Gaussian 16 GINC-EXP-5-22 CLIN7 IRC A ES64L-G16RevC.01 11-Dec-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 27 27 38 38 235 (6D, 7F) 6-31G(d,p) 75 75 75 75 75 75 75 75 75 75 75 C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] C1[X(C10H17)] RmPW1PW91 6-31G(d,p) FOpt # opt=(maxstep=5,notrust) freq mpw1pw91/6-31g(d,p) 120.107 1 1 AuxInfo=1/0/N: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/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7049,.1479,-.3916;-2.6773,1.0662,-.9938;-1.5183,-1.1686,-.9948;-.9404,.5695,.7727;.1747,1.5538,.1938;1.2556,.8294,-.5912;1.7241,-.4492,.0564;1.0296,-1.0244,1.0458;3.0034,-1.0244,-.4711;-.2581,-.5047,1.6218;-2.4459,1.205,-2.0578;-2.7628,2.0259,-.4877;-3.6551,.5613,-.9965;-2.0134,-1.2973,-1.9554;-1.924,-1.9003,-.2766;-.4515,-1.4251,-1.0284;-1.5866,1.2189,1.3751;.5959,1.9979,1.1002;-.279,2.3609,-.3846;2.1078,1.5115,-.6916;.9362,.6297,-1.6246;1.4162,-1.9306,1.5043;2.9486,-1.1857,-1.5528;3.246,-1.9764,.0045;3.8376,-.3364,-.2992;-.0725,-.0718,2.6123;-.9516,-1.3341,1.8047; g16 Output=CL_P02_mono_IRCA.log nprocshared=16 mem=32GB # opt=(maxstep=5,notrust) freq mpw1pw91/6-31g(d,p) 1/8=5,9=1,18=20,19=15,26=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=1,74=-7/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=5,9=1,18=20,19=15,26=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 1/8=5,9=1,18=20,19=15,26=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 IRC A 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 11 12 13 14 15 16 5 10 17 6 18 19 7 20 21 8 9 10 22 23 24 25 26 27 1.4667 1.4601 1.4553 1.0977 1.0883 1.1005 1.0884 1.1026 1.0978 1.596 1.5298 1.0964 1.5196 1.0937 1.0917 1.5078 1.0962 1.0999 1.3387 1.4985 1.5033 1.0867 1.095 1.0915 1.095 1.0968 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 3 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 10 4 4 4 6 6 18 5 5 5 7 7 20 6 6 8 7 7 10 7 7 7 23 23 24 4 4 4 8 8 26 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 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 4 11 12 13 12 13 13 14 15 16 15 16 16 5 10 17 10 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 9 9 10 22 22 23 24 25 24 25 25 8 26 27 26 27 27 118.6616 119.694 121.6395 109.7165 114.4099 107.6311 110.8413 104.0586 109.6252 114.4002 106.3979 110.3335 109.214 112.7951 102.8524 104.8009 118.353 107.5501 108.8286 104.2301 111.9519 112.9748 102.6431 110.9614 110.3484 111.9829 107.3958 113.7892 107.6742 111.4267 108.9942 109.8656 104.6343 121.3692 116.0782 122.5524 125.3799 119.0499 115.5555 111.198 111.7905 110.7292 108.2462 106.5998 108.0744 114.3407 107.4301 109.979 109.7216 110.1318 104.7675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 10 10 10 17 17 17 1 1 1 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 6 6 9 9 6 6 6 8 8 8 7 7 7 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 12 13 11 12 13 14 15 16 14 15 16 5 10 17 5 10 17 6 18 19 6 18 19 6 18 19 8 26 27 8 26 27 8 26 