Gaussian 16 GINC-CAMPUS-015-086 WILLIAM ts1-c3 cation [4+5] mpw ES64L-G16RevA.03 25-Mar-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 26 26 (6D, 7F) 6-31G(d) RmPW1PW91 6-31G(d) FTS # opt=(calcfc,ts,noeigen,maxstep=10) freq mpw1pw91/6-31g(d) nosymm 168.14979999999997 0 1 AuxInfo=1/0/N:21,23,17,19,9,11,15,16,6,7,1,3,14,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26nC3HC3HC3C3C3HC3HC3HHC3C3C3C3HC3HC3HC3HHH/rB:s1;s1;s3;s3;s5;s5;s6;s6;s7;s7s9;s9;s11;s1;s14;s14;s15;s15;s16;s16;s17;s17;s19s21;s19;s21;s23;/rC:-1.0475,1.157,.4989;-1.8974,1.7641,.7992;.2063,1.6032,.749;.3437,2.5157,1.3234;1.3739,.8962,.2793;1.2699,-.1149,-.7949;2.6086,.7801,.8519;.8563,.1858,-1.7566;2.5527,-.8228,-.7862;2.9654,1.3305,1.7152;3.3366,-.2828,.186;2.8379,-1.5939,-1.4906;4.3465,-.5862,.4358;-1.3402,-.1039,-.181;-.248,-1.1172,-.0924;-2.5396,-.2292,-.8137;-.3103,-2.4426,-.7279;.1289,-1.1891,.9311;-3.0915,-1.304,-1.5958;-3.1884,.6415,-.7394;-1.2557,-3.0112,-1.5031;.5622,-3.0535,-.5081;-2.5403,-2.4973,-1.9171;-4.086,-1.1077,-1.9888;-1.0413,-4.0233,-1.8396;-3.1328,-3.1656,-2.5359; /home/william/g16/g16 Output=/home/william/Working/P01/g16_here/Houk/ts_Houk_con_fr.log # opt=(calcfc,ts,noeigen,maxstep=10) freq mpw1pw91/6-31g(d) nosymm 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=1,6=6,7=1,11=2,25=1,30=1,71=2,74=-7,140=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=1,31=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=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 ts1-c3 cation [4+5] mpw 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 1 1 1 3 3 5 5 6 6 7 7 9 9 11 14 14 15 15 16 16 17 17 19 19 21 21 23 2 3 14 4 5 6 7 8 9 10 11 11 12 13 15 16 17 18 19 20 21 22 23 24 23 25 26 1.0868 1.3541 1.4621 1.087 1.4435 1.4788 1.3661 1.0893 1.4651 1.0842 1.4502 1.3606 1.0826 1.0837 1.4925 1.3619 1.4712 1.093 1.4393 1.0883 1.3484 1.0876 1.3532 1.0873 1.4442 1.0878 1.0865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 3 3 6 5 5 8 5 5 10 6 6 11 7 7 9 1 1 15 14 14 17 14 14 19 15 15 21 16 16 23 17 17 23 19 19 21 1 1 1 3 3 3 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 23 23 23 3 14 14 4 5 5 6 7 7 8 9 9 10 11 11 11 12 12 9 13 13 15 16 16 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 119.2786 116.9782 123.736 119.4249 121.8351 118.7392 120.9558 129.5207 108.0514 118.6354 105.3409 118.1045 126.0173 108.8758 124.9306 108.4726 124.8148 126.5707 109.2579 124.5496 126.1925 114.2938 118.143 127.5628 123.7125 110.6476 111.0922 131.2119 114.8184 113.9496 131.1467 112.6313 116.2163 129.1554 114.3483 116.4894 129.6725 115.5901 114.6926 127.4492 117.0943 115.4358 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 14 14 2 2 3 3 1 1 4 4 3 3 7 7 3 3 6 6 5 5 8 8 5 5 10 10 6 6 12 12 1 1 16 16 1 1 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 24 24 17 17 25 25 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 3 3 3 3 14 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 4 5 4 5 15 16 15 16 6 7 6 7 8 9 8 9 10 11 10 11 11 12 11 12 9 13 9 13 7 13 7 13 17 18 17 18 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 5.4255 -174.8968 -175.5804 4.0972 -157.143 23.0585 23.8415 -155.9569 17.244 -147.171 -163.0762 32.5088 57.756 -167.305 -134.8342 0.1048 -9.2586 166.0911 -175.2347 0.115 -0.2985 -176.2035 134.9265 -40.9785 -0.3133 179.6527 175.0989 -4.935 0.3754 -179.5899 176.1891 -3.7763 -178.4948 45.9646 1.281 -134.2596 177.4863 -0.7606 -2.282 179.4712 1.8382 -177.2427 137.2121 -41.8689 -0.3676 -179.3605 177.8913 -1.1016 -2.3308 -179.7376 176.7236 -0.6832 2.4914 -179.2536 -178.5338 -0.2788 -0.6721 -178.9519 176.7537 -1.5261 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 26 1.00e+00 60 F Berny optimization. saddle point Step number 15 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.10521 0.00838 0.00949 0.01056 0.01304 0.01434 0.01470 0.01532 0.01678 0.01966 0.02069 0.02207 0.02218 0.02454 0.02687 0.02810 0.02881 0.03513 0.03596 0.04276 0.05336 0.07492 0.08417 0.09758 0.10711 0.10935 0.11065 0.12125 0.12373 0.12751 0.13021 0.13465 0.13573 0.14008 0.14470 0.15709 0.16126 0.16537 0.17153 0.18048 0.19694 0.21144 0.23039 0.24668 0.29649 0.30746 0.31719 0.32221 0.34371 0.34948 0.35733 0.35905 0.36057 0.36203 0.36254 0.36375 0.36465 0.36535 0.36714 0.37315 0.37542 0.37825 0.38138 0.46388 0.52495 0.53688 0.54006 0.56132 0.57326 0.59581 0.77473 1.28367 9.657467771e-08 -6.30258036e-07 Linear search 1 2 0.00040800 0.00000024 0.00000013 0.00000005 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 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 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 2.05374 2.59422 2.71910 2.05785 2.68185 2.73502 2.66565 2.04456 2.66344 2.04813 2.65441 2.65275 2.04716 2.04675 2.73785 2.64701 2.67337 2.04852 2.64231 2.05490 2.61005 2.05231 2.61896 2.05552 2.65105 2.05576 2.05152 2.09084 2.05145 2.14068 2.07133 2.13454 2.07728 2.15659 2.20233 1.87219 2.17551 1.86792 2.17694 2.18592 1.89331 2.19850 1.89721 2.19085 2.19344 1.89312 2.19253 2.19737 2.02596 2.07386 2.18274 2.22499 1.98998 1.99312 2.28143 1.99568 2.00462 2.27100 1.98995 2.02214 2.27064 1.99748 2.01490 2.25431 2.01219 2.01504 2.20868 2.03778 2.03521 0.22032 -2.92993 -2.94363 0.18930 -2.68145 0.42420 0.48203 -2.69551 0.32876 -2.42756 -2.82152 0.70535 0.66702 -2.83473 -2.79782 -0.01639 -0.23784 2.79701 -3.04531 -0.01046 0.03720 -3.04483 2.81827 -0.26376 0.03369 -3.12682 3.06757 -0.09294 -0.04428 3.11629 3.03764 -0.08497 3.09847 0.39115 -0.00465 -2.71197 3.06643 -0.01333 -0.11460 3.08882 0.15801 -2.99980 2.86469 -0.29313 0.03994 -3.08095 3.11945 -0.00144 -0.12351 3.08301 