Gaussian 16 GINC-EXP-1-47 CLIN7 TS 5-6 ES64L-G16RevC.01 1-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 40 40 57 57 350 (6D, 7F) 6-31G(d,p) 114 114 114 C1[X(C15H25)] C1[X(C15H25)] C1[X(C15H25)] RmPW1PW91 6-31G(d,p) FTS # opt=(calcfc,ts,noeigen,maxstep=5,notrust) freq=noraman mpw1pw91/6-31g(d,p) 180.16049999999996 1 1 AuxInfo=1/0/N:1;2;3;4;5;6;13;16;19;21;25;29;30;31;35;7;8;9;10;11;12;14;15;17;18;20;22;23;24;26;27;28;32;33;34;36;37;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0H0C0H0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0C0C0H0H0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8948,1.2492,-.269;3.1202,-.0775,-.9786;2.6131,-1.221,-.1155;1.1108,-1.1347,.2047;.6763,.2921,.5539;1.5186,1.4094,.3112;2.8031,-2.1833,-.5984;2.6113,-.0655,-1.947;4.184,-.1999,-1.1911;3.6267,1.409,.5338;3.0354,2.1028,-.9419;3.1789,-1.2383,.825;.2593,-1.5356,-1.0299;.5905,-.9541,-1.8977;.4821,-2.5834,-1.2537;-.7899,.466,.8592;-1.0837,-.1928,1.6781;-1.0419,1.4849,1.1497;-1.5831,.0921,-.4258;-1.2382,.7655,-1.2219;.8264,-2.0848,1.3801;1.1953,-3.0811,1.1255;1.3488,-1.766,2.2874;-.233,-2.1818,1.6164;1.0953,2.8187,.5825;.3452,2.9202,1.3644;1.9593,3.438,.8276;.663,3.2125,-.345;-1.2432,-1.3417,-.8434;-3.0636,.3457,-.2314;-3.8133,-.5188,.7433;-4.8479,-.1875,.8367;-3.8308,-1.5658,.4249;-3.3712,-.4976,1.7454;-3.6661,1.3134,-.9252;-3.1279,1.9276,-1.6404;-4.7254,1.5165,-.8124;-1.7572,-1.5739,-1.7801;-1.6269,-2.0483,-.1012;1.3899,.6797,1.5049; g16 Output=/home/clin7/P02/QM/sesqui/5–6/CL_P02_sesqui_5-6.log nprocshared=32 mem=64GB chk=sesqui_5-6.chk # opt=(calcfc,ts,noeigen,maxstep=5,notrust) freq=noraman mpw1pw91/6-31 1/5=1,8=5,9=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=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=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=5,9=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=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//1,2,3,16 1/5=1,8=5,9=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 TS 5-6 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 13 13 13 16 16 16 19 19 19 21 21 21 25 25 25 29 29 30 30 31 31 31 35 35 2 6 10 11 3 8 9 4 7 12 5 13 21 6 16 40 25 14 15 29 17 18 19 20 29 30 22 23 24 26 27 28 38 39 31 35 32 33 34 36 37 1.5213 1.5021 1.0981 1.096 1.5198 1.0941 1.0917 1.5384 1.0933 1.0977 1.5318 1.5525 1.5379 1.4202 1.5077 1.2506 1.4963 1.0959 1.0943 1.5264 1.0913 1.0891 1.5556 1.0983 1.5316 1.5146 1.0925 1.0944 1.0898 1.0882 1.091 1.0965 1.0934 1.0942 1.5032 1.3344 1.0903 1.0946 1.0955 1.0856 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 6 6 10 1 1 1 3 3 8 2 2 2 4 4 7 3 3 3 5 5 13 4 4 4 6 6 16 1 1 5 4 4 4 14 14 15 5 5 5 17 17 18 16 16 16 20 20 29 4 4 4 22 22 23 6 6 6 26 26 27 13 13 13 19 19 38 19 19 31 30 30 30 32 32 33 30 30 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 6 10 11 10 11 11 3 8 9 8 9 9 4 7 12 7 12 12 5 13 21 13 21 21 6 16 40 16 40 40 5 25 25 14 15 29 15 29 29 17 18 19 18 19 19 20 29 30 29 30 30 22 23 24 23 24 24 26 27 28 27 28 28 19 38 39 38 39 39 31 35 35 32 33 34 33 34 34 36 37 37 114.1381 111.6666 111.9542 108.2271 105.7596 104.4721 109.9882 109.5362 109.4474 110.8424 110.5672 106.388 113.6893 110.6947 109.0521 108.1213 109.019 105.967 112.1322 110.8271 107.7568 105.4421 110.4125 110.2917 121.7085 115.4355 107.4676 121.3737 63.1032 111.4217 121.7012 115.4474 122.8383 109.0856 107.3582 114.1991 106.5352 109.0714 110.3039 110.1241 112.7679 107.5072 107.5981 109.7222 109.1021 106.9345 109.7019 110.6166 107.8585 107.2927 114.123 108.8323 111.4266 113.6077 107.3222 107.3139 108.0769 114.4021 110.5729 107.245 109.3585 107.6044 107.3645 111.7588 109.3396 110.2463 109.1503 109.9792 106.2038 118.3247 119.7404 121.9339 110.74 111.6838 112.3789 107.4799 107.3851 106.9162 121.9362 121.5196 116.5385 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 6 6 6 10 10 10 11 11 11 2 2 10 10 11 11 1 1 1 8 8 8 9 9 9 2 2 2 7 7 7 12 12 12 3 3 3 13 13 13 21 21 21 3 3 3 5 5 5 21 21 21 3 3 3 5 5 5 13 13 13 4 4 16 16 40 40 4 4 4 6 6 6 40 40 40 1 1 1 5 5 5 4 4 4 14 14 14 15 15 15 5 5 5 17 17 17 18 18 18 16 16 16 20 20 20 30 30 30 16 16 20 20 29 29 19 19 19 35 35 35 19 19 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 30 30 30 30 30 30 30 30 30 30 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 19 19 19 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 3 8 9 3 8 9 3 8 9 5 25 5 25 5 25 4 7 12 4 7 12 4 7 12 5 13 21 5 13 21 5 13 21 6 16 40 6 16 40 6 16 40 14 15 29 14 15 29 14 15 29 22 23 24 22 23 24 22 23 24 1 25 1 25 1 25 17 18 19 17 18 19 17 18 19 26 27 28 26 27 28 19 38 39 19 38 39 19 38 39 20 29 30 20 29 30 20 29 30 13 38 39 13 38 39 13 38 39 31 35 31 35 31 35 32 33 34 32 33 34 36 37 36 37 -47.0286 75.0308 -168.6883 76.1217 -161.8189 -45.5379 -167.13 -45.0706 71.2104 19.1588 -159.5589 -105.8374 75.4449 142.6737 -36.044 60.1729 -177.9014 -61.6982 -61.1078 60.8178 177.0211 -178.8374 -56.9118 59.2915 -42.2313 75.3015 -163.9398 -165.5729 -48.0401 72.7186 79.6582 -162.809 -42.0502 12.7574 179.0406 -55.9549 -107.9434 58.3398 -176.6557 132.933 -60.7838 64.2207 -51.79 63.2771 -174.1036 69.7613 -175.1716 -52.5523 -171.0348 -55.9676 66.6516 -54.1522 63.9979 -173.6387 -176.9223 -58.7722 63.5912 66.9417 -174.9082 -52.5447 -1.5707 177.0512 -167.0453 11.5766 93.1465 -88.2316 56.9306 177.1289 -62.5706 -136.7361 -16.5378 103.7626 -66.0014 54.197 174.4974 -154.3778 -30.3866 86.3758 26.9206 150.9118 -92.3257 54.7511 175.71 -67.8875 -67.5702 53.3886 169.7911 175.7505 -63.2906 53.1119 -59.0646 57.649 -175.5863 -178.8219 -62.1083 64.6564 63.5295 -179.7569 -52.9922 -55.4892 -176.5579 67.3018 60.6419 -60.4269 -176.5672 179.7502 58.6815 -57.4588 -67.8892 112.4746 175.8112 -3.8251 56.3831 -123.2532 176.1478 -64.1027 56.053 -4.2244 115.5252 -124.3191 0.5896 179.685 -179.0331 0.0623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 350 A 350 A 595 350 1088.7728658859 40 1.00e+00 60 F Berny optimization. saddle point Step number 2 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00635 0.00082 0.00184 0.00251 0.00268 0.00306 0.00429 0.00489 0.00538 0.00582 0.01555 0.01749 0.01800 0.01898 0.02623 0.03051 0.03072 0.03268 0.03661 0.03833 0.03879 0.03921 0.03929 0.03995 0.04058 0.04110 0.04264 0.04371 0.04485 0.04661 0.04741 0.04924 0.05026 0.05307 0.05551 0.05600 0.05746 0.05757 0.05894 0.06103 0.06314 0.06474 0.06533 0.07118 0.07310 0.07371 0.07724 0.08067 0.08374 0.09455 0.09716 0.10536 0.10770 0.11520 0.12271 0.12305 0.12426 0.12628 0.13000 0.13787 0.14346 0.14561 0.14786 0.15021 0.15303 0.15955 0.17445 0.17830 0.18730 0.18814 0.19082 0.21021 0.21762 0.22278 0.22722 0.23533 0.25353 0.26289 0.26564 0.27068 0.28017 0.29145 0.29548 0.30489 0.31511 0.32693 0.32800 0.32918 0.33472 0.33670 0.33841 0.33896 0.33989 0.34290 0.34336 0.34385 0.34398 0.34432 0.34480 0.34687 0.34790 0.34910 0.35012 0.35101 0.35211 0.35420 0.35549 0.35683 0.35833 0.36292 0.36754 0.37095 0.47376 0.64772 2.596013682e-14 0.00000000e+00 Linear search 1 2 0.00000301 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 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 A74 A75 A76 A77 A78 A79 A80 A81 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.87475 2.83856 2.07504 2.07112 2.87202 2.06748 2.06310 2.90725 2.06608 2.07433 2.89468 2.93373 2.90630 2.68372 2.84915 2.36338 2.82751 2.07098 2.06800 2.88447 2.06231 2.05807 2.93974 2.07542 2.89422 2.86215 2.06445 2.06805 2.05937 2.05646 2.06161 2.07207 2.06623 2.06778 2.84059 2.52168 2.06042 2.06846 2.07025 2.05154 2.04942 1.99191 1.94888 1.95403 1.88894 1.84598 1.82345 1.91959 1.91174 1.91025 1.93455 1.92981 1.85685 1.98422 1.93198 1.90333 1.88704 1.90278 1.84949 1.95715 1.93418 1.88074 1.84041 1.92698 1.92495 2.12426 2.01473 1.87557 2.11840 1.10141 1.94447 2.12401 2.01496 2.14398 1.90388 1.87372 1.99321 1.85938 1.90366 1.92515 1.92199 1.96813 1.87648 1.87794 1.91500 1.90415 1.86636 1.91464 1.93052 1.88255 1.87265 1.99185 1.89949 1.94477 1.98280 1.87312 1.87299 1.88630 1.99674 1.92984 1.87173 1.90868 1.87810 1.87382 1.95055 1.90833 1.92417 1.90507 1.91947 1.85361 2.06511 2.08989 2.12817 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0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.87475 2.83856 2.07504 2.07112 2.87202 2.06748 2.06310 2.90725 2.06608 2.07433 2.89468 2.93373 2.90630 2.68372 2.84915 2.36338 2.82751 2.07098 2.06800 2.88447 2.06231 2.05807 2.93974 2.07542 2.89422 2.86215 2.06445 2.06805 2.05937 2.05646 2.06161 2.07207 2.06623 2.06778 2.84059 2.52168 2.06042 2.06846 2.07025 2.05154 2.04942 1.99191 1.94888 1.95403 1.88894 1.84598 1.82345 1.91959 1.91174 1.91025 1.93455 1.92981 1.85685 1.98422 1.93198 1.90333 1.88704 1.90278 1.84949 1.95715 1.93418 1.88074 1.84041 1.92698 1.92495 2.12426 2.01473 1.87557 2.11840 1.10141 1.94447 2.12401 2.01496 2.14398 1.90388 1.87372 1.99321 1.85938 1.90366 1.92515 1.92199 1.96814 1.87648 1.87794 1.91500 1.90416 1.86636 1.91463 1.93052 1.88255 1.87265 1.99185 1.89949 1.94477 1.98280 1.87312 1.87299 1.88630 1.99674 1.92984 1.87173 1.90868 1.87810 1.87382 1.95055 1.90833 1.92417 1.90508 1.91947 1.85361 2.06511 2.08989 2.12817 1.93281 1.94913 1.96145 1.87588 1.87428 1.86601 2.12818 2.12092 2.03399 -0.82158 1.30868 -2.94498 1.32764 -2.82528 -0.79576 -2.91783 -0.78757 1.24195 0.33502 -2.78417 -1.84638 1.31762 2.49082 -0.62837 1.05039 -3.10486 -1.07671 -1.06628 1.06166 3.08981 -3.12110 -0.99316 1.03499 -0.73650 1.31493 -2.86067 -2.88916 -0.83774 1.26985 1.39090 -2.84086 -0.73327 0.22196 3.12447 -0.97731 -1.88462 1.01789 -3.08390 2.31945 -1.06122 1.12018 -0.90381 1.10445 -3.03862 1.21774 -3.05718 -0.91707 -2.98499 -0.97672 1.16339 -0.94461 1.11750 -3.03004 -3.08741 -1.02530 1.11034 1.16875 -3.05232 -0.91668 -0.02730 3.09021 -2.91572 0.20179 1.62572 -1.53995 0.99390 3.09170 -1.09183 -2.38590 -0.28810 1.81156 -1.15138 0.94642 3.04608 -2.69492 -0.53083 1.50697 0.46937 2.63346 -1.61193 0.95559 3.06676 -1.18481 -1.17934 0.93183 2.96344 3.06742 -1.10460 0.92701 -1.03093 1.00617 -3.06461 -3.12111 -1.08401 1.12840 1.10876 -3.13733 -0.92493 -0.96852 -3.08157 1.17457 1.05837 -1.05468 -3.08172 3.13732 1.02426 -1.00278 -1.18655 1.96142 3.06685 -0.06836 0.98232 -2.15289 3.07215 -1.12107 0.97596 -0.07598 2.01399 -2.17217 0.01053 3.13633 -3.12444 0.