5 5 7 7 8 11 11 12 12 13 13 14 14 16 16 18 22 22 23 23 24 24 25 25 27 27 29 33 33 34 34 35 35 36 36 38 38 40 2 4 10 5 10 11 8 22 6 7 8 33 9 12 13 14 15 16 17 18 19 18 20 21 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.2145 1.5242 1.4153 1.4705 1.2902 1.4728 1.4326 1.4937 1.0921 1.4398 1.3758 1.4696 1.0965 1.4008 1.4025 1.3928 1.0927 1.3904 1.0918 1.395 1.092 1.3976 1.0921 1.0925 1.4063 1.4055 1.3928 1.0879 1.3939 1.0933 1.3962 1.0927 1.3936 1.0925 1.0926 1.4032 1.4044 1.3929 1.0919 1.3924 1.0926 1.3953 1.0924 1.3963 1.0924 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 4 5 5 10 1 1 8 3 3 6 5 5 8 4 4 7 1 3 3 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 4 4 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 7 7 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 4 10 10 10 11 11 8 22 22 6 7 7 8 33 33 7 9 9 3 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 119.473 117.3552 123.1493 112.8842 124.7576 121.8423 127.8293 116.3506 114.2437 123.32 111.2061 123.2531 102.6363 127.1481 128.7118 111.1969 121.9744 126.784 115.9483 120.1213 120.1166 119.7589 120.1404 119.7141 120.1416 119.9556 119.1178 120.9236 119.8583 119.9335 120.2081 120.0489 119.8943 120.0565 120.2336 119.8964 119.87 124.8541 116.8143 118.2306 120.4337 119.7745 119.7875 121.225 119.1537 119.615 120.6578 119.3864 119.9557 119.8869 119.7913 120.3216 119.5532 120.1789 120.2674 120.6107 120.5128 118.8721 120.5911 119.3761 120.0256 120.4652 119.4683 120.0516 120.0531 119.7941 120.1509 120.148 119.7652 120.0825 119.8643 120.0797 120.056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2 2 10 10 2 4 10 10 11 11 5 11 5 5 10 10 1 1 22 22 1 1 8 8 3 3 6 6 5 5 33 33 5 5 8 8 3 3 13 13 3 3 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 4 4 24 24 4 4 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 7 7 35 35 7 7 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 4 4 4 4 10 10 5 5 5 5 10 10 11 11 11 11 8 8 8 8 22 22 22 22 7 7 7 7 8 8 8 8 33 33 33 33 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 8 22 8 22 3 3 6 7 6 7 1 1 12 13 12 13 7 9 7 9 23 24 23 24 8 33 8 33 4 9 4 9 34 35 34 35 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 152.7193 -12.0291 -29.0538 166.1979 149.3405 -28.9215 -76.5979 86.925 111.5431 -84.9341 5.9174 178.0458 -29.0238 151.6254 159.8105 -19.5404 51.343 -130.9334 -143.6396 34.084 41.7811 -141.9489 -125.0472 51.2229 -103.0077 63.8854 60.5282 -132.5787 12.5124 -165.0764 -154.0937 28.3175 43.0837 -137.6919 -153.3902 25.8343 -179.6762 -0.3881 -0.3231 178.965 -179.9328 -0.56 0.714 -179.9132 -0.2639 179.6998 -179.5489 0.4147 -0.5172 179.2908 -179.8785 -0.0705 0.4638 -179.5888 -179.4997 0.4477 -0.0722 179.9803 -179.88 0.1726 176.3304 -2.9133 0.1088 -179.1349 -177.5361 3.3772 -1.0099 179.9034 0.8152 -179.1033 -179.9412 0.1403 0.9878 -179.168 -179.9297 -0.0856 -0.8468 179.4192 179.0713 -0.6628 -0.0487 179.6851 -179.892 -0.1582 -179.9428 1.0324 0.8202 -178.2045 -179.5012 1.9018 -0.2634 -178.8604 -0.7144 179.7783 178.304 -1.2033 -0.3989 -179.6517 178.19 -1.0629 0.042 -179.9308 179.5476 -0.4252 0.5123 -179.5149 179.7627 -0.2645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 43 1.00e+00 60 F Berny optimization. saddle point Step number 1 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.04385 0.00051 0.00491 0.00536 0.00880 0.01122 0.01602 0.01681 0.01706 0.01766 0.01822 0.01839 0.01848 0.01881 0.01903 0.01906 0.02061 0.02308 0.02348 0.02416 0.02475 0.02510 0.02561 0.02606 0.02675 0.02676 0.02719 0.02810 0.02821 0.02836 0.02950 0.02978 0.03004 0.03022 0.03055 0.03059 0.03073 0.03797 0.06000 0.08459 0.10091 0.10758 0.10789 0.10801 0.10921 0.11216 0.11289 0.11354 0.11594 0.11645 0.11781 0.12146 0.12167 0.12192 0.12427 0.12468 0.12558 0.13320 0.13932 0.16197 0.17405 0.18340 0.18622 0.18902 0.19199 0.19251 0.19269 0.19315 0.19733 0.19847 0.19933 0.20174 0.20263 0.20768 0.21779 0.23269 0.27512 0.28743 0.29244 0.29530 0.31329 0.33063 0.33830 0.34387 0.35397 0.36039 0.36296 0.36320 0.36344 0.36392 0.36401 0.36428 0.36447 0.36483 0.36545 0.36570 0.36593 0.36635 0.36654 0.36944 0.37015 0.37437 0.38745 0.42227 0.42803 0.43152 0.43425 0.43533 0.43572 0.44759 0.48439 0.48636 0.48857 0.48952 0.48999 0.49148 0.49722 0.51888 0.52622 0.52886 0.53157 0.66188 0.87415 9.391484118e-12 0.00000000e+00 Linear search 1 2 0.00005108 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.29509 2.88034 2.67452 2.77882 2.43810 2.78311 2.70716 2.82265 2.06373 2.72086 2.59997 2.77715 2.07205 2.64705 2.65037 2.63199 2.06498 2.62756 2.06316 2.63609 2.06362 2.64116 2.06383 2.06459 2.65743 2.65608 2.63195 2.05580 2.63414 2.06607 2.63834 2.06487 2.63360 2.06445 2.06477 2.65166 2.65395 2.63216 2.06345 2.63132 2.06479 2.63665 2.06427 2.63857 2.06435 2.06454 2.08520 2.04823 2.14936 1.97020 2.17743 2.12655 2.23104 2.03070 1.99393 2.15234 1.94091 2.15117 1.79134 2.21915 2.24644 1.94075 2.12886 2.21280 2.02368 2.09651 2.09643 2.09019 2.09685 2.08941 2.09687 