3.03456 -0.04211 0.08967 -3.11358 -3.07280 0.00713 -0.04330 -3.12331 3.03328 -0.04673 -0.00000 -0.00007 0.00008 0.00000 -0.00004 -0.00007 -0.00007 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00000 -0.00000 0.00015 -0.00003 -0.00001 -0.00001 0.00004 -0.00000 -0.00004 -0.00000 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00006 -0.00017 0.00010 -0.00013 0.00009 0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00011 -0.00006 -0.00005 -0.00003 0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00004 0.00003 0.00003 0.00002 0.00006 0.00004 0.00006 0.00003 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00003 -0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00009 0.00011 -0.00001 0.00017 -0.00022 -0.00010 0.00001 -0.00006 -0.00001 0.00012 -0.00006 -0.00001 0.00001 0.00008 -0.00005 -0.00017 -0.00006 0.00009 0.00001 -0.00004 0.00000 -0.00012 -0.00001 -0.00000 -0.00001 0.00001 -0.00020 0.00012 0.00009 -0.00001 -0.00018 0.00019 0.00007 0.00012 0.00008 -0.00013 0.00010 0.00023 0.00009 -0.00014 0.00003 -0.00012 0.00008 0.00005 0.00008 -0.00006 -0.00002 0.00028 -0.00010 -0.00018 -0.00001 0.00033 0.00009 0.00012 -0.00004 -0.00010 0.00013 -0.00009 -0.00005 -0.00004 -0.00000 0.00005 -0.00012 0.00008 0.00003 0.00002 -0.00001 -0.00002 -0.00101 -0.00098 -0.00031 -0.00027 0.00093 0.00093 0.00024 0.00024 0.00090 -0.00007 0.00094 -0.00003 -0.00088 -0.00027 -0.00006 0.00055 0.00053 0.00036 -0.00031 -0.00048 -0.00042 -0.00057 0.00010 -0.00005 0.00023 0.00037 0.00006 0.00020 0.00013 -0.00001 0.00028 0.00014 0.00057 -0.00060 0.00056 -0.00060 -0.00065 -0.00004 -0.00064 -0.00002 0.00034 -0.00047 0.00155 0.00074 0.00016 -0.00009 -0.00046 -0.00071 -0.00108 -0.00089 -0.00026 -0.00007 -0.00013 -0.00016 0.00013 0.00010 0.00078 0.00081 0.00059 0.00062 -0.00000 -0.00009 0.00011 -0.00001 0.00017 -0.00022 -0.00010 0.00001 -0.00006 -0.00001 0.00012 -0.00006 -0.00001 0.00001 0.00008 -0.00005 -0.00017 -0.00006 0.00009 0.00001 -0.00004 0.00000 -0.00012 -0.00001 -0.00000 -0.00001 0.00001 -0.00020 0.00012 0.00009 -0.00001 -0.00018 0.00019 0.00007 0.00012 0.00008 -0.00013 0.00010 0.00023 0.00009 -0.00014 0.00003 -0.00012 0.00008 0.00005 0.00008 -0.00006 -0.00002 0.00028 -0.00010 -0.00018 -0.00001 0.00033 0.00009 0.00012 -0.00004 -0.00010 0.00013 -0.00009 -0.00005 -0.00004 -0.00000 0.00005 -0.00012 0.00008 0.00003 0.00002 -0.00001 -0.00002 -0.00101 -0.00098 -0.00031 -0.00027 0.00093 0.00093 0.00024 0.00024 0.00090 -0.00007 0.00094 -0.00003 -0.00088 -0.00027 -0.00006 0.00055 0.00053 0.00036 -0.00031 -0.00048 -0.00042 -0.00057 0.00010 -0.00005 0.00023 0.00037 0.00006 0.00020 0.00013 -0.00001 0.00028 0.00014 0.00057 -0.00060 0.00056 -0.00060 -0.00065 -0.00004 -0.00064 -0.00002 0.00034 -0.00047 0.00155 0.00074 0.00016 -0.00009 -0.00046 -0.00071 -0.00108 -0.00089 -0.00026 -0.00007 -0.00013 -0.00016 0.00013 0.00010 0.00078 0.00081 0.00059 0.00062 2.05374 2.59412 2.71921 2.05784 2.68202 2.73480 2.66555 2.04458 2.66338 2.04812 2.65453 2.65270 2.04715 2.04676 2.73793 2.64696 2.67320 2.04846 2.64240 2.05491 2.61001 2.05231 2.61883 2.05552 2.65105 2.05575 2.05153 2.09064 2.05158 2.14078 2.07132 2.13436 2.07747 2.15666 2.20245 1.87227 2.17539 1.86802 2.17716 2.18601 1.89317 2.19853 1.89710 2.19093 2.19349 1.89321 2.19247 2.19734 2.02624 2.07376 2.18256 2.22498 1.99030 1.99322 2.28155 1.99563 2.00452 2.27113 1.98986 2.02208 2.27059 1.99748 2.01495 2.25419 2.01227 2.01508 2.20870 2.03777 2.03519 0.21931 -2.93091 -2.94394 0.18903 -2.68052 0.42513 0.48227 -2.69526 0.32966 -2.42762 -2.82059 0.70532 0.66614 -2.83500 -2.79789 -0.01584 -0.23731 2.79737 -3.04561 -0.01094 0.03678 -3.04540 2.81837 -0.26381 0.03392 -3.12645 3.06762 -0.09274 -0.04415 3.11628 3.03792 -0.08483 3.09904 0.39055 -0.00408 -2.71257 3.06578 -0.01337 -0.11524 3.08880 0.15835 -3.00027 2.86624 -0.29239 0.04010 -3.08104 3.11899 -0.00215 -0.12459 3.08211 3.03429 -0.04219 0.08954 -3.11374 -3.07267 0.00723 -0.04252 -3.12250 3.03387 -0.04611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000037 0.001788 0.000408 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.668381e-07 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 1 1 1 3 3 5 5 6 6 7 7 9 9 11 14 14 15 15 16 16 17 17 19 19 21 21 23 2 3 14 4 5 6 7 8 9 10 11 11 12 13 15 16 17 18 19 20 21 22 23 24 23 25 26 1.0868 1.3728 1.4389 1.089 1.4192 1.4473 1.4106 1.0819 1.4094 1.0838 1.4047 1.4038 1.0833 1.0831 1.4488 1.4007 1.4147 1.084 1.3983 1.0874 1.3812 1.086 1.3859 1.0877 1.4029 1.0879 1.0856 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 3 1 1 4 3 3 6 5 5 8 5 5 10 6 6 11 7 7 9 1 1 15 14 14 17 14 14 19 15 15 21 16 16 23 17 17 23 19 19 21 1 1 1 3 3 3 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 23 23 23 3 14 14 4 5 5 6 7 7 8 9 9 10 11 11 11 12 12 9 13 13 15 16 16 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 119.7965 117.5396 122.6521 118.6783 122.3003 119.0196 123.5637 126.1843 107.2683 124.6478 107.0238 124.7292 125.2439 108.4788 125.9645 108.7022 125.5266 125.6747 108.4679 125.6225 125.8998 116.0791 118.8235 125.0618 127.4825 114.0172 114.1975 130.7164 114.3438 114.8564 130.1186 114.0157 115.8599 130.0979 114.4474 115.4452 129.1627 115.2901 115.4535 126.548 116.756 116.6087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 14 14 2 2 3 3 1 1 4 4 3 3 7 7 3 3 6 6 5 5 8 8 5 5 10 10 6 6 12 12 1 1 16 16 1 1 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 24 24 17 17 25 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 3 3 3 3 14 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 4 5 4 5 15 16 15 16 6 7 6 7 8 9 8 9 10 11 10 11 11 12 11 12 9 13 