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000016 0.000003 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.352249e-12 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 13 13 13 16 16 16 19 19 19 21 21 21 25 25 25 29 29 30 30 31 31 31 35 35 2 6 10 11 3 8 9 4 7 12 5 13 21 6 16 40 25 14 15 29 17 18 19 20 29 30 22 23 24 26 27 28 38 39 31 35 32 33 34 36 37 1.5213 1.5021 1.0981 1.096 1.5198 1.0941 1.0917 1.5385 1.0933 1.0977 1.5318 1.5525 1.5379 1.4202 1.5077 1.2506 1.4963 1.0959 1.0943 1.5264 1.0913 1.0891 1.5556 1.0983 1.5316 1.5146 1.0925 1.0944 1.0898 1.0882 1.091 1.0965 1.0934 1.0942 1.5032 1.3344 1.0903 1.0946 1.0955 1.0856 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 6 6 10 1 1 1 3 3 8 2 2 2 4 4 7 3 3 3 5 5 13 4 4 4 6 6 16 1 1 5 4 4 4 14 14 15 5 5 5 17 17 18 16 16 16 20 20 29 4 4 4 22 22 23 6 6 6 26 26 27 13 13 13 19 19 38 19 19 31 30 30 30 32 32 33 30 30 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 6 10 11 10 11 11 3 8 9 8 9 9 4 7 12 7 12 12 5 13 21 13 21 21 6 16 40 16 40 40 5 25 25 14 15 29 15 29 29 17 18 19 18 19 19 20 29 30 29 30 30 22 23 24 23 24 24 26 27 28 27 28 28 19 38 39 38 39 39 31 35 35 32 33 34 33 34 34 36 37 37 114.1281 111.6623 111.9576 108.2286 105.7671 104.4758 109.9846 109.5347 109.4494 110.8417 110.5698 106.3895 113.6876 110.6942 109.053 108.1195 109.0213 105.968 112.1363 110.8202 107.7587 105.4478 110.4076 110.2918 121.7112 115.4354 107.4623 121.3751 63.1063 111.41 121.697 115.4486 122.8412 109.0843 107.3563 114.2024 106.5348 109.0719 110.3032 110.1217 112.7658 107.5146 107.5979 109.7215 109.1 106.9345 109.7005 110.6108 107.862 107.295 114.1247 108.8325 111.4274 113.6062 107.3218 107.3147 108.077 114.405 110.5718 107.2423 109.3591 107.607 107.3618 111.7582 109.339 110.2469 109.1528 109.9774 106.2041 118.3219 119.7421 121.935 110.7418 111.6767 112.3831 107.4801 107.3881 106.9143 121.9356 121.5199 116.5388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 6 6 6 10 10 10 11 11 11 2 2 10 10 11 11 1 1 1 8 8 8 9 9 9 2 2 2 7 7 7 12 12 12 3 3 3 13 13 13 21 21 21 3 3 3 5 5 5 21 21 21 3 3 3 5 5 5 13 13 13 4 4 16 16 40 40 4 4 4 6 6 6 40 40 40 1 1 1 5 5 5 4 4 4 14 14 14 15 15 15 5 5 5 17 17 17 18 18 18 16 16 16 20 20 20 30 30 30 16 16 20 20 29 29 19 19 19 35 35 35 19 19 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 30 30 30 30 30 30 30 30 30 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 19 19 19 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 3 8 9 3 8 9 3 8 9 5 25 5 25 5 25 4 7 12 4 7 12 4 7 12 5 13 21 5 13 21 5 13 21 6 16 40 6 16 40 6 16 40 14 15 29 14 15 29 14 15 29 22 23 24 22 23 24 22 23 24 1 25 1 25 1 25 17 18 19 17 18 19 17 18 19 26 27 28 26 27 28 19 38 39 19 38 39 19 38 39 20 29 30 20 29 30 20 29 30 13 38 39 13 38 39 13 38 39 31 35 31 35 31 35 32 33 34 32 33 34 36 37 36 -47.0731 74.9819 -168.735 76.068 -161.8769 -45.5938 -167.1796 -45.1245 71.1586 19.1951 -159.5212 -105.7895 75.4942 142.7133 -36.003 60.1828 -177.8955 -61.6908 -61.0931 60.8286 177.0333 -178.8257 -56.9041 59.3006 -42.1983 75.3397 -163.9045 -165.5368 -47.9988 72.757 79.6929 -162.7691 -42.0132 12.7173 179.0192 -55.996 -107.981 58.3209 -176.6943 132.8946 -60.8035 64.1813 -51.7846 63.2805 -174.1002 69.7713 -175.1636 -52.5443 -171.0274 -55.9623 66.657 -54.1224 64.0279 -173.609 -176.8957 -58.7454 63.6177 66.9643 -174.8854 -52.5223 -1.5641 177.0562 -167.0583 11.562 93.1469 -88.2328 56.9463 177.1414 -62.5571 -136.7016 -16.5065 103.795 -65.9688 54.2263 174.5278 -154.4073 -30.414 86.3431 26.8927 150.886 -92.3569 54.7514 175.7125 -67.8848 -67.571 53.3901 169.7928 175.7503 -63.2887 53.114 -59.0681 57.649 -175.5894 -178.8265 -62.1094 64.6522 63.5268 -179.7561 -52.9945 -55.4918 -176.561 67.298 60.6404 -60.4288 -176.5697 179.7552 58.686 -57.455 -67.9848 112.3811 175.7175 -3.9167 56.2823 -123.3519 176.0211 -64.2327 55.9184 -4.3532 115.393 -124.4559 0.6033 179.6985 -179.0172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.16049999999996 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0.9573390 0.4282075 0.3526797 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1923520288. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.03D-01 6.96D-02. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 6.60D-03 1.68D-02. 117 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 5.48D-05 1.76D-03. 117 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.19D-07 3.94D-05. 117 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.76D-10 1.31D-06. 88 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.79D-13 3.86D-08. 1 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.73D-16 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 674 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 6 6 6 6 6 6 1 1 1 1 1 1 6 1 1 6 1 1 6 1 6 1 1 1 6 1 1 1 6 6 6 1 1 1 6 1 1 1 1 1 0.000001843 0.000002661 -0.000001294 0.000000460 0.000001261 0.000000123 0.000001960 -0.000001692 -0.000002352 0.000002441 -0.000001668 0.000004137 -0.000012640 -0.000001807 -0.000034164 0.000002415 0.000010692 -0.000014403 -0.000000786 0.000001077 -0.000002834 -0.000003672 -0.000001329 0.000000853 -0.000000314 -0.000000250 -0.000002804 -0.000000535 -0.000004338 0.000000787 0.000001864 -0.000000202 -0.000001034 -0.000000794 -0.000002161 0.000000432 -0.000002295 -0.000002299 0.000002045 -0.000000379 -0.000000260 0.000000239 -0.000000752 -0.000001272 0.000001429 -0.000004123 0.000001522 0.000000359 0.000001558 0.000000987 0.000001943 0.000001381 0.000001301 -0.000002100 0.000000636 0.000001736 0.000003961 -0.000000025 -0.000001055 -0.000000521 0.000001810 0.000002760 0.000003637 0.000002147 0.000000974 0.000001633 -0.000001409 0.000001992 0.000001032 0.000000089 -0.000000791 -0.000000313 -0.000004661 -0.000001088 -0.000002753 0.000001026 0.000000452 -0.000000720 0.000000686 0.000000546 -0.000001833 0.000001703 0.000000488 -0.000003021 -0.000000894 -0.000000727 0.000002160 0.000001401 -0.000000967 0.000001577 -0.000001569 0.000000138 0.000000784 0.000000482 0.000001986 0.000002882 -0.000001417 0.000000156 0.000000345 0.000002844 -0.000001241 -0.000000082 -0.000001267 -0.000000375 -0.000002960 -0.000000022 -0.000000825 -0.000000198 -0.000000886 0.000000166 0.000000989 -0.000000507 -0.000000906 0.000000483 0.000000299 0.000000191 0.000001739 0.000011904 -0.000005831 0.000039818 0.000039818 0.000005593 