2.09362 2.07900 2.11051 2.09192 2.09324 2.09803 2.09525 2.09255 2.09538 2.09847 2.09259 2.09213 2.17912 2.03879 2.06351 2.10197 2.09046 2.09069 2.11578 2.07962 2.08768 2.10588 2.08369 2.09362 2.09242 2.09075 2.10001 2.08660 2.09752 2.09906 2.10505 2.10334 2.07471 2.10471 2.08351 2.09484 2.10251 2.08512 2.09530 2.09532 2.09080 2.09703 2.09698 2.09030 2.09584 2.09203 2.09579 2.09537 2.66545 -0.20995 -0.50708 2.90070 2.60648 -0.50478 -1.33689 1.51713 1.94679 -1.48238 0.10328 3.10749 -0.50656 2.64636 2.78922 -0.34104 0.89610 -2.28522 -2.50698 0.59488 0.72922 -2.47748 -2.18248 0.89401 -1.79782 1.11501 1.05642 -2.31394 0.21838 -2.88113 -2.68944 0.49423 0.75195 -2.40318 -2.67716 0.45089 -3.13594 -0.00677 -0.00564 3.12353 -3.14042 -0.00977 0.01246 -3.14008 -0.00461 3.13635 -3.13372 0.00724 -0.00903 3.12921 -3.13947 -0.00123 0.00809 -3.13442 -3.13286 0.00781 -0.00126 3.14125 -3.13950 0.00301 3.07755 -0.05085 0.00190 -3.12649 -3.09859 0.05894 -0.01763 3.13991 0.01423 -3.12594 -3.14057 0.00245 0.01724 -3.12707 -3.14037 -0.00149 -0.01478 3.13146 3.12538 -0.01157 -0.00085 3.13610 -3.13971 -0.00276 -3.14059 0.01802 0.01432 -3.11026 -3.13289 0.03319 -0.00460 -3.12170 -0.01247 3.13772 3.11199 -0.02100 -0.00696 -3.13551 3.11000 -0.01855 0.00073 -3.14038 3.13370 -0.00742 0.00894 -3.13313 3.13745 -0.00462 -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 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00009 0.00006 0.00009 0.00005 -0.00009 -0.00009 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 -0.00006 -0.00005 -0.00004 -0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00004 0.00004 0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00000 0.00001 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 0.00001 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 2.29509 2.88034 2.67452 2.77882 2.43810 2.78311 2.70717 2.82266 2.06373 2.72086 2.59997 2.77715 2.07205 2.64705 2.65037 2.63199 2.06498 2.62756 2.06317 2.63609 2.06362 2.64116 2.06383 2.06459 2.65743 2.65608 2.63195 2.05580 2.63414 2.06607 2.63834 2.06487 2.63359 2.06445 2.06477 2.65166 2.65395 2.63216 2.06345 2.63133 2.06479 2.63665 2.06427 2.63857 2.06435 2.06454 2.08520 2.04823 2.14936 1.97020 2.17743 2.12656 2.23104 2.03071 1.99393 2.15236 1.94090 2.15118 1.79134 2.21915 2.24645 1.94076 2.12885 2.21280 2.02367 2.09651 2.09643 2.09019 2.09685 2.08940 2.09687 2.09362 2.07900 2.11051 2.09192 2.09324 2.09803 2.09525 2.09255 2.09538 2.09847 2.09259 2.09213 2.17912 2.03879 2.06351 2.10197 2.09046 2.09068 2.11578 2.07962 2.08768 2.10588 2.08369 2.09362 2.09242 2.09075 2.10001 2.08660 2.09752 2.09906 2.10505 2.10335 2.07471 2.10471 2.08351 2.09484 2.10251 2.08512 2.09529 2.09532 2.09080 2.09703 2.09698 2.09030 2.09584 2.09203 2.09579 2.09537 2.66555 -0.20989 -0.50700 2.90075 2.60640 -0.50486 -1.33690 1.51713 1.94680 -1.48236 0.10331 3.10750 -0.50662 2.64631 2.78918 -0.34107 0.89608 -2.28525 -2.50697 0.59488 0.72926 -2.47744 -2.18247 0.89402 -1.79782 1.11502 1.05644 -2.31391 0.21837 -2.88113 -2.68946 0.49423 0.75195 -2.40317 -2.67716 0.45090 -3.13593 -0.00677 -0.00564 3.12353 -3.14043 -0.00978 0.01246 -3.14008 -0.00461 3.13635 -3.13372 0.00724 -0.00903 3.12922 -3.13948 -0.00123 0.00809 -3.13441 -3.13286 0.00782 -0.00126 3.14125 -3.13950 0.00301 3.07753 -0.05087 0.00189 -3.12651 -3.09858 0.05895 -0.01762 3.13990 0.01423 -3.12594 -3.14055 0.00246 0.01724 -3.12707 -3.14035 -0.00149 -0.01478 3.13146 3.12539 -0.01157 -0.00086 3.13609 -3.13971 -0.00276 -3.14059 0.01802 0.01431 -3.11026 -3.13289 0.03319 -0.00460 -3.12170 -0.01247 3.13772 3.11200 -0.02100 -0.00696 -3.13551 3.11000 -0.01855 0.00073 -3.14038 3.13370 -0.00742 0.00894 -3.13313 3.13745 -0.00462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000272 0.000051 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.391298e-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 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 3 3 3 4 4 5 5 7 7 8 11 11 12 12 13 13 14 14 16 16 18 22 22 23 23 24 24 25 25 27 27 29 33 33 34 34 35 35 36 36 38 38 40 2 4 10 5 10 11 8 22 6 7 8 33 9 12 13 14 15 16 17 18 19 18 20 21 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.2145 1.5242 1.4153 1.4705 1.2902 1.4728 1.4326 1.4937 1.0921 1.4398 1.3758 1.4696 1.0965 1.4008 1.4025 1.3928 1.0927 1.3904 1.0918 1.395 1.092 1.3976 1.0921 1.0925 1.4063 1.4055 1.3928 1.0879 1.3939 1.0933 1.3962 1.0927 1.3936 1.0925 1.0926 1.4032 1.4044 1.3929 1.0919 1.3924 1.0926 1.3953 1.0924 1.3963 1.0924 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 4 5 5 10 1 1 8 3 3 6 5 5 8 4 4 7 1 3 3 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 4 4 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 7 7 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 4 10 10 10 11 11 8 22 22 6 7 7 8 33 33 7 9 9 3 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 119.473 117.3552 123.1493 112.8842 124.7576 121.8423 127.8293 116.3506 114.2437 123.32 111.2061 123.2531 102.6363 