9 13 7 13 7 13 17 18 17 18 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 12.6236 -167.8726 -168.6576 10.8463 -153.6358 24.3049 27.6181 -154.4412 18.8363 -139.0887 -161.6614 40.4136 38.2173 -162.4182 -160.3035 -0.9391 -13.6272 160.2568 -174.4833 -0.5993 2.1317 -174.4557 161.4749 -15.1125 1.9302 -179.1535 175.7586 -5.3251 -2.537 178.5505 174.044 -4.8684 177.5294 22.4111 -0.2664 -155.3847 175.6937 -0.7638 -6.5661 176.9764 9.0536 -171.8761 164.1344 -16.7952 2.2882 -176.5253 178.7311 -0.0823 -7.0764 176.6434 173.8672 -2.413 5.1377 -178.3952 -176.0585 0.4086 -2.481 -178.9526 173.7942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.14979999999997 AuxInfo=1/0/N:21,23,17,19,9,11,15,16,6,7,1,3,14,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26nC3HC3HC3C3C3HC3HC3HHC3C3C3C3HC3HC3HC3HHH/rB:s1;s1;s3;s3;s5;s5;s6;s6;s7;s7s9;s9;s11;s1;s14;s14;s15;s15;s16;s16;s17;s17;s19s21;s19;s21;s23;/rC:-1.0475,1.157,.4989;-1.8974,1.7641,.7992;.2063,1.6032,.749;.3437,2.5157,1.3234;1.3739,.8962,.2793;1.27,-.1149,-.7949;2.6087,.7801,.8519;.8563,.1858,-1.7566;2.5527,-.8228,-.7862;2.9654,1.3305,1.7152;3.3366,-.2828,.186;2.8379,-1.5939,-1.4906;4.3465,-.5862,.4358;-1.3402,-.1039,-.181;-.248,-1.1172,-.0924;-2.5396,-.2292,-.8137;-.3103,-2.4426,-.7279;.1289,-1.1891,.9311;-3.0915,-1.304,-1.5958;-3.1884,.6415,-.7394;-1.2557,-3.0113,-1.5031;.5622,-3.0535,-.5081;-2.5403,-2.4974,-1.9171;-4.086,-1.1077,-1.9888;-1.0413,-4.0233,-1.8396;-3.1328,-3.1656,-2.5359; 0.000000 1.086787 0.000000 1.354064 2.110443 0.000000 2.112168 2.421250 1.086997 0.000000 2.445242 3.424166 1.443505 2.184989 0.000000 2.943170 4.012989 2.542990 3.502166 1.478846 0.000000 3.692439 4.612579 2.541565 2.892188 1.366069 2.303288 0.000000 3.107270 4.075085 2.951207 3.895843 2.217531 1.089266 3.198205 0.000000 4.304962 5.386033 3.707849 4.525048 2.340958 1.465141 2.292614 2.199263 0.000000 4.196723 4.967283 2.936081 2.903704 2.187100 3.356216 1.084179 4.220445 3.326315 0.000000 4.625063 5.653393 3.697685 4.252400 2.291534 2.293744 1.450220 3.185148 1.360634 2.253692 0.000000 5.159647 6.240403 4.707726 5.570341 3.387726 2.264931 3.343060 2.676727 1.082624 4.341185 2.186032 0.000000 5.669069 6.681550 4.693969 5.141261 3.325490 3.346939 2.249483 4.193378 2.183392 2.686697 1.083716 2.646240 0.000000 1.462133 2.181895 2.484024 3.458464 2.928820 2.681343 4.176309 2.718601 4.004674 4.918408 4.694542 4.625057 5.740350 0.000000 2.482105 3.437615 2.883535 3.943705 2.612019 1.950000 3.556993 2.384801 2.900389 4.425451 3.690982 3.421294 4.655223 1.492464 0.000000 2.422989 2.643265 3.652299 4.518296 4.216203 3.811327 5.504325 3.548738 5.126865 6.255615 5.960874 5.589107 7.007691 1.361851 2.561300 0.000000 3.873726 4.748377 4.337787 5.405612 3.872817 2.814248 4.626246 3.054162 3.289984 5.561954 4.335897 3.348607 5.146538 2.613288 1.471208 3.142669 0.000000 2.659840 3.583904 2.799245 3.731718 2.514629 2.331293 3.167525 3.105376 2.993039 3.874116 3.415556 3.656130 4.289233 2.138361 1.093018 3.329648 2.125212 0.000000 3.823950 4.071268 4.982480 5.908701 5.319432 4.591033 6.544203 4.222603 5.722199 7.388441 6.748168 5.937355 7.743818 2.551297 3.221868 1.439315 3.128001 4.095026 0.000000 2.526415 2.300914 3.829363 4.499299 4.681552 4.522409 6.013115 4.195476 5.925080 6.660996 6.654793 6.471270 7.724225 2.069620 3.486745 1.088326 4.218406 4.140753 2.127868 0.000000 4.628833 5.340073 5.338771 6.410537 5.035886 3.907631 5.903737 3.840084 4.450530 6.857565 5.602405 4.332033 6.405124 3.194992 2.567704 3.140666 1.348370 3.341096 2.508631 4.202499 0.000000 4.618863 5.564901 4.836524 5.866768 4.108466 3.036247 4.553525 3.484069 3.002605 5.471596 3.981985 2.876562 4.615212 3.525107 2.139779 4.206130 1.087569 2.394852 4.194401 5.270048 2.072811 0.000000 4.628203 5.094279 5.609474 6.629437 5.626829 4.631791 6.702315 4.331512 5.479175 7.626182 6.623067 5.470155 7.524428 3.191104 3.238670 2.522369 2.527830 4.116849 1.353186 3.414589 1.444153 3.452510 0.000000 4.533270 4.561815 5.767868 6.612291 6.242633 5.576540 7.513494 5.114073 6.752785 8.329886 7.778540 6.958818 8.789712 3.437384 4.280996 2.131708 4.198562 5.128170 1.087274 2.329448 3.445323 5.252116 2.079845 0.000000 5.683675 6.417927 6.317758 7.394674 5.875709 4.659248 6.605946 4.617817 4.926353 7.573146 6.104068 4.590338 6.783738 4.266372 3.482414 4.206297 2.066062 4.132621 3.414267 5.251728 1.087839 2.298722 2.140455 4.218274 0.000000 5.678360 6.078720 6.684407 7.697910 6.688344 5.632272 7.746649 5.268069 6.393364 8.687626 7.587660 6.261956 8.451338 4.258310 4.299852 3.455514 3.428994 5.154156 2.085880 4.210022 2.148008 4.216322 1.086514 2.333017 2.365411 0.000000 1.4213439 0.5475074 0.4145891 -10.25308 -10.25232 -10.24952 -10.24834 -10.24829 -10.24659 -10.24575 -10.24479 -10.24184 -0.89633 -0.86403 -0.82640 -0.79328 -0.77689 -0.71936 -0.71540 -0.67413 -0.66419 -0.59975 -0.56164 -0.54557 -0.53492 -0.53326 -0.52585 -0.48700 -0.46259 -0.45181 -0.43851 -0.41316 -0.40437 -0.39783 -0.39302 -0.38551 -0.37341 -0.36574 -0.35502 -0.34770 -0.33397 -0.31819 -0.29384 -0.27295 -0.21809 -0.18375 -0.06896 -0.03372 0.01386 0.07223 0.09863 0.10787 0.12466 0.13837 0.13983 0.14713 0.15619 0.17136 0.17817 0.18564 0.19282 0.19983 0.20684 0.22205 0.23078 0.23361 0.24697 0.26584 0.27115 0.29026 0.34231 0.36877 0.36896 0.37973 0.39846 0.41128 0.43547 0.45906 0.47572 0.51687 0.53450 0.54170 0.56580 0.56584 0.57317 0.58027 0.59254 0.59485 0.60498 0.60974 0.61707 0.62532 0.63370 0.63880 0.64569 0.65379 0.65790 0.66395 0.67895 0.68565 0.69592 0.70269 0.71281 0.73280 0.75882 0.76400 0.77586 0.83508 0.85514 0.86241 0.86716 0.87401 0.87584 