7 -586.280455826 PT6335.900S Sun Feb 1 21:55:22 2026 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 13 16 19 21 25 29 30 31 35 C C C C C C C C C C C C C C C 0.100544 0.075819 0.061278 -0.057727 0.206149 0.057170 0.072012 0.089187 -0.050504 0.087918 0.164567 0.073865 0.146540 0.020428 -0.047247 1.00000 -10.50983 -10.47958 -10.42132 -10.41859 -10.41589 -10.40448 -10.39109 -10.38766 -10.38355 -10.38065 -10.37192 -10.36805 -10.36668 -10.34194 -10.34035 -1.09262 -1.00575 -0.98159 -0.95429 -0.91617 -0.90154 -0.87595 -0.85602 -0.81594 -0.80895 -0.78252 -0.75287 -0.73369 -0.68571 -0.66907 -0.64814 -0.64557 -0.63356 -0.61989 -0.60384 -0.59602 -0.58657 -0.58106 -0.57063 -0.56590 -0.56464 -0.54744 -0.54443 -0.53514 -0.52859 -0.52474 -0.51378 -0.50399 -0.49492 -0.48706 -0.48478 -0.47871 -0.47010 -0.45749 -0.45578 -0.44358 -0.36626 -0.21372 -0.11461 -0.07878 -0.03918 -0.03406 -0.02772 -0.01552 -0.00885 0.00302 0.00703 0.01702 0.02085 0.02550 0.03011 0.03152 0.04243 0.04760 0.05414 0.05834 0.05933 0.06159 0.06776 0.06882 0.08019 0.08241 0.08535 0.10194 0.10818 0.11555 0.11846 0.12391 0.13396 0.13662 0.14253 0.15519 0.15868 0.16895 0.17606 0.18410 0.20839 0.23743 0.25279 0.29261 0.34685 0.36247 0.36344 0.38067 0.38847 0.39153 0.39988 0.41359 0.42767 0.44656 0.44846 0.45568 0.46163 0.48463 0.50062 0.50432 0.51312 0.52686 0.52906 0.53828 0.54738 0.55542 0.56159 0.56558 0.57863 0.59295 0.60152 0.60552 0.61836 0.63290 0.64196 0.65667 0.66192 0.67515 0.68096 0.70137 0.71140 0.71949 0.72559 0.73393 0.73846 0.74216 0.74570 0.75515 0.75802 0.76640 0.77226 0.78526 0.78873 0.79231 0.79920 0.80473 0.80699 0.81791 0.82484 0.83314 0.84037 0.85387 0.85959 0.87578 0.88507 0.89190 0.90234 0.91474 0.92224 0.92675 0.97754 0.99485 1.01434 1.03685 1.06232 1.08635 1.10171 1.13026 1.15152 1.18084 1.18196 1.20488 1.23111 1.24773 1.27298 1.28078 1.30637 1.33289 1.36865 1.38886 1.40265 1.42997 1.45168 1.47479 1.48659 1.50292 1.51738 1.53013 1.53487 1.56250 1.58481 1.60481 1.62120 1.63513 1.66322 1.66621 1.67486 1.67711 1.69833 1.70740 1.72054 1.72773 1.74003 1.74633 1.76235 1.76625 1.78037 1.78679 1.80854 1.81033 1.83220 1.84272 1.85358 1.86066 1.87764 1.88404 1.90036 1.90809 1.92796 1.93400 1.93996 1.94518 1.95245 1.96001 1.97331 1.98168 1.99698 1.99833 2.00483 2.00979 2.02152 2.02525 2.04092 2.05868 2.07154 2.07217 2.08917 2.10049 2.10713 2.11970 2.13609 2.15708 2.16502 2.17220 2.18054 2.19298 2.21144 2.22130 2.23126 2.23973 2.24897 2.26770 2.28141 2.29707 2.31613 2.32064 2.34447 2.35862 2.36785 2.38484 2.38724 2.40247 2.42444 2.43602 2.45164 2.46884 2.48020 2.49037 2.50075 2.52159 2.52645 2.54090 2.55443 2.57034 2.57833 2.59040 2.60695 2.61337 2.61706 2.62963 2.63564 2.65795 2.67151 2.68838 2.69172 2.70826 2.71798 2.72615 2.74081 2.75370 2.75607 2.77740 2.77888 2.79360 2.80558 2.81449 2.83079 2.83716 2.84421 2.86358 2.89504 2.92178 2.96702 3.00101 3.01520 3.08917 3.11726 3.12935 3.13913 3.17994 3.20922 3.21751 3.22567 3.24643 3.26794 3.30521 3.31724 3.33323 3.33568 3.35135 3.36140 3.36627 3.37629 3.39420 3.40245 3.42687 3.43877 3.48513 3.52798 4.08213 4.13932 4.19807 4.27924 4.30701 4.35973 4.40087 4.41336 4.48635 4.53104 4.56556 4.60319 4.67327 4.70472 4.74995 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C H H H H H H C H H C H H C H C H H H C H H H C C C H H H C H H H H H -0.311122 -0.271471 -0.260585 -0.057709 -0.040264 0.057148 0.174192 0.164026 0.183249 0.207141 0.204505 0.147688 -0.240998 0.143831 0.169174 -0.256998 0.179348 0.166861 -0.184730 0.134239 -0.389600 0.175592 0.146604 0.155310 -0.450138 0.192227 0.201672 0.220818 -0.251687 0.146529 -0.450076 0.169668 0.161449 0.139396 -0.330375 0.130008 0.153112 0.175842 0.149679 0.246444 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 224.976 0.910 219.354 5.698 -17.305 193.804 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3418 2.6556 1.3257 5.2593 -65.6697 -73.5977 -85.4117 5.4143 -0.0960 0.8597 9.2234 1.2953 -10.5187 5.4143 -0.0960 0.8597 14.8879 20.7420 2.8790 21.0843 15.5746 0.7102 8.0093 3.1846 0.5427 5.7662 -2559.5993 -1065.4028 -496.5531 9.8665 -29.7579 37.9704 9.3625 -2.5326 2.2172 -632.5062 -563.3478 -265.7110 -9.8036 10.7098 2.4049 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AuxInfo=1/0/N:1;2;3;4;5;6;13;16;19;21;25;29;30;31;35;7;8;9;10;11;12;14;15;17;18;20;22;23;24;26;27;28;32;33;34;36;37;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0H0C0H0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0C0C0H0H0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8951,1.2491,-.2687;3.12,-.0773,-.9788;2.613,-1.221,-.1158;1.1108,-1.1345,.2048;.6763,.2923,.5536;1.5187,1.4096,.3111;2.8027,-2.1832,-.599;2.6107,-.0649,-1.947;4.1837,-.1999,-1.1918;3.6268,1.4081,.5345;3.0365,2.103,-.9411;3.1791,-1.2385,.8245;.2591,-1.5361,-1.0295;.5902,-.955,-1.8976;.4819,-2.584,-1.2528;-.79,.4664,.8588;-1.0837,-.1921,1.678;-1.042,1.4854,1.1488;-1.5832,.0919,-.426;-1.2385,.765,-1.2224;.8267,-2.0842,1.3807;1.1959,-3.0805,1.1265;1.3489,-1.7647,2.2878;-.2327,-2.1815,1.6169;1.0956,2.8189,.5821;.3449,2.9207,1.3634;1.9596,3.4381,.8279;.6641,3.2129,-.3457;-1.2434,-1.3421,-.843;-3.0637,.3456,-.2314;-3.8137,-.5199,.7422;-4.8476,-.1873,.8376;-3.8332,-1.5662,.4212;-3.3702,-.502,1.7438;-3.6659,1.3142,-.9241;-3.1276,1.929,-1.6388;-4.7252,1.5175,-.811;-1.7575,-1.5748,-1.7794;-1.627,-2.0482,-.1003;1.3897,.68,1.5049; Gaussian 16 GINC-EXP-1-47 CLIN7 TS 5-6 ES64L-G16RevC.01 114 C1[X(C15H25)] RmPW1PW91 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31G(d,p) 