27 7 20 21 7 20 21 7 20 21 8 9 8 9 8 9 10 22 10 22 23 24 25 23 24 25 4 26 27 4 26 27 -54.8899 179.8227 57.7327 124.3165 -0.971 -123.061 9.5389 -111.1375 137.9874 -169.6513 69.6723 -41.2028 -76.3395 162.2003 34.1619 102.8425 -18.6177 -146.6561 -71.8381 169.3345 54.8751 55.6842 -63.1433 -177.6026 175.284 56.4565 -58.0028 79.0423 -158.9372 -45.4581 -40.3446 81.6759 -164.8451 -155.0183 -32.9978 80.4812 -42.7094 -163.6255 82.176 71.5453 -49.3708 -163.5694 -168.8783 70.2056 -43.9929 14.6372 -165.2216 134.812 -45.0468 -111.0789 69.0622 0.2164 -178.3225 -179.934 1.5271 -55.5363 -176.6483 62.7843 124.6067 3.4946 -117.0727 14.5144 -106.2438 138.9336 -166.9014 72.3404 -42.4822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 235 A 235 A 399 235 557.9194593818 27 1.00e+00 60 F Berny optimization. local minimum Step number 10 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00382 0.00556 0.00773 0.01161 0.01219 0.01260 0.01367 0.01681 0.01737 0.02956 0.03159 0.03575 0.04189 0.04497 0.05085 0.05661 0.05773 0.06221 0.06411 0.06955 0.07117 0.07297 0.07742 0.07854 0.08036 0.08711 0.09624 0.09753 0.10279 0.12177 0.13649 0.15568 0.15901 0.15976 0.15997 0.16000 0.16006 0.16017 0.16037 0.16069 0.16202 0.18884 0.19174 0.21347 0.23191 0.24872 0.25120 0.27115 0.28571 0.29668 0.31051 0.32124 0.32564 0.33316 0.33643 0.33690 0.33772 0.33929 0.33991 0.34047 0.34078 0.34117 0.34246 0.34281 0.34403 0.34609 0.34945 0.35007 0.35144 0.35469 0.36180 0.36863 0.39956 0.55301 -1.48907425e-09 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.77339 2.75905 2.74677 2.07308 2.05686 2.07976 2.05764 2.08888 2.06960 3.01904 2.89264 2.07146 2.87062 2.06658 2.06311 2.84856 2.07138 2.07773 2.52979 2.83127 2.84052 2.05320 2.06969 2.06085 2.06911 2.07260 2.07187 2.07229 2.08870 2.12219 1.92139 1.99446 1.87616 1.93524 1.81834 1.90892 1.99513 1.83081 1.94643 1.88660 1.97598 1.81200 1.82010 2.06682 1.88115 1.90312 1.81929 1.95323 1.97325 1.78910 1.93660 1.92486 1.95656 1.87380 1.98429 1.87734 1.94545 1.90401 1.91786 1.82734 2.11654 2.02684 2.13980 2.19069 2.07786 2.01430 1.94101 1.95145 1.93205 1.88842 1.86042 1.88713 2.00140 1.87288 1.91828 1.91246 1.92156 1.82870 -0.94983 -3.14089 1.02032 2.19146 0.00041 -2.12157 0.27742 -1.78591 2.54680 -2.86387 1.35599 -0.59448 -1.35702 2.80787 0.56940 1.78426 -0.33403 -2.57250 -1.26471 2.94655 0.95080 0.95887 -1.11305 -3.10880 3.04735 0.97542 -1.02033 1.40347 -2.75110 -0.77206 -0.67202 1.45660 -2.84755 -2.67544 -0.54682 1.43221 -0.76172 -2.87183 1.41761 1.22967 -0.88044 -2.87418 -2.96665 1.20644 -0.78731 0.28125 -2.85542 2.37634 -0.76033 -1.91279 1.23372 -0.00152 -3.11370 3.13483 0.02264 -0.96610 -3.07924 1.09867 2.18049 0.06735 -2.03792 0.22824 -1.87870 2.40204 -2.94181 1.23443 -0.76801 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 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0.00004 0.00002 0.00000 0.00003 0.00002 0.00001 0.00004 0.00003 0.00001 0.00001 0.00001 0.00008 0.00008 