0.87678 0.88724 0.89951 0.90482 0.90906 0.91307 0.92225 0.93148 0.93732 0.96308 0.97314 0.99742 1.00530 1.02104 1.03444 1.05563 1.06413 1.09034 1.10386 1.12263 1.13997 1.17805 1.19693 1.20778 1.25427 1.26722 1.30632 1.32142 1.33786 1.36577 1.38427 1.40915 1.41638 1.44811 1.46127 1.47548 1.48738 1.52429 1.52669 1.54999 1.56359 1.58540 1.61269 1.65616 1.70099 1.70544 1.72446 1.76145 1.78436 1.82877 1.86965 1.88101 1.88720 1.90817 1.93214 1.94487 1.95568 1.96079 1.99235 2.00320 2.03497 2.04264 2.06400 2.07359 2.08646 2.09369 2.12942 2.13825 2.15358 2.19322 2.20362 2.23489 2.25411 2.27958 2.29395 2.31512 2.34663 2.35851 2.37925 2.42103 2.43816 2.45602 2.46915 2.51269 2.53891 2.58134 2.58539 2.59468 2.62853 2.63768 2.68022 2.71299 2.71700 2.75074 2.77896 2.79025 2.82257 2.85849 2.91870 2.96874 3.07825 3.13026 3.19476 3.25789 3.34450 4.09417 4.14038 4.15783 4.17816 4.18488 4.23565 4.27375 4.33080 4.38348 4.44902 4.55900 4.66525 4.68722 4.74059 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 C H C H C C C H C H C H H C C C C H C H C H C H H H -0.214681 0.170520 -0.174801 0.172822 0.077572 -0.284920 -0.188422 0.204311 -0.153865 0.165582 -0.181165 0.169581 0.166925 0.178607 -0.257511 -0.254203 -0.144505 0.208775 -0.157156 0.161009 -0.159986 0.172706 -0.174010 0.165701 0.165439 0.165676 -0.00000 -0.1219 -0.2696 0.1319 0.3240 -75.6789 -75.9936 -80.2791 -2.6236 3.7207 5.2267 1.6383 1.3236 -2.9619 -2.6236 3.7207 5.2267 14.2425 119.1479 104.1866 4.6900 41.6822 29.2117 6.0749 41.8664 26.9681 -2.0707 -1966.2043 -1158.4871 -596.5772 -279.0295 -175.4714 -246.9389 -246.6209 -254.4307 -306.8329 -546.7667 -419.6553 -271.7388 -63.0417 -62.1782 -63.0520 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 0 168.14979999999997 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2.525848 3.477175 1.447312 0.000000 3.681427 4.610852 2.523411 2.877811 1.410600 2.301429 0.000000 3.035731 3.969544 2.939786 3.923313 2.246291 1.081937 3.319699 0.000000 4.259542 5.332366 3.639625 4.462205 2.296878 1.409432 2.278790 2.212368 0.000000 4.145534 4.932865 2.895523 2.868601 2.220118 3.347910 1.083823 4.336987 3.324369 0.000000 4.573725 5.606002 3.635287 4.193393 2.284485 2.286027 1.404653 3.306206 1.403777 2.221684 0.000000 5.128598 6.196995 4.647766 5.511537 3.344537 2.221376 3.321844 2.665503 1.083310 4.333590 2.217628 0.000000 5.605288 6.627213 4.636030 5.094179 3.329230 3.331352 2.217737 4.316345 2.219625 2.673253 1.083092 2.671681 0.000000 1.438885 2.167386 2.467077 3.433390 2.916415 2.771072 4.120294 2.634381 3.967761 4.805566 4.614045 4.620134 5.624329 0.000000 2.449965 3.393631 2.880356 3.909740 2.703178 2.269551 3.549563 2.507371 3.047523 4.325294 3.699095 3.620537 4.599116 1.448809 0.000000 2.444555 2.669486 3.681250 4.555600 4.214935 3.866933 5.479541 3.395254 5.067323 6.189316 5.892738 5.544659 6.902656 1.400737 2.528385 0.000000 3.806075 4.672871 4.279161 5.313463 3.899899 3.098798 4.537835 3.201076 3.446374 5.367173 4.287914 3.626474 5.010835 2.568043 1.414688 3.114436 0.000000 2.578373 3.547844 2.603855 3.497042 2.341737 2.372459 2.854104 3.004828 2.908766 3.480518 3.137299 3.664342 3.965422 2.133690 1.084029 3.408901 2.105617 0.000000 3.796855 4.061193 4.953725 5.891493 5.258439 4.599008 6.447895 4.013159 5.607609 7.247956 6.612026 5.843987 7.557145 2.544090 3.150265 1.398251 3.101065 4.169767 0.000000 2.557011 2.344015 3.869972 4.562463 4.669223 4.529810 6.003216 4.006556 5.838414 6.625030 6.589806 6.387119 7.635506 2.097678 3.453052 1.087407 4.185677 4.205650 2.101382 0.000000 4.604597 5.316727 5.315661 6.371114 5.045701 4.087417 5.819388 3.860050 4.496002 6.691917 5.519079 4.456838 6.235064 3.192421 2.535175 3.123984 1.381177 3.414591 2.490847 4.186402 0.000000 4.541677 5.469767 4.772936 5.752483 4.177856 3.415411 4.480566 3.762517 3.329420 5.260134 4.000380 3.400643 4.522527 3.473096 2.105088 4.173949 1.086034 2.319128 4.163309 5.231199 2.096578 0.000000 4.621178 5.106276 5.590825 6.614413 5.586845 4.688574 6.594978 4.191586 5.393094 7.463437 6.480129 5.415349 7.308690 3.204901 3.181536 2.524300 2.514560 4.203296 1.385892 3.426415 1.402875 3.429900 0.000000 4.522371 4.574749 5.753122 6.620457 6.173820 5.545786 7.423366 4.859378 6.604912 8.207934 7.634647 6.815330 8.599112 3.440325 4.213657 2.096943 4.170730 5.216071 1.087736 2.305509 3.416492 5.219049 2.097436 0.000000 5.652063 6.388589 6.282112 7.338275 5.879067 4.840782 6.499465 4.667436 4.986823 7.376475 6.007469 4.750061 6.584558 4.258307 3.444727 4.192165 2.091618 4.187535 3.412583 5.239471 1.087864 2.319987 2.112654 4.205880 0.000000 5.666988 6.088487 6.659391 7.680422 6.634027 5.661513 7.628342 5.098744 6.285289 8.517865 7.430275 6.177649 8.217090 4.268059 4.246730 3.443617 3.434045 5.254081 2.110433 4.206801 2.123887 4.216109 1.085617 2.342016 2.357127 0.000000 1.3956209 0.5494663 0.4260984 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=416152851. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 75 vectors produced by pass 0 Test12= 1.10D-14 1.23D-09 XBig12= 1.17D-01 1.32D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.10D-14 1.23D-09 XBig12= 1.83D-02 3.11D-02. 75 vectors produced by pass 2 Test12= 1.10D-14 1.23D-09 XBig12= 1.84D-04 2.59D-03. 75 vectors produced by pass 3 Test12= 1.10D-14 1.23D-09 XBig12= 9.01D-07 8.66D-05. 75 vectors produced by pass 4 Test12= 1.10D-14 1.23D-09 XBig12= 1.35D-09 3.48D-06. 73 vectors produced by pass 5 Test12= 1.10D-14 1.23D-09 XBig12= 1.58D-12 1.22D-07. 