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 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;6;13;16;19;21;25;29;30;31;35;7;8;9;10;11;12;14;15;17;18;20;22;23;24;26;27;28;32;33;34;36;37;38;39;40/rA:40nC0C0C0C0C0C0H0H0H0H0H0H0C0H0H0C0H0H0C0H0C0H0H0H0C0H0H0H0C0C0C0H0H0H0C0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8951,1.2491,-.2687;3.12,-.0773,-.9788;2.613,-1.221,-.1158;1.1108,-1.1345,.2048;.6763,.2923,.5536;1.5187,1.4096,.3111;2.8027,-2.1832,-.599;2.6107,-.0649,-1.947;4.1837,-.1999,-1.1918;3.6268,1.4081,.5345;3.0365,2.103,-.9411;3.1791,-1.2385,.8245;.2591,-1.5361,-1.0295;.5902,-.955,-1.8976;.4819,-2.584,-1.2528;-.79,.4664,.8588;-1.0837,-.1921,1.678;-1.042,1.4854,1.1488;-1.5832,.0919,-.426;-1.2385,.765,-1.2224;.8267,-2.0842,1.3807;1.1959,-3.0805,1.1265;1.3489,-1.7647,2.2878;-.2327,-2.1815,1.6169;1.0956,2.8189,.5821;.3449,2.9207,1.3634;1.9596,3.4381,.8279;.6641,3.2129,-.3457;-1.2434,-1.3421,-.8429;-3.0637,.3456,-.2314;-3.8137,-.5199,.7422;-4.8476,-.1873,.8376;-3.8332,-1.5662,.4212;-3.3702,-.502,1.7438;-3.6659,1.3142,-.9241;-3.1276,1.929,-1.6388;-4.7252,1.5175,-.811;-1.7575,-1.5748,-1.7794;-1.627,-2.0482,-.1003;1.3897,.68,1.5049; TS 5-6 Redundant internal coordinates found in file. (old form). Charge = 1 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 13 13 13 16 16 16 19 19 19 21 21 21 25 25 25 29 29 30 30 31 31 31 35 35 2 6 10 11 3 8 9 4 7 12 5 13 21 6 16 40 25 14 15 29 17 18 19 20 29 30 22 23 24 26 27 28 38 39 31 35 32 33 34 36 37 1.5213 1.5021 1.0981 1.096 1.5198 1.0941 1.0917 1.5385 1.0933 1.0977 1.5318 1.5525 1.5379 1.4202 1.5077 1.2506 1.4963 1.0959 1.0943 1.5264 1.0913 1.0891 1.5556 1.0983 1.5316 1.5146 1.0925 1.0944 1.0898 1.0882 1.091 1.0965 1.0934 1.0942 1.5032 1.3344 1.0903 1.0946 1.0955 1.0856 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 6 6 10 1 1 1 3 3 8 2 2 2 4 4 7 3 3 3 5 5 13 4 4 4 6 6 16 1 1 5 4 4 4 14 14 15 5 5 5 17 17 18 16 16 16 20 20 29 4 4 4 22 22 23 6 6 6 26 26 27 13 13 13 19 19 38 19 19 31 30 30 30 32 32 33 30 30 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 6 10 11 10 11 11 3 8 9 8 9 9 4 7 12 7 12 12 5 13 21 13 21 21 6 16 40 16 40 40 5 25 25 14 15 29 15 29 29 17 18 19 18 19 19 20 29 30 29 30 30 22 23 24 23 24 24 26 27 28 27 28 28 19 38 39 38 39 39 31 35 35 32 33 34 33 34 34 36 37 37 114.1281 111.6623 111.9576 108.2286 105.7671 104.4758 109.9846 109.5347 109.4494 110.8417 110.5698 106.3895 113.6876 110.6942 109.053 108.1195 109.0213 105.968 112.1363 110.8202 107.7587 105.4478 110.4076 110.2918 121.7112 115.4354 107.4623 121.3751 63.1063 111.41 121.697 115.4486 122.8412 109.0843 107.3563 114.2024 106.5348 109.0719 110.3032 110.1217 112.7658 107.5146 107.5979 109.7215 109.1 106.9345 109.7005 110.6108 107.862 107.295 114.1247 108.8325 111.4274 113.6062 107.3218 107.3147 108.077 114.405 110.5718 107.2423 109.3591 107.607 107.3618 111.7582 109.339 110.2469 109.1528 109.9774 106.2041 118.3219 119.7421 121.935 110.7418 111.6767 112.3831 107.4801 107.3881 106.9143 121.9356 121.5199 116.5388 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 6 6 6 10 10 10 11 11 11 2 2 10 10 11 11 1 1 1 8 8 8 9 9 9 2 2 2 7 7 7 12 12 12 3 3 3 13 13 13 21 21 21 3 3 3 5 5 5 21 21 21 3 3 3 5 5 5 13 13 13 4 4 16 16 40 40 4 4 4 6 6 6 40 40 40 1 1 1 5 5 5 4 4 4 14 14 14 15 15 15 5 5 5 17 17 17 18 18 18 16 16 16 20 20 20 30 30 30 16 16 20 20 29 29 19 19 19 35 35 35 19 19 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 30 30 30 30 30 30 30 30 30 30 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 19 19 19 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 3 8 9 3 8 9 3 8 9 5 25 5 25 5 25 4 7 12 4 7 12 4 7 12 5 13 21 5 13 21 5 13 21 6 16 40 6 16 40 6 16 40 14 15 29 14 15 29 14 15 29 22 23 24 22 23 24 22 23 24 1 25 1 25 1 25 17 18 19 17 18 19 17 18 19 26 27 28 26 27 28 19 38 39 19 38 39 19 38 39 20 29 30 20 29 30 20 29 30 13 38 39 13 38 39 13 38 39 31 35 31 35 31 35 32 33 34 32 33 34 36 37 36 37 -47.0731 74.9819 -168.735 76.068 -161.8769 -45.5938 -167.1796 -45.1245 71.1586 19.1951 -159.5212 -105.7895 75.4942 142.7133 -36.003 60.1828 -177.8955 -61.6908 -61.0931 60.8286 177.0333 -178.8257 -56.9041 59.3006 -42.1983 75.3397 -163.9045 -165.5368 -47.9988 72.757 79.6929 -162.7691 -42.0132 12.7173 179.0192 -55.996 -107.981 58.3209 -176.6943 132.8946 -60.8035 64.1813 -51.7846 63.2805 -174.1002 69.7713 -175.1636 -52.5443 -171.0274 -55.9623 66.657 -54.1224 64.0279 -173.609 -176.8957 -58.7454 63.6177 66.9643 -174.8854 -52.5223 -1.5641 177.0562 -167.0583 11.562 93.1469 -88.2328 56.9463 177.1414 -62.5571 -136.7016 -16.5065 103.795 -65.9688 54.2263 174.5278 -154.4073 -30.414 86.3431 26.8927 150.886 -92.3569 54.7514 175.7125 -67.8848 -67.571 53.3901 169.7928 175.7503 -63.2887 53.114 -59.0681 57.649 -175.5894 -178.8265 -62.1094 64.6522 63.5268 -179.7561 -52.9945 -55.4918 -176.561 67.298 60.6404 -60.4288 -176.5697 179.7552 58.686 -57.455 -67.9848 112.3811 175.7175 -3.9167 56.2823 -123.3519 176.0211 -64.2327 55.9184 -4.3532 115.393 -124.4559 0.6033 179.6985 -179.0172 0.0779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00636 0.00084 0.00184 0.00251 0.00268 0.00306 0.00429 0.00489 0.00538 0.00582 0.01555 0.01748 0.01800 0.01898 0.02623 0.03051 0.03072 0.03268 0.03661 0.03833 0.03879 0.03921 0.03929 0.03995 0.04057 0.04110 0.04264 0.04371 0.04485 0.04660 0.04741 0.04924 0.05027 0.05306 0.05551 0.05600 0.05745 0.05757 0.05894 0.06103 0.06314 0.06473 0.06533 0.07118 0.07310 0.07371 0.07724 0.08067 0.08373 0.09454 0.09716 0.10536 0.10770 0.11520 0.12271 0.12305 0.12426 0.12627 0.13000 0.13787 0.14346 0.14561 0.14785 0.15020 0.15303 0.15954 0.17443 0.17830 0.18727 0.18813 0.19081 0.21019 0.21760 0.22277 0.22721 0.23534 0.25353 0.26288 0.26565 0.27070 0.28017 0.29145 0.29547 0.30488 0.31510 0.32693 0.32800 0.32918 0.33473 0.33671 0.33840 0.33895 0.33989 0.34291 0.34335 0.34385 0.34398 0.34431 0.34480 0.34686 0.34789 0.34909 0.35012 0.35101 0.35210 0.35420 0.35549 0.35683 0.35833 0.36294 0.36754 0.37094 0.47378 0.64771 A29 R16 D61 D71 D64 1 0.34562 -0.33059 -0.24011 -0.22704 0.22213 D34 D42 D37 D72 D39 Angle between quadratic step and forces= 72.23 degrees. 