127.1481 128.7118 111.1969 121.9744 126.784 115.9483 120.1213 120.1166 119.7589 120.1404 119.7141 120.1416 119.9556 119.1178 120.9236 119.8583 119.9335 120.2081 120.0489 119.8943 120.0565 120.2336 119.8964 119.87 124.8541 116.8143 118.2306 120.4337 119.7745 119.7875 121.225 119.1537 119.615 120.6578 119.3864 119.9557 119.8869 119.7913 120.3216 119.5532 120.1789 120.2674 120.6107 120.5128 118.8721 120.5911 119.3761 120.0256 120.4652 119.4683 120.0516 120.0531 119.7941 120.1509 120.148 119.7652 120.0825 119.8643 120.0797 120.056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2 2 10 10 2 4 10 10 11 11 5 11 5 5 10 10 1 1 22 22 1 1 8 8 3 3 6 6 5 5 33 33 5 5 8 8 3 3 13 13 3 3 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 4 4 24 24 4 4 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 7 7 35 35 7 7 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 4 4 4 4 10 10 5 5 5 5 10 10 11 11 11 11 8 8 8 8 22 22 22 22 7 7 7 7 8 8 8 8 33 33 33 33 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 8 22 8 22 3 3 6 7 6 7 1 1 12 13 12 13 7 9 7 9 23 24 23 24 8 33 8 33 4 9 4 9 34 35 34 35 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 152.7193 -12.0291 -29.0538 166.1979 149.3405 -28.9215 -76.5979 86.925 111.5431 -84.9341 5.9174 178.0458 -29.0238 151.6254 159.8105 -19.5404 51.343 -130.9334 -143.6396 34.084 41.7811 -141.9489 -125.0472 51.2229 -103.0077 63.8854 60.5282 -132.5787 12.5124 -165.0764 -154.0937 28.3175 43.0837 -137.6919 -153.3902 25.8343 -179.6762 -0.3881 -0.3231 178.965 -179.9328 -0.56 0.714 -179.9132 -0.2639 179.6998 -179.5489 0.4147 -0.5172 179.2908 -179.8785 -0.0705 0.4638 -179.5888 -179.4997 0.4477 -0.0722 179.9803 -179.88 0.1726 176.3304 -2.9133 0.1088 -179.1349 -177.5361 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2628999999998 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CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 126 vectors produced by pass 0 Test12= 6.35D-14 1.00D-09 XBig12= 2.85D-01 8.81D-02. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.35D-14 1.00D-09 XBig12= 1.33D-01 4.08D-02. 126 vectors produced by pass 2 Test12= 6.35D-14 1.00D-09 XBig12= 3.37D-03 5.63D-03. 126 vectors produced by pass 3 Test12= 6.35D-14 1.00D-09 XBig12= 4.67D-05 6.18D-04. 126 vectors produced by pass 4 Test12= 6.35D-14 1.00D-09 XBig12= 5.17D-07 5.25D-05. 126 vectors produced by pass 5 Test12= 6.35D-14 1.00D-09 XBig12= 4.27D-09 3.82D-06. 121 vectors produced by pass 6 Test12= 6.35D-14 1.00D-09 XBig12= 2.55D-11 2.22D-07. 59 vectors produced by pass 7 Test12= 6.35D-14 1.00D-09 XBig12= 1.42D-13 1.76D-08. 2 vectors produced by pass 8 Test12= 6.35D-14 1.00D-09 XBig12= 1.58D-15 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 7.49D-16 Solved reduced A of dimension 938 with 132 vectors. 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-0.5826 0.6704 0.148 0.694 0.7046 0.8758 -0.423 0.2327 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 40 C 13 0.2829 0.0975 0.9542 -0.4267 0.9038 0.0341 0.859 0.4167 -0.2973 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 41 H 1 0.7862 0.3774 -0.4893 0.438 0.2182 0.8721 -0.4359 0.9 -0.0063 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 42 H 1 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9241 0.4611 -2.2321 7.2896 -140.9407 -129.8895 -135.8880 15.9619 0.9725 -11.2458 -5.3680 5.6832 -0.3153 15.9619 0.9725 -11.2458 -278.2617 -55.5395 195.0030 -82.4315 -2.6918 64.3144 -81.7168 -40.4587 76.4348 -7.7528 -3615.9980 -6015.6044 -3642.6358 -822.4720 1345.9393 -851.3891 897.3299 1302.4652 1349.2471 -1542.6977 -1177.9864 -1549.8451 336.1672 413.5322 -339.2559 0 -1053.5757283 0. 0. 0. 5.89E-9 1.547E-6 -3.9909608,4.2253487,-0.2343878,11.8672977,0.7230117,-8.3609741 C01 [X(C24H17N1O1)] 2.7241698 0.1814284 -0.8781667 0.|0.|0.|0.|0.|0. 0.000002447 0.000001792 0.000000925 0.000001234 0.000004322 0.000002377 0.000000182 0.000000193 0.000001587 -0.000000724 -0.000001565 0.000002174 -0.000000190 -0.000001201 -0.000000103 0.000001904 -0.000000767 -0.000000551 0.000000159 0.000001398 -0.000000767 -0.000001413 0.000000137 -0.000001340 -0.000001897 0.000000770 -0.000000107 0.000001940 0.000000592 0.000001233 0.000001364 -0.000000348 0.000000233 0.000001965 -0.000000293 -0.000000618 0.000002137 0.000000721 0.000001705 0.000001900 -0.000001466 -0.000000258 0.000002311 -0.000001213 -0.000000395 0.000001244 0.000000284 0.000001453 0.000000309 0.000001270 0.000002127 0.000002485 0.000000095 0.000000756 0.000003088 -0.000001589 -0.000000918 0.000001279 0.000001178 0.000002045 0.000002248 -0.000000657 0.000000487 -0.000001636 0.000000440 0.000001033 0.000000225 -0.000000903 0.000001592 0.000000166 0.000000159 0.000000164 0.000000721 0.000001565 0.000001140 -0.000000077 0.000001402 0.000003630 -0.000000183 -0.000000103 -0.000000245 0.000000261 -0.000000732 -0.000001405 0.000000170 0.000000244 0.000000805 -0.000000709 0.000001549 0.000002321 -0.000000005 -0.000000888 -0.000001311 