7 vectors produced by pass 6 Test12= 1.10D-14 1.23D-09 XBig12= 1.88D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 455 with 81 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 6 1 6 1 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 1 6 1 6 1 1 1 -0.000009402 0.000008908 0.000005254 0.000004230 0.000027015 -0.000018492 0.000031327 -0.000027204 -0.000038974 0.000006326 -0.000020790 0.000048068 0.000247931 0.000041829 0.000206347 -0.034713894 -0.022550269 0.015748797 -0.000119315 0.000171961 -0.000027555 -0.000010079 -0.000001813 0.000011693 0.000548824 -0.000031240 0.000089340 -0.000003094 -0.000012131 0.000000313 -0.000163352 -0.000156145 -0.000142695 -0.000046826 -0.000012994 0.000039597 0.000026905 -0.000003462 -0.000010929 -0.000224737 0.000027185 -0.000161181 0.034437717 0.022577237 -0.015726259 -0.000002444 0.000020638 0.000075637 -0.000147514 -0.000097950 -0.000132370 0.000033044 0.000023539 -0.000027130 0.000038798 -0.000010341 -0.000007411 -0.000001598 -0.000004010 0.000020280 0.000044433 -0.000001478 0.000033546 0.000032519 0.000015310 0.000027623 -0.000016162 -0.000006512 0.000011266 0.000002294 0.000011191 -0.000022620 0.000001318 -0.000004041 0.000016267 0.000002752 0.000015566 -0.000018412 0.034713894 0.007075857 14 -540.452742393 PT7409.600S 2025-03-25T18:25:45.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 5 6 7 9 11 14 15 16 17 19 21 23 C C C C C C C C C C C C C C -0.044161 -0.001979 0.077572 -0.080609 -0.022840 0.015716 -0.014240 0.178607 -0.048737 -0.093194 0.028200 0.008545 0.005452 -0.008333 -0.00000 -10.26186 -10.26175 -10.26056 -10.24452 -10.23101 -10.22877 -10.22827 -10.22581 -10.22406 -0.89384 -0.87030 -0.83435 -0.80712 -0.78094 -0.71368 -0.70522 -0.68352 -0.67129 -0.60053 -0.56175 -0.54865 -0.54058 -0.53536 -0.52346 -0.49380 -0.46872 -0.45520 -0.44456 -0.41528 -0.40906 -0.39414 -0.38562 -0.37523 -0.37266 -0.36654 -0.36158 -0.35650 -0.34151 -0.32353 -0.29874 -0.26355 -0.20033 -0.17368 -0.08457 -0.06288 0.00919 0.08295 0.09546 0.11280 0.11908 0.12751 0.14120 0.14707 0.15599 0.15757 0.17991 0.19880 0.19928 0.20277 0.20962 0.21804 0.22881 0.24314 0.26228 0.27302 0.28596 0.29288 0.35344 0.36322 0.36911 0.38356 0.39011 0.40954 0.44302 0.46577 0.47728 0.51953 0.52390 0.54622 0.54867 0.56463 0.57093 0.57955 0.59640 0.60474 0.60824 0.61238 0.61469 0.62342 0.62888 0.63298 0.63824 0.64875 0.65385 0.66046 0.68028 0.68208 0.69475 0.70361 0.71551 0.73607 0.74952 0.77647 0.80546 0.84374 0.85218 0.86146 0.86216 0.86417 0.87186 0.88070 0.88571 0.88751 0.89489 0.89579 0.90686 0.92157 0.93545 0.94433 0.95584 0.97162 1.00081 1.01184 1.02477 1.03278 1.03609 1.06600 1.07471 1.09016 1.14134 1.15055 1.16614 1.17691 1.18681 1.24528 1.27427 1.29665 1.31495 1.33171 1.34765 1.38844 1.40701 1.41304 1.41960 1.44869 1.46881 1.48331 1.51979 1.52520 1.55217 1.55570 1.56408 1.59090 1.65700 1.67676 1.70197 1.71458 1.76875 1.77716 1.82070 1.84451 1.86488 1.89648 1.90671 1.91501 1.93532 1.94611 1.97028 2.00386 2.02301 2.04359 2.05510 2.06219 2.07409 2.08143 2.10332 2.11197 2.11963 2.16039 2.20344 2.21834 2.23514 2.25515 2.26405 2.28248 2.33042 2.33752 2.37466 2.38571 2.41510 2.42931 2.43612 2.46326 2.51958 2.54743 2.57339 2.59357 2.60884 2.62070 2.68069 2.69052 2.71183 2.72894 2.74237 2.75865 2.79423 2.83014 2.85996 2.92129 3.01381 3.08494 3.11412 3.21542 3.28927 3.32425 4.08307 4.14782 4.17215 4.18369 4.19982 4.24356 4.27755 4.33371 4.38284 4.43701 4.58381 4.65217 4.68464 4.73955 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 C H C H C C C H C H C H H C C C C H C H C H C H H H -0.242823 0.168959 -0.163628 0.172567 0.034469 -0.292073 -0.187908 0.183527 -0.158487 0.156484 -0.203542 0.157432 0.155352 0.179654 -0.201227 -0.240242 -0.167950 0.232069 -0.143400 0.172836 -0.140779 0.182586 -0.184289 0.177529 0.178510 0.174374 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 411.558 47.928 248.217 88.929 85.784 170.482 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2856 -1.3680 -0.1462 2.6678 -77.8128 -74.1552 -78.9466 -2.2822 5.8607 6.1993 -0.8413 2.8164 -1.9751 -2.2822 5.8607 6.1993 -7.3140 106.3100 101.8177 -0.8285 35.5868 23.9061 1.2915 39.0013 25.4679 -4.9093 -1955.7813 -1119.2910 -598.8915 -289.8968 -150.3274 -246.1397 -221.9426 -222.4644 -276.5535 -539.5791 -401.0050 -270.7763 -54.0060 -49.3764 -61.8154 0 -540.4527424 2.572E-9 4.435E-5 -0.6254753,2.0938927,-1.4684174,-1.696736,4.3572799,4.6090438 C01 [X(C14H12)] -0.8992419 -0.5382205 -0.0575029 0.000023724 0.000027016 -0.000039127 0.000013376 -0.000005340 0.000049369 -0.000041986 0.000080018 -0.000029544 -0.000018941 0.000025168 -0.000025206 0.000056233 -0.000161360 0.000080318 -0.000044519 0.000081589 0.000032143 -0.000034588 0.000067638 0.000000139 0.000018181 0.000041525 -0.000020798 0.000019044 -0.000028903 0.000007249 -0.000003642 -0.000003900 0.000003572 -0.000036323 -0.000009078 -0.000068209 -0.000009671 -0.000016689 0.000011954 -0.000000259 -0.000000263 0.000000093 -0.000025499 0.000066093 -0.000058028 0.000091052 -0.000140784 0.000043867 0.000041506 -0.000009696 0.000072307 -0.000092122 -0.000000909 -0.000000130 0.000005623 -0.000017689 -0.000009317 0.000012029 -0.000064547 -0.000080743 0.000003360 0.000002944 -0.000007453 0.000052324 -0.000012064 0.000009846 0.000003986 0.000007683 -0.000004020 -0.000029832 0.000072555 0.000032597 -0.000002427 -0.000002079 0.000005246 0.000003875 0.000004197 -0.000012025 -0.000004501 -0.000003127 0.000005899 168.14979999999997 