0.00009 0.00012 0.00012 0.00012 -0.00010 -0.00013 -0.00013 -0.00017 -0.00019 -0.00019 -0.00010 -0.00013 -0.00012 0.00013 0.00009 0.00015 0.00011 0.00016 0.00012 -0.00004 -0.00002 0.00001 0.00002 -0.00006 -0.00006 -0.00006 -0.00010 -0.00010 -0.00010 -0.00006 -0.00008 -0.00006 -0.00007 -0.00009 -0.00007 -0.00001 -0.00002 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00007 0.00003 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00003 0.00000 -0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00003 -0.00004 -0.00000 0.00000 0.00003 -0.00001 0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00014 0.00011 0.00015 0.00012 0.00009 0.00013 -0.00006 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00004 -0.00005 0.00000 -0.00006 -0.00007 -0.00002 0.00004 0.00003 0.00003 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00004 0.00005 0.00005 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00002 0.00005 0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00003 -0.00006 0.00000 -0.00007 -0.00000 0.00006 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00005 0.00006 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00006 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00002 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00017 0.00013 0.00019 0.00014 0.00009 0.00015 -0.00016 -0.00018 -0.00015 -0.00012 -0.00014 -0.00012 -0.00004 -0.00001 -0.00006 -0.00008 -0.00004 -0.00010 0.00005 0.00007 0.00005 0.00002 0.00004 0.00003 0.00003 0.00005 0.00004 0.00005 0.00006 0.00006 0.00010 0.00011 0.00011 0.00011 0.00012 0.00012 -0.00012 -0.00011 -0.00012 -0.00015 -0.00015 -0.00015 -0.00011 -0.00011 -0.00011 0.00010 0.00012 0.00009 0.00011 0.00009 0.00012 0.00002 0.00003 -0.00000 0.00001 -0.00007 -0.00007 -0.00007 -0.00005 -0.00005 -0.00004 -0.00012 -0.00015 -0.00012 -0.00013 -0.00016 -0.00013 2.77338 2.75904 2.74677 2.07308 2.05686 2.07976 2.05764 2.08888 2.06960 3.01906 2.89264 2.07145 2.87061 2.06658 2.06310 2.84856 2.07137 2.07774 2.52979 2.83127 2.84052 2.05321 2.06968 2.06086 2.06911 2.07260 2.07187 2.07230 2.08870 2.12218 1.92141 1.99444 1.87614 1.93527 1.81835 1.90889 1.99514 1.83081 1.94641 1.88662 1.97600 1.81198 1.82006 2.06682 1.88118 1.90311 1.81928 1.95325 1.97324 1.78908 1.93659 1.92486 1.95657 1.87383 1.98426 1.87735 1.94546 1.90402 1.91787 1.82734 2.11652 2.02685 2.13980 2.19071 2.07786 2.01428 1.94100 1.95145 1.93206 1.88842 1.86043 1.88713 2.00141 1.87290 1.91828 1.91245 1.92155 1.82868 -0.94966 -3.14076 1.02051 2.19159 0.00050 -2.12142 0.27726 -1.78609 2.54665 -2.86399 1.35585 -0.59460 -1.35706 2.80786 0.56934 1.78419 -0.33407 -2.57260 -1.26466 2.94661 0.95085 0.95890 -1.11301 -3.10877 3.04738 0.97547 -1.02029 1.40351 -2.75104 -0.77200 -0.67192 1.45671 -2.84744 -2.67534 -0.54670 1.43233 -0.76184 -2.87194 1.41749 1.22952 -0.88058 -2.87433 -2.96675 1.20633 -0.78742 0.28135 -2.85530 2.37643 -0.76021 -1.91270 1.23384 -0.00149 -3.11367 3.13483 0.02265 -0.96617 -3.07931 1.09861 2.18044 0.06731 -2.03797 0.22812 -1.87886 2.40192 -2.94194 1.23427 -0.76815 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000358 0.000101 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.917978e-09 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 11 12 13 14 15 16 5 10 17 6 18 19 7 20 21 8 9 10 22 23 24 25 26 27 1.4676 1.46 1.4535 1.097 1.0884 1.1006 1.0889 1.1054 1.0952 1.5976 1.5307 1.0962 1.5191 1.0936 1.0917 1.5074 1.0961 1.0995 1.3387 1.4982 1.5031 1.0865 1.0952 1.0906 1.0949 1.0968 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 10 4 4 4 6 6 18 5 5 5 7 7 20 6 6 8 7 7 10 7 7 7 23 23 24 4 4 4 8 8 26 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 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 4 11 12 13 12 13 13 14 15 16 15 16 16 5 10 17 10 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 9 9 10 22 22 23 24 25 24 25 25 8 26 27 26 27 27 118.7337 119.6735 121.5928 110.0873 114.2739 107.4959 110.8813 104.1834 109.3731 114.3126 104.898 111.5223 108.0945 113.2155 103.8197 104.2839 118.4199 107.7819 109.0406 104.2377 111.9119 113.0587 102.5081 110.9591 110.2866 112.1025 107.3609 113.6914 107.5639 111.4658 109.0919 109.8853 104.6991 121.2686 116.1293 122.6015 125.5171 119.0524 115.411 111.2116 111.8098 110.6986 108.1986 106.5943 108.1248 114.672 107.3078 109.9094 109.5758 110.0974 104.7767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 10 10 10 17 17 17 1 1 1 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 6 6 9 9 6 6 6 8 8 8 7 7 7 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 12 13 11 12 13 14 15 16 14 15 16 5 10 17 5 10 17 6 18 19 6 18 19 6 18 19 8 26 27 8 26 27 8 26 27 7 20 21 7 20 21 7 20 21 8 9 8 9 8 9 10 22 10 22 23 24 25 23 24 25 4 26 27 4 26 -54.4215 -179.9596 58.46 125.5613 0.0232 -121.5572 15.8949 -102.325 145.9212 -164.0876 77.6925 -34.0613 -77.7516 160.8791 32.6242 102.2307 -19.1386 -147.3934 -72.4626 168.8246 54.4767 54.9395 -63.7733 -178.1212 174.6001 55.8873 -58.4606 80.4127 -157.6263 -44.236 -38.5037 83.4573 -163.1525 -153.2917 -31.3307 82.0596 -43.6436 -164.5437 81.2231 70.4547 -50.4454 -164.6786 -169.9763 69.1237 -45.1095 16.1145 -163.6033 136.1542 -43.5637 -109.595 70.6871 -0.0868 -178.4019 179.6124 1.2974 -55.3534 -176.4274 62.9493 124.9329 3.8589 -116.7644 13.0772 -107.6418 137.6267 -168.5535 70.7275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.107 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-0.000387087 0.000109352 -0.000162803 -0.000108140 0.000020813 0.000043019 -0.000145717 -0.000038323 -0.000223705 0.000000267 0.000243268 -0.000039106 -0.000129121 0.000010018 -0.000116656 0.000048985 0.000275025 -0.000203894 0.000631774 -0.000126089 -0.000123561 0.000007327 -0.000092823 -0.000014421 -0.000009295 -0.000010600 0.000049342 -0.000045219 0.000078209 0.000062155 0.000055553 0.000051828 -0.000004580 0.000090279 -0.000556248 -0.000129636 0.000278794 -0.000284843 -0.000145142 