1 2 0.00000303 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 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 A74 A75 A76 A77 A78 A79 A80 A81 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.87475 2.83856 2.07504 2.07112 2.87202 2.06748 2.06310 2.90725 2.06608 2.07433 2.89468 2.93373 2.90630 2.68372 2.84915 2.36338 2.82751 2.07098 2.06800 2.88447 2.06231 2.05807 2.93974 2.07542 2.89422 2.86215 2.06445 2.06805 2.05937 2.05646 2.06161 2.07207 2.06623 2.06778 2.84059 2.52168 2.06042 2.06846 2.07025 2.05154 2.04942 1.99191 1.94888 1.95403 1.88894 1.84598 1.82345 1.91959 1.91174 1.91025 1.93455 1.92981 1.85685 1.98422 1.93198 1.90333 1.88704 1.90278 1.84949 1.95715 1.93418 1.88074 1.84041 1.92698 1.92495 2.12426 2.01473 1.87557 2.11840 1.10141 1.94447 2.12401 2.01496 2.14398 1.90388 1.87372 1.99321 1.85938 1.90366 1.92515 1.92199 1.96813 1.87648 1.87794 1.91500 1.90415 1.86636 1.91464 1.93052 1.88255 1.87265 1.99185 1.89949 1.94477 1.98280 1.87312 1.87299 1.88630 1.99674 1.92984 1.87173 1.90868 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1.87557 2.11840 1.10141 1.94447 2.12401 2.01496 2.14398 1.90388 1.87372 1.99321 1.85938 1.90366 1.92515 1.92199 1.96814 1.87648 1.87794 1.91500 1.90415 1.86636 1.91463 1.93052 1.88255 1.87265 1.99185 1.89949 1.94477 1.98280 1.87312 1.87299 1.88630 1.99674 1.92984 1.87173 1.90868 1.87810 1.87382 1.95055 1.90833 1.92417 1.90508 1.91947 1.85361 2.06511 2.08989 2.12817 1.93281 1.94913 1.96145 1.87588 1.87428 1.86601 2.12818 2.12092 2.03399 -0.82158 1.30868 -2.94498 1.32764 -2.82528 -0.79576 -2.91783 -0.78757 1.24195 0.33502 -2.78417 -1.84638 1.31762 2.49082 -0.62837 1.05039 -3.10486 -1.07671 -1.06628 1.06166 3.08981 -3.12110 -0.99316 1.03499 -0.73650 1.31493 -2.86067 -2.88916 -0.83774 1.26985 1.39090 -2.84086 -0.73327 0.22196 3.12447 -0.97731 -1.88462 1.01789 -3.08390 2.31945 -1.06122 1.12018 -0.90381 1.10445 -3.03862 1.21774 -3.05718 -0.91707 -2.98499 -0.97672 1.16339 -0.94461 1.11750 -3.03004 -3.08741 -1.02530 1.11034 1.16875 -3.05232 -0.91668 -0.02730 3.09021 -2.91572 0.20179 1.62572 -1.53995 0.99390 3.09170 -1.09183 -2.38590 -0.28810 1.81156 -1.15138 0.94642 3.04608 -2.69492 -0.53082 1.50697 0.46937 2.63346 -1.61193 0.95559 3.06676 -1.18481 -1.17934 0.93183 2.96344 3.06742 -1.10460 0.92702 -1.03093 1.00617 -3.06461 -3.12111 -1.08401 1.12840 1.10876 -3.13733 -0.92493 -0.96852 -3.08157 1.17457 1.05837 -1.05468 -3.08172 3.13732 1.02426 -1.00278 -1.18655 1.96142 3.06685 -0.06836 0.98231 -2.15289 3.07215 -1.12107 0.97596 -0.07598 2.01399 -2.17216 0.01053 3.13633 -3.12444 0.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000015 0.000003 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.432185e-12 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 13 13 13 16 16 16 19 19 19 21 21 21 25 25 25 29 29 30 30 31 31 31 35 35 2 6 10 11 3 8 9 4 7 12 5 13 21 6 16 40 25 14 15 29 17 18 19 20 29 30 22 23 24 26 27 28 38 39 31 35 32 33 34 36 37 1.5213 1.5021 1.0981 1.096 1.5198 1.0941 1.0917 1.5385 1.0933 1.0977 1.5318 1.5525 1.5379 1.4202 1.5077 1.2506 1.4963 1.0959 1.0943 1.5264 1.0913 1.0891 1.5556 1.0983 1.5316 1.5146 1.0925 1.0944 1.0898 1.0882 1.091 1.0965 1.0934 1.0942 1.5032 1.3344 1.0903 1.0946 1.0955 1.0856 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 6 6 10 1 1 1 3 3 8 2 2 2 4 4 7 3 3 3 5 5 13 4 4 4 6 6 16 1 1 5 4 4 4 14 14 15 5 5 5 17 17 18 16 16 16 20 20 29 4 4 4 22 22 23 6 6 6 26 26 27 13 13 13 19 19 38 19 19 31 30 30 30 32 32 33 30 30 36 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 6 10 11 10 11 11 3 8 9 8 9 9 4 7 12 7 12 12 5 13 21 13 21 21 6 16 40 16 40 40 5 25 25 14 15 29 15 29 29 17 18 19 18 19 19 20 29 30 29 30 30 22 23 24 23 24 24 26 27 28 27 28 28 19 38 39 38 39 39 31 35 35 32 33 34 33 34 34 36 37 37 114.1281 111.6623 111.9576 108.2286 105.7671 104.4758 109.9846 109.5347 109.4494 110.8417 110.5698 106.3895 113.6876 110.6942 109.053 108.1195 109.0213 105.968 112.1363 110.8202 107.7587 105.4478 110.4076 110.2918 121.7112 115.4354 107.4623 121.3751 63.1063 111.41 121.697 115.4486 122.8412 109.0843 107.3563 114.2024 106.5348 109.0719 110.3032 110.1217 112.7658 107.5146 107.5979 109.7215 109.1 106.9345 109.7005 110.6108 107.862 107.295 114.1247 108.8325 111.4274 113.6062 107.3218 107.3147 108.077 114.405 110.5718 107.2423 109.3591 107.607 107.3618 111.7582 109.339 110.2469 109.1528 109.9774 106.2041 118.3219 119.7421 121.935 110.7418 111.6767 112.3831 107.4801 107.3881 106.9143 121.9356 121.5199 116.5388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 6 6 6 10 10 10 11 11 11 2 2 10 10 11 11 1 1 1 8 8 8 9 9 9 2 2 2 7 7 7 12 12 12 3 3 3 13 13 13 21 21 21 3 3 3 5 5 5 21 21 21 3 3 3 5 5 5 13 13 13 4 4 16 16 40 40 4 4 4 6 6 6 40 40 40 1 1 1 5 5 5 4 4 4 14 14 14 15 15 15 5 5 5 17 17 17 18 18 18 16 16 16 20 20 20 30 30 30 16 16 20 20 29 29 19 19 19 35 35 35 19 19 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 30 30 30 30 