AuxInfo=1/0/N:21,23,17,19,9,11,15,16,6,7,1,3,14,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26nC3HC3HC3C3C3HC3HC3HHC3C3C3C3HC3HC3HC3HHH/rB:s1;s1;s3;s3;s5;s5;s6;s6;s7;s7s9;s9;s11;s1;s14;s14;s15;s15;s16;s16;s17;s17;s19s21;s19;s21;s23;/rC:-1.0412,1.1397,.5116;-1.888,1.7576,.7984;.2365,1.5725,.7663;.3773,2.4225,1.4323;1.3767,.9447,.2007;1.3225,.0854,-.9626;2.5946,.6792,.861;.6863,.2526,-1.8217;2.5196,-.6582,-.9825;2.8944,1.1006,1.8135;3.278,-.3207,.1495;2.8287,-1.3326,-1.7719;4.2373,-.7442,.4206;-1.321,-.1051,-.1537;-.3246,-1.146,-.0027;-2.5289,-.2423,-.8496;-.3757,-2.4664,-.508;.3076,-1.0284,.8699;-3.0136,-1.2907,-1.6375;-3.1714,.6341,-.8094;-1.2666,-3.0486,-1.3883;.4241,-3.1079,-.15;-2.4517,-2.5244,-1.9258;-3.9741,-1.0933,-2.1083;-1.0456,-4.0786,-1.6599;-3.0112,-3.1723,-2.5933; Gaussian 16 GINC-CAMPUS-015-086 WILLIAM ts1-c3 cation [4+5] mpw ES64L-G16RevA.03 RmPW1PW91 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31G(d) 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 0 168.14979999999997 AuxInfo=1/0/N:21,23,17,19,9,11,15,16,6,7,1,3,14,5/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26nC3HC3HC3C3C3HC3HC3HHC3C3C3C3HC3HC3HC3HHH/rB:s1;s1;s3;s3;s5;s5;s6;s6;s7;s7s9;s9;s11;s1;s14;s14;s15;s15;s16;s16;s17;s17;s19s21;s19;s21;s23;/rC:-1.0412,1.1397,.5116;-1.888,1.7576,.7984;.2365,1.5725,.7663;.3773,2.4225,1.4323;1.3767,.9447,.2007;1.3225,.0854,-.9626;2.5946,.6792,.861;.6863,.2526,-1.8217;2.5196,-.6582,-.9825;2.8944,1.1006,1.8135;3.278,-.3207,.1495;2.8287,-1.3326,-1.7719;4.2373,-.7442,.4206;-1.321,-.1051,-.1537;-.3246,-1.146,-.0027;-2.5289,-.2423,-.8496;-.3757,-2.4664,-.508;.3076,-1.0284,.8699;-3.0136,-1.2907,-1.6375;-3.1714,.6341,-.8094;-1.2666,-3.0486,-1.3883;.4241,-3.1079,-.15;-2.4517,-2.5244,-1.9258;-3.9741,-1.0933,-2.1083;-1.0456,-4.0786,-1.6599;-3.0112,-3.1723,-2.5933; ts1-c3 cation [4+5] mpw 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 1 1 1 3 3 5 5 6 6 7 7 9 9 11 14 14 15 15 16 16 17 17 19 19 21 21 23 2 3 14 4 5 6 7 8 9 10 11 11 12 13 15 16 17 18 19 20 21 22 23 24 23 25 26 1.0868 1.3728 1.4389 1.089 1.4192 1.4473 1.4106 1.0819 1.4094 1.0838 1.4047 1.4038 1.0833 1.0831 1.4488 1.4007 1.4147 1.084 1.3983 1.0874 1.3812 1.086 1.3859 1.0877 1.4029 1.0879 1.0856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 3 3 6 5 5 8 5 5 10 6 6 11 7 7 9 1 1 15 14 14 17 14 14 19 15 15 21 16 16 23 17 17 23 19 19 21 1 1 1 3 3 3 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 23 23 23 3 14 14 4 5 5 6 7 7 8 9 9 10 11 11 11 12 12 9 13 13 15 16 16 17 18 18 19 20 20 21 22 22 23 24 24 23 25 25 21 26 26 119.7965 117.5396 122.6521 118.6783 122.3003 119.0196 123.5637 126.1843 107.2683 124.6478 107.0238 124.7292 125.2439 108.4788 125.9645 108.7022 125.5266 125.6747 108.4679 125.6225 125.8998 116.0791 118.8235 125.0618 127.4825 114.0172 114.1975 130.7164 114.3438 114.8564 130.1186 114.0157 115.8599 130.0979 114.4474 115.4452 129.1627 115.2901 115.4535 126.548 116.756 116.6087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 14 14 2 2 3 3 1 1 4 4 3 3 7 7 3 3 6 6 5 5 8 8 5 5 10 10 6 6 12 12 1 1 16 16 1 1 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 24 24 17 17 25 25 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 3 3 3 3 14 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 4 5 4 5 15 16 15 16 6 7 6 7 8 9 8 9 10 11 10 11 11 12 11 12 9 13 9 13 7 13 7 13 17 18 17 18 19 20 19 20 21 22 21 22 23 24 23 24 23 25 23 25 21 26 21 26 19 26 19 26 12.6236 -167.8726 -168.6576 10.8463 -153.6358 24.3049 27.6181 -154.4412 18.8363 -139.0887 -161.6614 40.4136 38.2173 -162.4182 -160.3035 -0.9391 -13.6272 160.2568 -174.4833 -0.5993 2.1317 -174.4557 161.4749 -15.1125 1.9302 -179.1535 175.7586 -5.3251 -2.537 178.5505 174.044 -4.8684 177.5294 22.4111 -0.2664 -155.3847 175.6937 -0.7638 -6.5661 176.9764 9.0536 -171.8761 164.1344 -16.7952 2.2882 -176.5253 178.7311 -0.0823 -7.0764 176.6434 173.8672 -2.413 5.1377 -178.3952 -176.0585 0.4086 -2.481 -178.9526 173.7942 -2.6775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.22944 0.00846 0.00898 0.01090 0.01281 0.01336 0.01378 0.01550 0.01601 0.01810 0.01972 0.02041 0.02186 0.02286 0.02299 0.02405 0.02705 0.02749 0.03579 0.04314 0.04367 0.05176 0.06333 0.09411 0.09894 0.10842 0.11030 0.11548 0.12212 0.12400 0.12518 0.12861 0.13189 0.13617 0.14051 0.15571 0.16157 0.16606 0.17268 0.18346 0.19446 0.21329 0.22607 0.24975 0.29482 0.31450 0.33315 0.35232 0.35883 0.36034 0.36109 0.36187 0.36436 0.36510 0.36639 0.36768 0.37233 0.37494 0.37592 0.37805 0.38497 0.40292 0.40550 0.41047 0.44886 0.45988 0.47795 0.49219 0.49857 0.52207 0.53553 0.80386 R17 A3 D4 A5 R16 1 -0.24046 0.22894 0.22452 0.22046 0.21123 R25 D34 R19 R12 R9 Angle between quadratic step and forces= 64.99 degrees. 1 2 3 0.00099577 0.00000117 0.00000000 0.00000044 0.00000012 0.00000012 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 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 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 2.05374 2.59422 2.71910 2.05785 2.68185 2.73502 2.66565 2.04456 2.66344 2.04813 2.65441 2.65275 2.04716 2.04675 2.73785 2.64701 2.67337 2.04852 2.64231 2.05490 2.61005 2.05231 2.61896 2.05552 2.65105 2.05576 2.05152 2.09084 2.05145 2.14068 2.07133 2.13454 2.07728 2.15659 2.20233 1.87219 2.17551 1.86792 2.17694 2.18592 1.89331 2.19850 1.89721 2.19085 2.19344 1.89312 2.19253 2.19737 2.02596 2.07386 2.18274 2.22499 1.98998 1.99312 2.28143 1.99568 2.00462 2.27100 1.98995 2.02214 2.27064 1.99748 2.01490 2.25431 2.01219 2.01504 2.20868 2.03778 2.03521 0.22032 -2.92993 -2.94363 0.18930 -2.68145 0.42420 0.48203 -2.69551 0.32876 -2.42756 -2.82152 0.70535 0.66702 -2.83473 -2.79782 -0.01639 -0.23784 2.79701 -3.04531 -0.01046 0.03720 -3.04483 2.81827 -0.26376 0.03369 -3.12682 3.06757 -0.09294 -0.04428 3.11629 3.03764 -0.08497 3.09847 0.39115 -0.00465 -2.71197 3.06643 -0.01333 -0.11460 