0.000197751 -0.000048730 0.000032590 0.000030540 -0.000037115 -0.000073903 -0.000123444 -0.000009047 0.000082143 0.000076467 -0.000079531 0.000065916 -0.000029638 -0.000044130 0.000008511 0.000191871 -0.000027061 0.000128191 -0.000034800 0.000045031 -0.000064253 -0.000116998 -0.000160277 0.000479094 -0.000326491 -0.000019353 -0.000006329 -0.000054529 0.000000195 -0.000032430 -0.000031019 0.000078582 0.000074258 -0.000018318 0.000651254 0.000193265 7 -390.951937588 PT1715.400S 2025-12-11T18:28:04.000 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.268753 -0.474015 -0.470472 -0.252482 -0.276642 -0.311627 0.096957 -0.173529 -0.442189 -0.280976 0.233310 0.206795 0.240286 0.206031 0.240008 0.235221 0.213217 0.212952 0.177345 0.193593 0.149390 0.157622 0.156628 0.164203 0.171815 0.195650 0.162157 1.00000 -10.54089 -10.44704 -10.43758 -10.43328 -10.42885 -10.40468 -10.39360 -10.38941 -10.37683 -10.35265 -1.07742 -1.00382 -0.94409 -0.93175 -0.91617 -0.85580 -0.79688 -0.79249 -0.73208 -0.68809 -0.67807 -0.65684 -0.62875 -0.62291 -0.60526 -0.59306 -0.58738 -0.58432 -0.57576 -0.56196 -0.55389 -0.54132 -0.53027 -0.51029 -0.50189 -0.48469 -0.46793 -0.38137 -0.28150 -0.10388 -0.07464 -0.04516 -0.02682 -0.01855 -0.00760 -0.00300 -0.00005 0.00322 0.01824 0.02576 0.03661 0.04098 0.04901 0.05462 0.06425 0.07225 0.07677 0.08248 0.08959 0.09154 0.12122 0.13016 0.14518 0.15929 0.18361 0.21830 0.29863 0.33016 0.34929 0.36006 0.36862 0.38366 0.39887 0.42864 0.43212 0.44500 0.45946 0.47596 0.48416 0.50124 0.50877 0.52092 0.53791 0.55178 0.56894 0.58564 0.59168 0.60867 0.61886 0.63017 0.65422 0.67297 0.68133 0.69509 0.69640 0.71708 0.72656 0.72750 0.73305 0.74516 0.75627 0.76305 0.77804 0.78636 0.79645 0.80707 0.81277 0.82009 0.82539 0.83569 0.83885 0.86419 0.93036 0.94552 0.99805 1.04935 1.07965 1.10001 1.11422 1.14550 1.18289 1.20078 1.24463 1.28979 1.30571 1.34814 1.38622 1.43792 1.48835 1.49271 1.53904 1.54564 1.56563 1.58740 1.61561 1.61909 1.65438 1.66944 1.67345 1.68426 1.71039 1.72800 1.73049 1.74682 1.77656 1.78746 1.81907 1.83514 1.85025 1.86389 1.89412 1.91277 1.92217 1.93290 1.94269 1.94676 1.96170 1.97120 1.98562 1.99501 2.00677 2.02228 2.04218 2.05780 2.07755 2.08071 2.09294 2.12570 2.15152 2.16126 2.18276 2.20762 2.22980 2.23877 2.24862 2.28513 2.30706 2.31804 2.32643 2.35268 2.38430 2.39863 2.41505 2.43901 2.45986 2.46620 2.49751 2.51632 2.54922 2.57800 2.58876 2.60611 2.62972 2.64005 2.65152 2.67334 2.68306 2.69360 2.71003 2.71162 2.74192 2.76301 2.78785 2.79309 2.84062 2.86478 2.89627 3.02390 3.03434 3.08071 3.10925 3.15935 3.19310 3.19889 3.24771 3.26260 3.26962 3.28308 3.32441 3.33481 3.34988 3.36434 3.38071 3.38658 3.42350 4.04012 4.12620 4.24742 4.31354 4.33744 4.41155 4.46252 4.50520 4.60395 4.64465 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.264628 -0.471427 -0.469931 -0.251880 -0.278897 -0.310820 0.100877 -0.175009 -0.442793 -0.280061 0.231814 0.206957 0.239723 0.208421 