0.000000000 0.000000612 0.000000367 -0.000000864 -0.000000758 -0.000001880 -0.000000694 -0.000001394 -0.000001042 -0.000002383 0.000000449 0.000000130 -0.000001314 -0.000001283 -0.000003307 0.000000069 -0.000001783 -0.000002644 -0.000003012 0.000000087 -0.000002275 -0.000003205 0.000000697 -0.000000467 -0.000002717 -0.000000596 -0.000001796 -0.000001145 -0.000002037 -0.000003097 -0.000004248 0.000000526 -0.000001088 -0.000003394 -0.000000906 -0.000002671 318.2628999999998 AuxInfo=1/0/N:1;3;4;5;7;8;11;12;13;14;16;18;22;23;24;25;27;29;33;34;35;36;38;40;10;2;6;9;15;17;19;20;21;26;28;30;31;32;37;39;41;42;43/rA:43nC0O0C0C0C0H0C0C0H0N0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2627,.1591,.3494;-2.3471,.1031,.8934;.3985,1.6453,-.1958;-.3789,-1.082,.309;1.1989,.4925,.2432;1.2986,.1949,1.2892;1.4972,-.3845,-.8591;.6144,-1.422,-.6656;.649,-2.4104,-1.139;-.8695,1.4071,-.19;.9536,2.8849,-.7653;2.2347,3.3155,-.3971;.1961,3.6457,-1.6677;2.7574,4.4912,-.9302;2.8175,2.7311,.3191;.7241,4.8147,-2.2044;-.8017,3.3011,-1.9464;2.0045,5.2376,-1.8368;3.7546,4.8263,-.6371;.1379,5.4002,-2.9159;2.4166,6.1564,-2.2605;-.7908,-2.2181,1.187;-2.1147,-2.6577,1.3642;.2388,-2.938,1.8172;-2.3877,-3.7767,2.1473;-2.9299,-2.1276,.8764;-.0385,-4.0465,2.6155;1.2739,-2.6104,1.6883;-1.3557,-4.47,2.7825;-3.4213,-4.112,2.2614;.7789,-4.5808,3.1053;-1.5796,-5.3412,3.4027;2.3037,-.0735,-2.0475;3.5108,.6318,-1.9273;1.8867,-.4917,-3.3217;4.2743,.9274,-3.0541;3.8576,.9352,-.9373;2.6568,-.2054,-4.4459;.9392,-1.0252,-3.429;3.8493,.5092,-4.3156;5.2102,1.4804,-2.9459;2.3188,-.5312,-5.4322;4.4484,.7398,-5.1996; Gaussian 16 GINC-LOCALHOST GILBERTO SMD(DCM)-UwB97x-D/def2-SVP ES64L-G16RevA.03 UwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2628999999998 AuxInfo=1/0/N:1;3;4;5;7;8;11;12;13;14;16;18;22;23;24;25;27;29;33;34;35;36;38;40;10;2;6;9;15;17;19;20;21;26;28;30;31;32;37;39;41;42;43/rA:43nC0O0C0C0C0H0C0C0H0N0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2627,.1591,.3494;-2.3471,.1031,.8934;.3985,1.6453,-.1958;-.3789,-1.082,.309;1.1989,.4925,.2432;1.2986,.1949,1.2892;1.4972,-.3845,-.8591;.6144,-1.422,-.6656;.649,-2.4104,-1.139;-.8695,1.4071,-.19;.9536,2.8849,-.7653;2.2347,3.3155,-.3971;.1961,3.6457,-1.6677;2.7574,4.4912,-.9302;2.8175,2.7311,.3191;.7241,4.8147,-2.2044;-.8017,3.3011,-1.9464;2.0045,5.2376,-1.8368;3.7546,4.8263,-.6371;.1379,5.4002,-2.9159;2.4166,6.1564,-2.2605;-.7908,-2.2181,1.187;-2.1147,-2.6577,1.3642;.2388,-2.938,1.8172;-2.3877,-3.7767,2.1473;-2.9299,-2.1276,.8764;-.0385,-4.0465,2.6155;1.2739,-2.6104,1.6883;-1.3557,-4.47,2.7825;-3.4213,-4.112,2.2614;.7789,-4.5808,3.1053;-1.5796,-5.3412,3.4027;2.3037,-.0735,-2.0475;3.5108,.6318,-1.9273;1.8867,-.4917,-3.3217;4.2743,.9274,-3.0541;3.8576,.9352,-.9373;2.6568,-.2054,-4.4459;.9392,-1.0252,-3.429;3.8493,.5092,-4.3156;5.2102,1.4804,-2.9459;2.3188,-.5312,-5.4322;4.4484,.7398,-5.1996; SMD(DCM)-UwB97x-D/def2-SVP Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 3 3 3 4 4 5 5 7 7 8 11 11 12 12 13 13 14 14 16 16 18 22 22 23 23 24 24 25 25 27 27 29 33 33 34 34 35 35 36 36 38 38 40 2 4 10 5 10 11 8 22 6 7 8 33 9 12 13 14 15 16 17 18 19 18 20 21 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.2145 1.5242 1.4153 1.4705 1.2902 1.4728 1.4326 1.4937 1.0921 1.4398 1.3758 1.4696 1.0965 1.4008 1.4025 1.3928 1.0927 1.3904 1.0918 1.395 1.092 1.3976 1.0921 1.0925 1.4063 1.4055 1.3928 1.0879 1.3939 1.0933 1.3962 1.0927 1.3936 1.0925 1.0926 1.4032 1.4044 1.3929 1.0919 1.3924 1.0926 1.3953 1.0924 1.3963 1.0924 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 4 5 5 10 1 1 8 3 3 6 5 5 8 4 4 7 1 3 3 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 4 4 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 7 7 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 4 10 10 10 11 11 8 22 22 6 7 7 8 33 33 7 9 9 3 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 119.473 117.3552 123.1493 112.8842 124.7576 121.8423 127.8293 116.3506 114.2437 123.32 111.2061 123.2531 102.6363 127.1481 128.7118 111.1969 121.9744 126.784 115.9483 120.1213 120.1166 119.7589 120.1404 119.7141 120.1416 119.9556 119.1178 120.9236 119.8583 119.9335 120.2081 120.0489 119.8943 120.0565 120.2336 119.8964 119.87 124.8541 116.8143 118.2306 120.4337 119.7745 119.7875 121.225 119.1537 119.615 120.6578 119.3864 119.9557 119.8869 119.7913 120.3216 119.5532 120.1789 120.2674 120.6107 120.5128 118.8721 120.5911 119.3761 120.0256 120.4652 119.4683 120.0516 120.0531 119.7941 120.1509 120.148 119.7652 120.0825 119.8643 120.0797 120.056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2 2 10 10 2 4 10 10 11 11 5 11 5 5 10 10 1 1 22 22 1 1 8 8 3 3 6 6 5 5 33 33 5 5 8 8 3 3 13 13 3 3 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 4 4 24 24 4 4 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 7 7 35 35 7 7 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 4 4 4 4 10 10 5 5 5 5 10 10 11 11 11 11 8 8 8 8 22 22 22 22 7 7 7 7 8 8 8 8 33 33 33 33 