3.08882 0.15801 -2.99980 2.86469 -0.29313 0.03994 -3.08095 3.11945 -0.00144 -0.12351 3.08301 3.03456 -0.04211 0.08967 -3.11358 -3.07280 0.00713 -0.04330 -3.12331 3.03328 -0.04673 -0.00000 -0.00007 0.00008 0.00000 -0.00004 -0.00007 -0.00007 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00000 -0.00000 0.00015 -0.00003 -0.00001 -0.00001 0.00004 -0.00000 -0.00004 -0.00000 -0.00007 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00006 -0.00017 0.00010 -0.00013 0.00009 0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00011 -0.00006 -0.00005 -0.00003 0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00004 0.00003 0.00003 0.00002 0.00006 0.00004 0.00006 0.00003 -0.00001 -0.00001 0.00003 0.00003 -0.00001 -0.00003 -0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00011 0.00012 -0.00000 0.00010 -0.00027 -0.00015 0.00004 -0.00002 -0.00001 0.00012 -0.00004 -0.00001 0.00001 0.00017 0.00002 -0.00016 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00008 -0.00001 -0.00007 -0.00001 0.00001 -0.00020 -0.00007 0.00028 -0.00002 -0.00052 0.00054 -0.00059 0.00081 0.00016 -0.00023 0.00008 0.00023 0.00014 -0.00021 0.00002 -0.00017 0.00012 0.00007 0.00015 -0.00011 -0.00004 0.00060 -0.00033 -0.00027 -0.00005 0.00032 0.00008 0.00016 -0.00007 -0.00014 0.00018 -0.00014 -0.00006 -0.00003 -0.00001 0.00005 -0.00015 0.00010 0.00006 0.00000 -0.00000 -0.00000 -0.00129 -0.00141 -0.00050 -0.00062 0.00068 0.00053 -0.00009 -0.00024 0.00240 0.00103 0.00227 0.00091 -0.00104 -0.00076 0.00028 0.00055 0.00103 0.00052 0.00001 -0.00050 -0.00041 -0.00075 -0.00025 -0.00059 0.00026 0.00046 -0.00025 -0.00005 0.00010 -0.00010 0.00044 0.00024 0.00040 -0.00059 0.00056 -0.00043 -0.00106 -0.00007 -0.00120 -0.00021 0.00066 -0.00032 0.00170 0.00072 0.00072 0.00049 -0.00027 -0.00050 -0.00108 -0.00105 -0.00008 -0.00006 -0.00008 -0.00005 0.00015 0.00018 0.00043 0.00040 0.00041 0.00038 0.00001 -0.00011 0.00012 -0.00000 0.00010 -0.00027 -0.00015 0.00004 -0.00002 -0.00001 0.00012 -0.00004 -0.00001 0.00001 0.00017 0.00002 -0.00016 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00008 -0.00001 -0.00007 -0.00001 0.00001 -0.00020 -0.00007 0.00028 -0.00002 -0.00052 0.00054 -0.00059 0.00081 0.00016 -0.00023 0.00008 0.00023 0.00014 -0.00021 0.00002 -0.00017 0.00012 0.00007 0.00015 -0.00011 -0.00004 0.00060 -0.00033 -0.00027 -0.00005 0.00032 0.00008 0.00016 -0.00007 -0.00014 0.00018 -0.00014 -0.00006 -0.00004 -0.00001 0.00005 -0.00015 0.00010 0.00006 0.00000 -0.00000 -0.00000 -0.00129 -0.00141 -0.00050 -0.00062 0.00068 0.00053 -0.00009 -0.00024 0.00240 0.00103 0.00227 0.00091 -0.00103 -0.00076 0.00028 0.00056 0.00103 0.00052 0.00001 -0.00050 -0.00041 -0.00075 -0.00025 -0.00059 0.00026 0.00046 -0.00025 -0.00005 0.00010 -0.00010 0.00044 0.00024 0.00040 -0.00059 0.00056 -0.00043 -0.00106 -0.00007 -0.00120 -0.00021 0.00066 -0.00032 0.00170 0.00072 0.00072 0.00049 -0.00027 -0.00050 -0.00108 -0.00105 -0.00008 -0.00006 -0.00008 -0.00005 0.00015 0.00018 0.00043 0.00040 0.00041 0.00038 2.05375 2.59411 2.71922 2.05784 2.68194 2.73476 2.66550 2.04460 2.66342 2.04812 2.65453 2.65271 2.04715 2.04676 2.73802 2.64703 2.67322 2.04850 2.64233 2.05491 2.61007 2.05231 2.61888 2.05552 2.65098 2.05575 2.05153 2.09064 2.05139 2.14097 2.07130 2.13403 2.07782 2.15600 2.20314 1.87234 2.17528 1.86800 2.17716 2.18606 1.89310 2.19852 1.89704 2.19098 2.19351 1.89327 2.19242 2.19733 2.02656 2.07353 2.18247 2.22494 1.99029 1.99320 2.28159 1.99561 2.00448 2.27118 1.98981 2.02208 2.27060 1.99747 2.01495 2.25416 2.01229 2.01510 2.20868 2.03777 2.03520 0.21903 -2.93134 -2.94413 0.18868 -2.68077 0.42473 0.48193 -2.69575 0.33116 -2.42652 -2.81925 0.70626 0.66598 -2.83549 -2.79755 -0.01583 -0.23681 2.79752 -3.04530 -0.01096 0.03680 -3.04557 2.81802 -0.26435 0.03395 -3.12636 3.06732 -0.09299 -0.04418 3.11620 3.03808 -0.08473 3.09888 0.39056 -0.00409 -2.71241 3.06537 -0.01340 -0.11580 3.08861 0.15867 -3.00013 2.86639 -0.29241 0.04066 -3.08046 3.11918 -0.00194 -0.12458 3.08196 3.03447 -0.04217 0.08959 -3.11363 -3.07265 0.00732 -0.04287 -3.12291 3.03369 -0.04635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000037 0.004697 0.000996 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.543907e-07 6-31G(d) (6D, 7F) 26 26 26 1.00e+00 60 F 0.000000 1.086793 0.000000 1.372801 2.132713 0.000000 2.122554 2.444393 1.088965 0.000000 2.445555 3.416997 1.419171 2.167785 0.000000 2.978525 4.025450 2.525848 3.477175 1.447312 0.000000 3.681427 4.610852 2.523411 2.877811 1.410600 2.301429 0.000000 3.035731 3.969544 2.939786 3.923313 2.246291 1.081937 3.319699 0.000000 4.259542 5.332366 3.639625 4.462205 2.296878 1.409432 2.278790 2.212368 0.000000 4.145534 4.932865 2.895523 2.868601 2.220118 3.347910 1.083823 4.336987 3.324369 0.000000 4.573725 5.606002 3.635287 4.193393 2.284485 2.286027 1.404653 3.306206 1.403777 2.221684 0.000000 5.128598 6.196995 4.647766 5.511537 3.344537 2.221376 3.321844 2.665503 1.083310 4.333590 2.217628 0.000000 5.605288 6.627213 4.636030 5.094179 3.329230 3.331352 2.217737 4.316345 2.219625 2.673253 1.083092 2.671681 0.000000 1.438885 2.167386 2.467077 3.433390 2.916415 2.771072 4.120294 2.634381 3.967761 4.805566 4.614045 4.620134 5.624329 0.000000 2.449965 3.393631 2.880356 3.909740 2.703178 2.269551 3.549563 2.507371 3.047523 4.325294 3.699095 3.620537 4.599116 1.448809 0.000000 2.444555 2.669486 3.681250 4.555600 4.214935 3.866933 5.479541 3.395254 5.067323 6.189316 5.892738 5.544659 6.902656 1.400737 2.528385 0.000000 3.806075 4.672871 4.279161 5.313463 3.899899 3.098798 4.537835 3.201076 3.446374 5.367173 4.287914 3.626474 