30 30 30 30 30 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 19 19 19 19 19 19 19 19 19 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 3 8 9 3 8 9 3 8 9 5 25 5 25 5 25 4 7 12 4 7 12 4 7 12 5 13 21 5 13 21 5 13 21 6 16 40 6 16 40 6 16 40 14 15 29 14 15 29 14 15 29 22 23 24 22 23 24 22 23 24 1 25 1 25 1 25 17 18 19 17 18 19 17 18 19 26 27 28 26 27 28 19 38 39 19 38 39 19 38 39 20 29 30 20 29 30 20 29 30 13 38 39 13 38 39 13 38 39 31 35 31 35 31 35 32 33 34 32 33 34 36 37 36 -47.0731 74.9819 -168.735 76.068 -161.8769 -45.5938 -167.1796 -45.1245 71.1586 19.1951 -159.5212 -105.7895 75.4942 142.7133 -36.003 60.1828 -177.8955 -61.6908 -61.0931 60.8286 177.0333 -178.8257 -56.9041 59.3006 -42.1983 75.3397 -163.9045 -165.5368 -47.9988 72.757 79.6929 -162.7691 -42.0132 12.7173 179.0192 -55.996 -107.981 58.3209 -176.6943 132.8946 -60.8035 64.1813 -51.7846 63.2805 -174.1002 69.7713 -175.1636 -52.5443 -171.0274 -55.9623 66.657 -54.1224 64.0279 -173.609 -176.8957 -58.7454 63.6177 66.9643 -174.8854 -52.5223 -1.5641 177.0562 -167.0583 11.562 93.1469 -88.2328 56.9463 177.1414 -62.5571 -136.7016 -16.5065 103.795 -65.9688 54.2263 174.5278 -154.4073 -30.414 86.3431 26.8927 150.886 -92.3569 54.7514 175.7125 -67.8848 -67.571 53.3901 169.7928 175.7503 -63.2887 53.114 -59.0681 57.649 -175.5894 -178.8265 -62.1094 64.6522 63.5268 -179.7561 -52.9945 -55.4918 -176.561 67.298 60.6404 -60.4288 -176.5697 179.7552 58.686 -57.455 -67.9848 112.3811 175.7175 -3.9167 56.2823 -123.3519 176.0211 -64.2327 55.9184 -4.3532 115.393 -124.4559 0.6033 179.6985 -179.0172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 350 A 350 A 350 595 350 57 57 1088.7629813347 40 40 40 1.00e+00 60 F 0.000000 1.521251 0.000000 2.490855 1.519808 0.000000 3.014893 2.560342 1.538452 0.000000 2.552430 2.908040 2.547397 1.531800 0.000000 1.502102 2.537458 2.880916 2.578805 1.420165 0.000000 3.449389 2.163225 1.093320 2.146718 3.461013 3.922376 0.000000 2.150399 1.094062 2.165633 2.832672 3.181625 2.909541 2.518136 0.000000 2.147586 1.091743 2.160477 3.502400 3.948537 3.457040 2.488392 1.750123 0.000000 1.098065 2.180180 2.891803 3.592161 3.154518 2.119895 3.854998 3.059385 2.423954 0.000000 1.095990 2.182259 3.451005 3.937361 3.329148 2.086190 4.306173 2.427574 2.585004 1.734532 0.000000 2.732068 2.145677 1.097689 2.161607 2.946357 3.167498 1.749451 3.062996 2.480687 2.699832 3.782011 0.000000 3.909524 3.211683 2.544566 1.552463 2.454260 3.472860 2.659646 2.921625 4.148970 4.738688 4.578695 3.471587 0.000000 3.581052 2.830957 2.708809 2.173412 2.751710 3.366265 2.844324 2.208381 3.739202 4.551929 4.031191 3.767365 1.095913 0.000000 4.635163 3.649380 2.773513 2.149730 3.402112 4.412440 2.444245 3.370360 4.403541 5.387159 5.347061 3.660684 1.094339 1.755346 0.000000 3.932360 4.354279 3.921359 2.569713 1.507706 2.553354 4.696017 4.440590 5.420880 4.527667 4.534249 4.319845 2.945506 3.394527 3.921890 0.000000 4.658046 4.974174 4.235767 2.806101 2.143889 3.347597 4.924769 5.177357 5.998429 5.104600 5.394678 4.471522 3.307566 4.021076 4.094145 1.091327 0.000000 4.191170 4.928576 4.720470 3.519910 2.174876 2.695334 5.594226 5.032855 5.968800 4.709685 4.624160 5.034125 3.945577 4.230899 4.964910 1.089083 1.759481 0.000000 4.628067 4.738564 4.407709 3.026485 2.470812 3.449856 4.943880 4.463923 5.824828 5.458839 5.064707 5.100285 2.531546 2.825827 3.479726 1.555641 2.181007 2.171377 0.000000 4.269673 4.445738 4.472393 3.341259 2.654001 3.220100 5.040939 4.003679 5.507399 5.212567 4.488255 5.264826 2.752246 2.599616 3.765091 2.149768 3.058123 2.486036 1.098265 0.000000 4.255565 3.854078 2.485046 1.537947 2.520838 3.718835 2.798882 4.281788 4.630124 4.555522 5.273184 2.560894 2.536034 3.475435 2.702625 3.064546 2.705187 4.035833 3.715758 4.377050 0.000000 4.855809 4.141622 2.647437 2.154868 3.460351 4.574909 2.522756 4.532280 4.753853 5.138715 5.876286 2.723343 2.812666 3.745717 2.533347 4.073771 3.720695 5.084892 4.494177 5.121622 1.092458 0.000000 4.243787 4.081013 2.769604 2.189209 2.773340 3.743369 3.259198 4.734451 4.753162 4.281325 5.313465 2.401557 3.499180 4.330059 3.736185 3.405123 2.960184 4.192525 4.405548 5.041362 1.094363 1.761538 0.000000 5.010771 4.733470 3.467399 2.212509 2.841944 4.203422 3.758215 5.026555 5.596472 5.380764 5.965549 3.627303 2.768006 3.812307 2.984651 2.810081 2.164632 3.784216 3.341455 4.213634 1.089772 1.757759 1.767867 0.000000 2.535076 3.863036 4.371583 3.971455 2.561325 1.496252 5.415788 4.124158 4.668682 2.898281 2.568998 4.567586 4.718401 4.543905 5.738940 3.027587 3.875095 2.582362 3.953350 3.594834 4.975027 5.925315 4.897316 5.276316 0.000000 3.458525 4.709017 4.948285 4.286422 2.770135 2.183706 5.995100 5.000623 5.568049 3.707561 3.636435 5.061791 5.059254 5.071014 6.096292 2.750653 3.439335 2.007350 3.862844 3.720287 5.028033 6.065788 4.880117 5.141003 1.088233 0.000000 2.620946 4.119309 4.798363 4.692235 3.408469 2.139184 5.860503 4.516081 4.718117 2.643245 2.464022 4.832982 5.575266 5.348133 6.540502 4.048656 4.812677 3.595141 5.031928 4.645054 5.664306 6.569874 5.438131 6.083415 1.090956 1.778070 0.000000 2.973196 4.154253 4.848779 4.404860 3.055929 2.100876 5.809969 4.134906 4.974998 3.579101 2.685989 5.244999 4.815034 4.448040 5.870270 3.332923 4.329438 2.851058 3.846755 3.221897 5.573720 6.485124 5.672870 5.809967 1.096494 1.763074 1.762499 0.000000 4.916380 4.544954 3.926175 2.585147 2.882133 4.066035 4.139736 4.207558 5.556899 5.760127 5.495016 4.727471 1.526398 2.150374 2.164876 2.524285 2.775464 