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 8 22 8 22 3 3 6 7 6 7 1 1 12 13 12 13 7 9 7 9 23 24 23 24 8 33 8 33 4 9 4 9 34 35 34 35 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 152.7193 -12.0291 -29.0538 166.1979 149.3405 -28.9215 -76.5979 86.925 111.5431 -84.9341 5.9174 178.0458 -29.0238 151.6254 159.8105 -19.5404 51.343 -130.9334 -143.6396 34.084 41.7811 -141.9489 -125.0472 51.2229 -103.0077 63.8854 60.5282 -132.5787 12.5124 -165.0764 -154.0937 28.3175 43.0837 -137.6919 -153.3902 25.8343 -179.6762 -0.3881 -0.3231 178.965 -179.9328 -0.56 0.714 -179.9132 -0.2639 179.6998 -179.5489 0.4147 -0.5172 179.2908 -179.8785 -0.0705 0.4638 -179.5888 -179.4997 0.4477 -0.0722 179.9803 -179.88 0.1726 176.3304 -2.9133 0.1088 -179.1349 -177.5361 3.3772 -1.0099 179.9034 0.8152 -179.1033 -179.9412 0.1403 0.9878 -179.168 -179.9297 -0.0856 -0.8468 179.4192 179.0713 -0.6628 -0.0487 179.6851 -179.892 -0.1582 -179.9428 1.0324 0.8202 -178.2045 -179.5012 1.9018 -0.2634 -178.8604 -0.7144 179.7783 178.304 -1.2033 -0.3989 -179.6517 178.19 -1.0629 0.042 -179.9308 179.5476 -0.4252 0.5123 -179.5149 179.7627 -0.2645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.04385 0.00051 0.00491 0.00536 0.00879 0.01122 0.01602 0.01681 0.01706 0.01766 0.01822 0.01839 0.01848 0.01881 0.01903 0.01906 0.02061 0.02308 0.02348 0.02415 0.02475 0.02510 0.02561 0.02606 0.02675 0.02676 0.02719 0.02810 0.02821 0.02836 0.02950 0.02978 0.03004 0.03022 0.03055 0.03059 0.03073 0.03797 0.06000 0.08459 0.10091 0.10758 0.10789 0.10801 0.10921 0.11216 0.11289 0.11353 0.11594 0.11645 0.11781 0.12146 0.12167 0.12192 0.12427 0.12468 0.12558 0.13318 0.13932 0.16197 0.17405 0.18340 0.18621 0.18902 0.19199 0.19251 0.19269 0.19315 0.19733 0.19847 0.19933 0.20174 0.20263 0.20768 0.21779 0.23269 0.27510 0.28743 0.29244 0.29530 0.31329 0.33062 0.33830 0.34387 0.35397 0.36039 0.36296 0.36320 0.36343 0.36392 0.36401 0.36428 0.36447 0.36483 0.36544 0.36570 0.36593 0.36635 0.36654 0.36944 0.37015 0.37437 0.38744 0.42226 0.42802 0.43152 0.43425 0.43533 0.43572 0.44756 0.48439 0.48635 0.48857 0.48952 0.48999 0.49148 0.49722 0.51888 0.52622 0.52886 0.53157 0.66187 0.87414 D17 D28 D19 D27 D3 1 -0.37442 -0.33130 -0.29415 -0.28550 0.27546 D18 D7 D4 D9 A19 Angle between quadratic step and forces= 76.61 degrees. 1 2 0.00004754 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.29509 2.88034 2.67452 2.77882 2.43810 2.78311 2.70716 2.82265 2.06373 2.72086 2.59997 2.77715 2.07205 2.64705 2.65037 2.63199 2.06498 2.62756 2.06316 2.63609 2.06362 2.64116 2.06383 2.06459 2.65743 2.65608 2.63195 2.05580 2.63414 2.06607 2.63834 2.06487 2.63360 2.06445 2.06477 2.65166 2.65395 2.63216 2.06345 2.63132 2.06479 2.63665 2.06427 2.63857 2.06435 2.06454 2.08520 2.04823 2.14936 1.97020 2.17743 2.12655 2.23104 2.03070 1.99393 2.15234 1.94091 2.15117 1.79134 2.21915 2.24644 1.94075 2.12886 2.21280 2.02368 2.09651 2.09643 2.09019 2.09685 2.08941 2.09687 2.09362 2.07900 2.11051 2.09192 2.09324 2.09803 2.09525 2.09255 2.09538 2.09847 2.09259 2.09213 2.17912 2.03879 2.06351 2.10197 2.09046 2.09069 2.11578 2.07962 2.08768 2.10588 2.08369 2.09362 2.09242 2.09075 2.10001 2.08660 2.09752 2.09906 2.10505 2.10334 2.07471 2.10471 2.08351 2.09484 2.10251 2.08512 2.09530 2.09532 2.09080 2.09703 2.09698 2.09030 2.09584 2.09203 2.09579 2.09537 2.66545 -0.20995 -0.50708 2.90070 2.60648 -0.50478 -1.33689 1.51713 1.94679 -1.48238 0.10328 3.10749 -0.50656 2.64636 2.78922 -0.34104 0.89610 -2.28522 -2.50698 0.59488 0.72922 -2.47748 -2.18248 0.89401 -1.79782 1.11501 1.05642 -2.31394 0.21838 -2.88113 -2.68944 0.49423 0.75195 -2.40318 -2.67716 0.45089 -3.13594 -0.00677 -0.00564 3.12353 -3.14042 -0.00977 0.01246 -3.14008 -0.00461 3.13635 -3.13372 0.00724 -0.00903 3.12921 -3.13947 -0.00123 0.00809 -3.13442 -3.13286 0.00781 -0.00126 3.14125 -3.13950 0.00301 3.07755 -0.05085 0.00190 -3.12649 -3.09859 0.05894 -0.01763 3.13991 0.01423 -3.12594 -3.14057 0.00245 0.01724 -3.12707 -3.14037 -0.00149 -0.01478 3.13146 3.12538 -0.01157 -0.00085 3.13610 -3.13971 -0.00276 -3.14059 0.01802 0.01432 -3.11026 -3.13289 0.03319 -0.00460 -3.12170 -0.01247 3.13772 3.11199 -0.02100 -0.00696 -3.13551 3.11000 -0.01855 0.00073 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0.00001 0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00000 0.00001 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 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00008 0.00005 0.00008 0.00005 -0.00008 -0.00008 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00005 -0.00005 -0.00003 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00000 0.00001 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 0.00001 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 2.29509 2.88034 2.67452 2.77882 2.43810 2.78311 2.70717 2.82266 2.06373 2.72086 2.59997 2.77715 2.07205 2.64705 2.65037 2.63199 2.06498 2.62756 2.06317 2.63609 2.06362 2.64116 2.06383 2.06459 2.65743 2.65608 2.63195 2.05580 