5.010835 2.568043 1.414688 3.114436 0.000000 2.578373 3.547844 2.603855 3.497042 2.341737 2.372459 2.854104 3.004828 2.908766 3.480518 3.137299 3.664342 3.965422 2.133690 1.084029 3.408901 2.105617 0.000000 3.796855 4.061193 4.953725 5.891493 5.258439 4.599008 6.447895 4.013159 5.607609 7.247956 6.612026 5.843987 7.557145 2.544090 3.150265 1.398251 3.101065 4.169767 0.000000 2.557011 2.344015 3.869972 4.562463 4.669223 4.529810 6.003216 4.006556 5.838414 6.625030 6.589806 6.387119 7.635506 2.097678 3.453052 1.087407 4.185677 4.205650 2.101382 0.000000 4.604597 5.316727 5.315661 6.371114 5.045701 4.087417 5.819388 3.860050 4.496002 6.691917 5.519079 4.456838 6.235064 3.192421 2.535175 3.123984 1.381177 3.414591 2.490847 4.186402 0.000000 4.541677 5.469767 4.772936 5.752483 4.177856 3.415411 4.480566 3.762517 3.329420 5.260134 4.000380 3.400643 4.522527 3.473096 2.105088 4.173949 1.086034 2.319128 4.163309 5.231199 2.096578 0.000000 4.621178 5.106276 5.590825 6.614413 5.586845 4.688574 6.594978 4.191586 5.393094 7.463437 6.480129 5.415349 7.308690 3.204901 3.181536 2.524300 2.514560 4.203296 1.385892 3.426415 1.402875 3.429900 0.000000 4.522371 4.574749 5.753122 6.620457 6.173820 5.545786 7.423366 4.859378 6.604912 8.207934 7.634647 6.815330 8.599112 3.440325 4.213657 2.096943 4.170730 5.216071 1.087736 2.305509 3.416492 5.219049 2.097436 0.000000 5.652063 6.388589 6.282112 7.338275 5.879067 4.840782 6.499465 4.667436 4.986823 7.376475 6.007469 4.750061 6.584558 4.258307 3.444727 4.192165 2.091618 4.187535 3.412583 5.239471 1.087864 2.319987 2.112654 4.205880 0.000000 5.666988 6.088487 6.659391 7.680422 6.634027 5.661513 7.628342 5.098744 6.285289 8.517865 7.430275 6.177649 8.217090 4.268059 4.246730 3.443617 3.434045 5.254081 2.110433 4.206801 2.123887 4.216109 1.085617 2.342016 2.357127 0.000000 1.3956209 0.5494663 0.4260984 1 -540.452742393 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=416152844. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.10D-14 1.23D-09 XBig12= 1.05D+03 2.19D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.10D-14 1.23D-09 XBig12= 1.42D+02 1.45D+00. 78 vectors produced by pass 2 Test12= 1.10D-14 1.23D-09 XBig12= 1.34D+00 1.04D-01. 78 vectors produced by pass 3 Test12= 1.10D-14 1.23D-09 XBig12= 3.36D-03 6.18D-03. 78 vectors produced by pass 4 Test12= 1.10D-14 1.23D-09 XBig12= 6.05D-06 2.03D-04. 74 vectors produced by pass 5 Test12= 1.10D-14 1.23D-09 XBig12= 7.94D-09 8.27D-06. 9 vectors produced by pass 6 Test12= 1.10D-14 1.23D-09 XBig12= 8.03D-12 2.82D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.23D-09 XBig12= 8.82D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 476 with 81 vectors. Isotropic polarizability for W= 0.000000 180.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2304.700S 2025-03-25T18:26:49.000 -10.26186 -10.26175 -10.26056 -10.24452 -10.23101 -10.22877 -10.22827 -10.22581 -10.22406 -0.89384 -0.87030 -0.83435 -0.80712 -0.78094 -0.71368 -0.70522 -0.68352 -0.67129 -0.60053 -0.56175 -0.54865 -0.54058 -0.53536 -0.52346 -0.49380 -0.46872 -0.45520 -0.44456 -0.41528 -0.40906 -0.39414 -0.38562 -0.37523 -0.37266 -0.36654 -0.36158 -0.35650 -0.34151 -0.32353 -0.29874 -0.26355 -0.20033 -0.17368 -0.08457 -0.06288 0.00919 0.08295 0.09546 0.11280 0.11908 0.12751 0.14120 0.14707 0.15599 0.15757 0.17991 0.19880 0.19928 0.20277 0.20962 0.21804 0.22881 0.24314 0.26228 0.27302 0.28596 0.29288 0.35344 0.36322 0.36911 0.38356 0.39011 0.40954 0.44302 0.46577 0.47728 0.51953 0.52390 0.54622 0.54867 0.56463 0.57093 0.57955 0.59640 0.60474 0.60824 0.61238 0.61469 0.62342 0.62888 0.63298 0.63824 0.64875 0.65385 0.66046 0.68028 0.68208 0.69475 0.70361 0.71551 0.73607 0.74952 0.77647 0.80546 0.84374 0.85218 0.86146 0.86216 0.86417 0.87186 0.88070 0.88571 0.88751 0.89489 0.89579 0.90686 0.92157 0.93545 0.94433 0.95584 0.97162 1.00081 1.01184 1.02477 1.03278 1.03609 1.06600 1.07471 1.09016 1.14134 1.15055 1.16614 1.17691 1.18681 1.24528 1.27427 1.29665 1.31495 1.33171 1.34765 1.38844 1.40701 1.41304 1.41960 1.44869 1.46881 1.48331 1.51979 1.52520 1.55217 1.55570 1.56408 1.59090 1.65700 1.67676 1.70197 1.71458 1.76875 1.77716 1.82070 1.84451 1.86488 1.89648 1.90671 1.91501 1.93532 1.94611 1.97028 2.00386 2.02301 2.04359 2.05510 2.06219 2.07409 2.08143 2.10332 2.11197 2.11963 2.16039 2.20344 2.21834 2.23514 2.25515 2.26405 2.28248 2.33042 2.33752 2.37466 2.38571 2.41510 2.42931 2.43612 2.46326 2.51958 2.54743 2.57339 2.59357 2.60884 2.62070 2.68069 2.69052 2.71183 2.72894 2.74237 2.75865 2.79423 2.83014 2.85996 2.92129 3.01381 3.08494 3.11412 3.21542 3.28927 3.32425 4.08307 4.14782 4.17215 4.18369 4.19982 4.24356 4.27755 4.33371 4.38284 4.43701 4.58381 4.65217 4.68464 4.73955 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 C H C H C C C H C H C H H C C C C H C H C H C H H H -0.242823 0.168959 -0.163628 0.172567 0.034468 -0.292073 -0.187908 0.183527 -0.158486 0.156484 -0.203542 0.157432 0.155352 0.179654 -0.201227 -0.240242 -0.167950 0.232069 -0.143400 0.172836 -0.140779 0.182586 -0.184290 0.177529 0.178510 0.174374 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 5 6 7 9 11 14 15 16 17 19 21 23 C C C C C C C C C C C C C C -0.073864 0.008939 0.034468 -0.108546 -0.031424 -0.001054 -0.048190 0.179654 0.030842 -0.067406 0.014636 0.034129 0.037731 -0.009916 0.00000 262.167 37.357 168.830 51.032 54.435 109.538 610.164 126.266 341.482 125.487 123.111 198.730 -596.9728 -5.7038 0.0001 0.0005 0.0005 2.2410 5.9393 78.5258 89.4460 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 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