3.464484 1.531556 2.140960 3.127350 3.584821 4.086569 2.788700 4.981537 5.055869 5.991690 4.963227 0.000000 6.026967 6.242959 5.889989 4.450531 3.821787 4.735450 6.398752 5.942184 7.331018 6.817451 6.387755 6.526570 3.901109 4.221169 4.711327 2.524441 2.802729 2.700264 1.514585 2.118772 4.861858 5.632608 5.501900 4.220995 4.906974 4.559907 5.993169 4.704294 2.556530 0.000000 7.011322 7.157699 6.521455 4.991670 4.566684 5.687102 6.952795 6.979289 8.234088 7.689005 7.525765 7.030030 4.556199 5.152826 5.166426 3.182633 2.904479 3.445134 2.591090 3.484543 4.938362 5.639170 5.530887 4.043398 5.939206 5.432983 7.000212 5.930226 3.129699 1.503177 0.000000 7.952144 8.172732 7.591975 6.066331 5.551917 6.584637 8.035837 7.962077 9.256509 8.628608 8.400455 8.095237 5.602146 6.135171 6.206239 4.110026 3.856616 4.168650 3.511530 4.263358 6.007570 6.706610 6.556563 5.087380 6.665144 6.074392 7.712381 6.583328 4.141067 2.146918 1.090330 0.000000 7.326076 7.247255 6.477690 4.967495 4.879198 6.124558 6.742118 7.027454 8.290873 8.031830 7.906367 7.031458 4.341921 5.031563 4.738967 3.685648 3.320753 4.199117 2.920488 3.855933 4.785719 5.299290 5.511586 3.843368 6.599083 6.202913 7.665749 6.607060 2.890573 2.161742 1.094581 1.761787 0.000000 6.809610 7.050913 6.306650 4.779969 4.292024 5.441391 6.813232 7.041589 8.109912 7.353190 7.418908 6.654376 4.683225 5.399073 5.305946 2.894622 2.308389 3.118422 2.872969 3.866241 4.499915 5.280093 4.915362 3.560997 5.685204 5.065732 6.691005 5.868748 3.452610 2.171153 1.095530 1.761515 1.759561 0.000000 6.593987 6.927305 6.819486 5.485236 4.699186 5.330591 7.360734 6.507209 7.998776 7.437747 6.748663 7.511857 4.851944 4.920497 5.701590 3.488344 3.963292 3.348340 2.465753 2.506638 6.086433 6.867014 6.704084 5.519366 5.215822 4.888790 6.263096 4.763244 3.596021 1.334415 2.482384 2.598904 3.183473 3.240923 0.000000 6.213838 6.594894 6.722811 5.545084 4.685553 5.065532 7.291046 6.082601 7.627999 7.114485 6.205830 7.474952 4.883445 4.712325 5.791739 3.720404 4.435928 3.509581 2.689066 2.257688 6.392122 7.171792 7.007193 5.989649 4.853791 4.696238 5.851549 4.206770 3.857959 2.119401 3.483801 3.683688 4.118000 4.172579 1.085630 0.000000 7.644252 8.007366 7.863310 6.490300 5.704276 6.344830 8.391015 7.590065 9.080875 8.460370 7.784772 8.529239 5.849424 5.962132 6.643121 4.402157 4.730577 4.172273 3.471711 3.590656 6.971312 7.743085 7.567731 6.305531 6.124996 5.692336 7.145637 5.668753 4.505736 2.114229 2.719274 2.374705 3.438530 3.527233 1.084504 1.845765 0.000000 5.648300 5.164601 4.689806 3.515453 3.853899 4.900041 4.749632 4.624785 6.126455 6.575886 6.100091 5.591381 2.151928 2.431005 2.512099 3.473132 3.784150 4.295535 2.154071 2.460506 4.113881 4.408486 5.121371 3.772044 5.746467 5.874246 6.763390 5.553517 1.093400 2.791105 3.420373 4.280494 3.025101 4.020548 3.566488 3.764763 4.394009 0.000000 5.599154 5.214422 4.320002 2.902378 3.348308 4.692736 4.459751 5.030093 6.194538 6.320752 6.299839 4.960807 2.164077 3.056409 2.462264 2.818509 2.627374 3.793364 2.165204 3.053549 2.866261 3.246523 3.826206 2.216033 5.618538 5.542681 6.620039 5.743623 1.094224 2.794938 2.797665 3.836016 2.317626 2.971598 4.017677 4.520740 4.776862 1.749456 0.000000 2.394940 3.120250 2.781481 2.249504 1.250647 1.405052 3.823704 3.736454 3.981543 2.544901 3.274060 2.710240 3.551349 3.858673 4.368362 2.283405 2.628319 2.586227 3.593335 3.788445 2.823672 3.784378 2.567357 3.291322 2.348005 2.476334 2.896549 3.219770 4.066197 4.791535 5.394099 6.332568 5.787738 4.910297 5.644583 5.643421 6.592144 5.076958 4.372708 0.000000 C15H25(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 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0.9573390 0.4282075 0.3526797 1 -586.280455826 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 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=1923520288. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.23D+02 4.53D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 8.33D+00 8.11D-01. 120 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 5.63D-02 2.88D-02. 120 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.17D-04 1.16D-03. 120 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.57D-07 2.63D-05. 86 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.65D-10 8.41D-07. 4 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.62D-13 3.43D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.00D-09 XBig12= 1.52D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 693 with 123 vectors. Isotropic polarizability for W= 0.000000 152.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C C H H H H H H C H H C H H C H C H H H C H H H C C C H H H C H H H H H -0.311122 -0.271470 -0.260585 -0.057709 -0.040264 0.057148 0.174192 0.164025 0.183249 0.207141 0.204505 0.147688 -0.240998 0.143831 0.169174 -0.256998 0.179348 0.166861 -0.184730 0.134239 -0.389600 0.175591 0.146604 0.155310 -0.450138 0.192227 0.201672 0.220818 -0.251686 0.146528 -0.450076 0.169668 0.161449 0.139396 -0.330374 0.130008 0.153112 0.175842 0.149679 0.246444 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 13 16 19 21 25 29 30 31 35 C C C C C C C C C C C C C C C 0.100524 0.075804 0.061295 -0.057709 0.206180 0.057148 0.072008 0.089212 -0.050491 0.087906 0.164578 0.073835 0.146528 0.020437 -0.047254 1.00000 180.919 -0.500 153.892 1.794 -7.800 123.548 224.978 0.909 219.396 5.685 -17.298 193.766 -393.1298 -9.1589 -3.1111 -0.0006 0.0005 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