2.63414 2.06607 2.63834 2.06487 2.63359 2.06445 2.06477 2.65166 2.65395 2.63216 2.06345 2.63133 2.06479 2.63665 2.06427 2.63857 2.06435 2.06454 2.08520 2.04823 2.14936 1.97020 2.17743 2.12656 2.23104 2.03071 1.99393 2.15235 1.94090 2.15118 1.79134 2.21915 2.24645 1.94076 2.12885 2.21280 2.02367 2.09651 2.09643 2.09019 2.09685 2.08940 2.09687 2.09362 2.07900 2.11051 2.09192 2.09324 2.09803 2.09525 2.09255 2.09538 2.09847 2.09259 2.09213 2.17913 2.03878 2.06351 2.10197 2.09046 2.09068 2.11578 2.07962 2.08768 2.10588 2.08369 2.09362 2.09242 2.09075 2.10001 2.08660 2.09752 2.09906 2.10505 2.10335 2.07471 2.10471 2.08351 2.09484 2.10251 2.08512 2.09529 2.09532 2.09080 2.09703 2.09698 2.09030 2.09584 2.09203 2.09579 2.09537 2.66554 -0.20990 -0.50700 2.90075 2.60640 -0.50486 -1.33690 1.51713 1.94680 -1.48236 0.10331 3.10750 -0.50661 2.64632 2.78919 -0.34107 0.89609 -2.28525 -2.50697 0.59489 0.72925 -2.47745 -2.18248 0.89401 -1.79782 1.11501 1.05643 -2.31392 0.21837 -2.88113 -2.68945 0.49423 0.75195 -2.40317 -2.67716 0.45090 -3.13593 -0.00677 -0.00564 3.12353 -3.14043 -0.00978 0.01246 -3.14008 -0.00461 3.13635 -3.13372 0.00724 -0.00903 3.12922 -3.13948 -0.00123 0.00809 -3.13441 -3.13286 0.00782 -0.00126 3.14125 -3.13950 0.00301 3.07753 -0.05087 0.00189 -3.12651 -3.09858 0.05894 -0.01762 3.13990 0.01423 -3.12594 -3.14055 0.00246 0.01724 -3.12707 -3.14035 -0.00149 -0.01478 3.13146 3.12539 -0.01157 -0.00086 3.13609 -3.13971 -0.00276 -3.14059 0.01802 0.01431 -3.11026 -3.13289 0.03319 -0.00460 -3.12170 -0.01247 3.13772 3.11200 -0.02100 -0.00696 -3.13551 3.11000 -0.01855 0.00073 -3.14039 3.13370 -0.00742 0.00894 -3.13313 3.13745 -0.00462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000222 0.000048 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.397641e-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 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 3 3 3 4 4 5 5 7 7 8 11 11 12 12 13 13 14 14 16 16 18 22 22 23 23 24 24 25 25 27 27 29 33 33 34 34 35 35 36 36 38 38 40 2 4 10 5 10 11 8 22 6 7 8 33 9 12 13 14 15 16 17 18 19 18 20 21 23 24 25 26 27 28 29 30 29 31 32 34 35 36 37 38 39 40 41 40 42 43 1.2145 1.5242 1.4153 1.4705 1.2902 1.4728 1.4326 1.4937 1.0921 1.4398 1.3758 1.4696 1.0965 1.4008 1.4025 1.3928 1.0927 1.3904 1.0918 1.395 1.092 1.3976 1.0921 1.0925 1.4063 1.4055 1.3928 1.0879 1.3939 1.0933 1.3962 1.0927 1.3936 1.0925 1.0926 1.4032 1.4044 1.3929 1.0919 1.3924 1.0926 1.3953 1.0924 1.3963 1.0924 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 4 5 5 10 1 1 8 3 3 6 5 5 8 4 4 7 1 3 3 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 4 4 23 22 22 25 22 22 27 23 23 29 24 24 29 25 25 27 7 7 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 4 10 10 10 11 11 8 22 22 6 7 7 8 33 33 7 9 9 3 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 24 25 26 26 27 28 28 29 30 30 29 31 31 27 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 119.473 117.3552 123.1493 112.8842 124.7576 121.8423 127.8293 116.3506 114.2437 123.32 111.2061 123.2531 102.6363 127.1481 128.7118 111.1969 121.9744 126.784 115.9483 120.1213 120.1166 119.7589 120.1404 119.7141 120.1416 119.9556 119.1178 120.9236 119.8583 119.9335 120.2081 120.0489 119.8943 120.0565 120.2336 119.8964 119.87 124.8541 116.8143 118.2306 120.4337 119.7745 119.7875 121.225 119.1537 119.615 120.6578 119.3864 119.9557 119.8869 119.7913 120.3216 119.5532 120.1789 120.2674 120.6107 120.5128 118.8721 120.5911 119.3761 120.0256 120.4652 119.4683 120.0516 120.0531 119.7941 120.1509 120.148 119.7652 120.0825 119.8643 120.0797 120.056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2 2 10 10 2 4 10 10 11 11 5 11 5 5 10 10 1 1 22 22 1 1 8 8 3 3 6 6 5 5 33 33 5 5 8 8 3 3 13 13 3 3 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 4 4 24 24 4 4 23 23 22 22 26 26 22 22 28 28 23 23 30 30 24 24 31 31 7 7 35 35 7 7 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 4 4 4 4 10 10 5 5 5 5 10 10 11 11 11 11 8 8 8 8 22 22 22 22 7 7 7 7 8 8 8 8 33 33 33 33 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 8 22 8 22 3 3 6 7 6 7 1 1 12 13 12 13 7 9 7 9 23 24 23 24 8 33 8 33 4 9 4 9 34 35 34 35 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 27 28 27 28 29 30 29 30 29 31 29 31 27 32 27 32 25 32 25 32 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 152.7193 -12.0291 -29.0538 166.1979 149.3405 -28.9215 -76.5979 86.925 111.5431 -84.9341 5.9174 178.0458 -29.0238 151.6254 159.8105 -19.5404 51.343 -130.9334 -143.6396 34.084 41.7811 -141.9489 -125.0472 51.2229 -103.0077 63.8854 60.5282 -132.5787 12.5124 -165.0764 -154.0937 28.3175 43.0837 -137.6919 -153.3902 25.8343 -179.6762 -0.3881 -0.3231 178.965 -179.9328 -0.56 0.714 -179.9132 -0.2639 179.6998 -179.5489 0.4147 -0.5172 179.2908 -179.8785 -0.0705 0.4638 -179.5888 -179.4997 0.4477 -0.0722 179.9803 -179.88 0.1726 176.3304 -2.9133 0.1088 -179.1349 -177.5361 3.3772 -1.0099 179.9034 0.8152 -179.1033 -179.9412 0.1403 0.9878 -179.168 -179.9297 -0.0856 -0.8468 179.4192 179.0713 -0.6628 -0.0487 179.6851 -179.892 -0.1582 -179.9428 1.0324 0.8202 -178.2045 -179.5012 1.9018 -0.2634 -178.8604 -0.7144 179.7783 178.304 -1.2033 -0.3989 -179.6517 178.19 -1.0629 0.042 -179.9308 179.5476 -0.4252 0.5123 -179.5149 179.7627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 43 43 43 1.00e+00 60 F 0.000000 1.214508 0.000000 2.294691 3.332175 0.000000 1.524212 2.370622 2.880524 0.000000 2.486350 3.626112 1.470490 2.229965 0.000000 2.728586 3.668363 2.262578 2.324933 1.092079 0.000000 3.061519 4.252936 2.401485 2.317438 1.439818 2.233858 0.000000 2.655910 3.677925 3.110547 1.432570 2.198349 2.627513 1.375843 0.000000 3.531654 4.407389 4.171453 2.217682 3.261845 3.620201 2.214022 1.096481 0.000000 1.415293 2.248945 1.290189 2.585633 2.302707 2.891107 3.042807 3.229854 4.216612 0.000000 3.685710 4.624372 1.472757 4.320415 2.607811 3.402335 3.315602 4.321340 5.317181 2.416312 0.000000 4.769884 5.742673 2.490318 5.164040 3.074425 3.668474 3.800959 5.014057 5.987517 3.649781 1.400760 0.000000 4.284036 5.057434 2.491768 5.156468 3.820948 4.676193 4.311496 5.182667 6.095930 2.886227 1.402515 2.424753 0.000000 6.046995 6.974111 3.768718 6.514078 4.449251 5.050964 5.036493 6.295110 7.219514 4.818128 2.421000 1.392792 2.796289 0.000000 4.823330 5.823256 2.701093 4.975640 2.763541 3.111337 3.583086 4.803269 5.767454 3.950503 2.161859 1.092742 3.414049 2.159265 0.000000 5.669510 6.420907 3.766337 6.504215 4.989731 5.820453 5.425793 6.424605 7.303575 4.267165 2.418240 2.792136 1.390444 2.421303 3.884827 0.000000 3.918508 4.547511 2.691883 4.947399 4.084644 4.952608 4.477746 5.094349 5.947831 2.583853 2.156213 3.408824 1.091780 3.887969 4.307643 2.164616 0.000000 6.422213 7.263196 4.263392 7.086770 5.243209 5.974844 5.728986 6.903145 7.798428 5.064013 2.790639 2.412538 2.415149 1.394958 3.404621 1.397641 3.411252 0.000000 6.923092 7.866546 4.645101 7.272490 5.107699 5.585001 5.683148 6.993043 7.890921 5.768281 3.410414 2.156451 3.888290 1.092021 2.486423 3.411823 4.979966 2.161323 0.000000 6.331890 6.981835 4.643935 7.258546 5.932230 6.791586 6.288184 7.199498 8.026442 4.938636 3.408463 3.884253 2.154016 3.410486 4.976955 1.092132 2.495846 2.162213 4.313122 0.000000 7.504434 8.323675 5.355923 8.173872 6.311219 7.027807 6.752278 7.951312 8.818853 6.135254 3.883167 3.402429 3.403785 2.158427 4.306747 2.160556 4.313816 1.092535 2.488969 2.488762 0.000000 2.564253 2.809994 4.272263 1.493684 3.492380 3.193533 3.575326 2.457772 2.742333 3.878704 5.735373 6.502541 6.595972 7.879540 6.186079 7.953358 6.346549 8.517257 8.579697 8.702553 9.607537 0.000000 3.112959 2.810278 5.221700 2.570888 4.707515 4.449089 4.812093 3.618800 3.737070 4.526504 6.683578 7.595989 7.366519 8.950425 7.379644 8.753901 6.941982 9.463114 9.719323 9.398094 10.552771 1.406253 0.000000 3.741829 4.097391 5.008429 2.469967 3.894539 3.349191 3.907162 2.933225 3.030808 4.912973 6.409835 6.927656 7.449233 8.311738 6.405679 8.747146 7.360201 9.127393 8.869541 9.588434 10.201904 1.405538 2.413085 0.000000 4.470871 4.077544 6.530773 3.830896 5.891944 5.486247 5.969678 4.740254 4.678495 5.885557 8.001502 8.839635 8.736241 10.212823 8.531585 10.120867 8.328740 10.789873 10.931241 10.781006 11.881779 2.429311 1.392767 2.776851 0.000000 2.878589 2.305570 5.144175 2.814748 4.930782 4.841999 5.064487 3.929129 4.117115 4.228071 6.549946 7.610640 7.040960 8.911696 7.546551 8.428402 6.478232 9.271213 9.763697 8.969988 10.346500 2.163429 1.087881 3.403321 2.151442 0.000000 4.931701 5.051213 6.363289 3.771471 5.268926 4.640765 5.276454 4.252106 4.152831 6.189012 7.775498 8.272969 8.807438 9.658282 7.704964 10.116020 8.682162 10.497208 10.183028 10.948446 11.571651 2.439240 2.793816 1.393928 2.410572 3.881645 0.000000 3.987119 4.594163 4.735696 2.640037 3.423677 2.833611 3.390146 2.718100 2.902430 4.925674 6.026618 6.355101 7.180679 7.712968 5.726138 8.401566 7.243149 8.634238 8.177126 9.309039 9.682725 2.160576 3.404421 1.093315 3.870163 4.308601 2.155134 0.000000 5.230442 5.046246 7.024556 4.307041 6.131893 5.571047 6.171773 5.006147 4.862026 6.603994 8.486096 9.144070 9.384916 10.535906 8.679844 10.742426 9.113631 11.263468 11.145837 11.494505 12.352441 2.817080 2.423240 2.412727 1.396152 3.405634 1.393639 3.401493 0.000000 5.153499 4.559891 7.333240 4.716944 6.828004 6.463236 6.915470 5.664961 5.570163 6.556122 8.789682 9.707048 9.418421 11.062564 9.461767 10.808087 8.917532 11.560749 11.823276 11.399833 12.647971 3.414881 2.151112 3.869441 1.092681 2.469398 3.401991 4.962745 2.160254 0.000000 5.850659 6.050065 7.057358 4.626118 5.840043 5.135708 5.817257 4.921893 4.768822 7.030751 8.411182 8.759951 9.528688 10.124285 8.085941 10.792150 9.494249 11.060136 10.552421 11.674163 12.114516 3.424373 3.886240 2.156315 3.404673 4.974088 1.092459 2.476992 2.161705 4.309776 0.000000 6.298974 6.043668 8.103942 5.399395 7.192693 6.587863 7.224835 6.060195 5.846725 7.678024 9.563378 10.194399 10.470282 11.587113 9.695664 11.827466 10.193461 12.337316 12.171790 12.579872 13.425262 3.909701 3.412184 3.405307 2.162592 4.304991 2.161272 4.305744 1.092631 2.491053 2.495898 0.000000 4.303344 5.505499 3.164305 3.710379 2.605452 3.495130 1.469606 2.565492 3.004092 3.963798 3.495532 3.770096 4.291621 4.721310 3.705479 5.139432 4.587027 5.323628 5.301181 5.950275 6.234539 4.963603 6.151505 5.235005 7.302028 6.337149 6.558565 4.631693 7.486643 8.225181 7.013724 8.516733 0.000000 5.309742 6.523142 3.702932 4.802924 3.174183 3.928150 2.495756 3.768126 4.250425 4.775602 3.600813 3.342461 4.487519 4.056722 3.151823 5.033796 5.071746 4.846678 4.395255 5.923811 5.641781 6.026963 7.300807 6.121310 8.416016 7.547032 7.424352 5.346747 8.478984 9.386393 7.743447 9.486754 1.403196 0.000000 4.880519 6.003849 4.068504 4.320160 3.761694 4.698700 2.495584 3.088499 3.158693 4.583622 4.336746 4.813433 4.765647 5.595278 4.950603 5.545962 4.848062 5.919737 6.243224 6.159323 6.753091 5.520663 6.531541 5.925211 7.679301 6.595453 7.182862 5.473962 7.975053 8.511986 7.697665 8.986178 1.404409 2.417523 0.000000 6.544705 7.752823 4.869019 6.082856 4.529885 5.315612 3.775204 4.961793 5.286913 5.906960 4.483027 4.113717 5.093383 4.417325 4.093185 5.332636 5.711988 5.021086 4.616696 6.093832 5.605643 7.316872 8.555417 7.413260 9.672948 8.756888 8.688208 6.633919 9.741424 10.624261 8.971980 10.735713 2.428655 1.392877 2.790393 0.000000 5.336264 6.522486 3.608272 4.854927 2.942519 3.471845 2.705433 4.018472 4.639876 4.809035 3.502010 2.931125 4.613749 3.722370 2.426059 5.145389 5.322057 4.770093 3.904101 6.139025 5.575733 6.005268 7.339953 5.973639 8.409530 7.664224 7.253911 5.112742 8.380405 9.417519 7.499778 9.369764 2.159742 1.091933 3.406716 2.157436 0.000000 6.204092 7.324143 5.156394 5.709082 4.959867 5.907301 3.773905 4.465630 4.452942 5.757415 5.098812 5.382156 5.348275 5.867588 5.599465 5.827623 5.523057 6.071143 6.405510 6.333137 6.730987 6.904087 7.908176 7.248445 9.037238 7.951955 8.478328 6.732333 9.302525 9.858740 8.926961 10.291995 2.427804 2.788090 1.392437 2.415879 3.879770 0.000000 4.530672 5.545775 4.228118 3.964004 3.981902 4.886603 2.706702 2.810500 2.691997 4.435998 4.731178 5.450858 5.046851 6.323016 5.629012 5.970733 4.893337 6.549173 7.068326 6.495418 7.424488 5.071776 5.913226 5.627742 7.052217 5.892495 6.827878 5.367589 7.464302 7.805375 7.440731 8.464327 2.162406 3.407902 1.092637 3.882814 4.309094 2.157901 0.000000 6.929448 8.105191 5.492830 6.465022 5.273261 6.165867 4.275359 5.245543 5.371784 6.331948 5.160771 5.082977 5.494933 5.339440 5.242284 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6.500695 7.547621 6.343825 7.233382 5.367861 6.318955 6.391175 7.336271 6.039672 5.882012 6.244957 5.929567 6.089368 6.280606 6.686278 6.124567 6.164189 6.746438 6.488868 8.774185 9.884397 8.971151 11.004883 9.978926 10.203731 8.291166 11.159885 11.880248 10.523504 12.137362 3.898262 3.405644 3.406662 2.160627 4.307394 2.161284 4.308697 1.092506 2.491507 2.491016 0.000000 0.3739130 0.1308434 0.1088917 1 -1053.57572835 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 6.35D-14 1.00D-09 XBig12= 3.74D+02 4.17D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 6.35D-14 1.00D-09 XBig12= 4.37D+01 5.68D-01. 129 vectors produced by pass 2 Test12= 6.35D-14 1.00D-09 XBig12= 1.06D+00 9.55D-02. 129 vectors produced by pass 3 Test12= 6.35D-14 1.00D-09 XBig12= 1.50D-02 7.37D-03. 129 vectors produced by pass 4 Test12= 6.35D-14 1.00D-09 XBig12= 1.71D-04 7.34D-04. 129 vectors produced by pass 5 Test12= 6.35D-14 1.00D-09 XBig12= 1.18D-06 5.48D-05. 123 vectors produced by pass 6 Test12= 6.35D-14 1.00D-09 XBig12= 7.16D-09 4.38D-06. 54 vectors produced by pass 7 Test12= 6.35D-14 1.00D-09 XBig12= 3.76D-11 2.83D-07. 4 vectors produced by pass 8 Test12= 6.35D-14 1.00D-09 XBig12= 1.98D-13 2.12D-08. 3 vectors produced by pass 9 Test12= 6.35D-14 1.00D-09 XBig12= 2.74D-15 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 958 with 132 vectors. Isotropic polarizability for W= 0.000000 383.38 Bohr**3. 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -352.6524 11.6383 31.9494 33.3689 47.2435 63.5131 76.7439 87.8817 101.6577 123.0265 155.8162 194.3299 209.8527 241.8877 265.1884 318.2267 363.3545 371.8699 391.2176 422.5854 423.7167 425.9000 434.3578 462.9569 488.0079 499.3504 536.3297 577.7666 609.6404 631.8383 633.1193 634.9455 648.5675 682.6141 699.2482 704.9159 721.5553 723.6521 730.7495 734.0054 774.1272 793.2201 797.6924 803.8111 827.0808 832.5083 869.0530 875.9236 881.4655 886.8224 899.4437 961.9267 970.2623 971.8926 987.8421 1017.4250 1018.4821 1020.5885 1021.7236 1026.4839 1032.6759 1045.9796 1049.0407 1052.0142 1056.1316 1056.9624 1064.5511 1101.1252 1107.3717 1109.8661 1112.5224 1118.3239 1166.6403 1167.9168 1169.2823 1178.0521 1185.1763 1188.8863 1197.3125 1234.0618 1271.6775 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