0.241681 0.231262 0.212105 0.213770 0.177783 0.192734 0.150680 0.157646 0.157337 0.164232 0.171374 0.195792 0.162002 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3174 -0.0640 -0.8166 5.3801 -36.5872 -51.9489 -52.5832 0.5409 2.4423 1.0662 10.4525 -4.9091 -5.5434 0.5409 2.4423 1.0662 -39.3404 -3.1324 -0.9898 -3.5934 3.9283 -14.5334 -10.9780 -0.7299 0.3453 -2.7836 -1073.3427 -381.7060 -332.5010 -10.5059 15.5578 2.8293 5.3885 10.4466 1.7072 -253.0903 -258.3708 -122.0220 3.6116 9.7844 0.9408 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -390.9519376 6.399E-9 2.894E-6 7.1230658,-2.9866549,-4.136411,-1.5858954,2.901427,-0.3448442 C01 [X(C10H17)] -2.0175677 0.3636691 -0.5269088 -0.000008709 -0.000006655 -0.000001884 0.000010103 0.000000554 -0.000007558 0.000005528 0.000003912 -0.000005222 -0.000000333 0.000010978 0.000004415 -0.000000331 -0.000002404 0.000000491 -0.000000771 0.000001679 -0.000000070 -0.000000463 -0.000000879 -0.000001570 0.000000259 0.000003911 -0.000001944 -0.000000310 -0.000000668 -0.000002538 0.000002127 -0.000000247 0.000002526 -0.000002807 -0.000002337 0.000001464 -0.000000660 -0.000000592 0.000001662 -0.000002356 0.000001309 0.000004589 -0.000003152 -0.000001024 0.000001775 -0.000001361 -0.000000358 0.000003263 -0.000000493 0.000001555 0.000001579 0.000003228 0.000000402 -0.000001347 0.000001515 -0.000000719 0.000000029 -0.000000373 -0.000000655 -0.000000907 -0.000000678 -0.000001444 -0.000002128 -0.000000123 -0.000001441 -0.000002128 0.000000354 0.000000913 0.000002590 -0.000001480 -0.000000875 0.000001053 0.000000715 -0.000001644 0.000001137 0.000000467 -0.000000913 -0.000000522 0.000000303 -0.000001861 0.000000355 -0.000000199 -0.000000496 0.000000888 120.107 AuxInfo=1/0/N: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/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7079,.1553,-.3935;-2.6986,1.0727,-.9688;-1.525,-1.1559,-1.009;-.935,.5663,.7668;.1808,1.5425,.1715;1.2559,.8093,-.6122;1.7398,-.4516,.0571;1.0441,-1.0234,1.0477;3.035,-1.011,-.4471;-.2543,-.5154,1.6092;-2.5009,1.2185,-2.0379;-2.7748,2.0288,-.4543;-3.6746,.5649,-.9418;-1.9471,-1.2447,-2.0088;-2.062,-1.8586,-.3459;-.4822,-1.4856,-.9499;-1.5687,1.2211,1.3763;.608,1.9913,1.0726;-.274,2.3474,-.4091;2.101,1.4962,-.7367;.925,.5856,-1.6366;1.4395,-1.9172,1.5225;2.9976,-1.1847,-1.5279;3.2867,-1.9533,.0408;3.855,-.307,-.2717;-.083,-.0926,2.6066;-.9457,-1.3502,1.7743; Gaussian 16 GINC-EXP-5-22 CLIN7 IRC A ES64L-G16RevC.01 75 C1[X(C10H17)] 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 0 120.107 AuxInfo=1/0/N: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/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7079,.1553,-.3935;-2.6986,1.0727,-.9688;-1.525,-1.1559,-1.009;-.935,.5663,.7668;.1808,1.5425,.1715;1.2559,.8093,-.6122;1.7398,-.4516,.0571;1.0441,-1.0234,1.0477;3.035,-1.011,-.4471;-.2543,-.5154,1.6092;-2.5009,1.2185,-2.0379;-2.7748,2.0288,-.4543;-3.6746,.5649,-.9418;-1.9471,-1.2447,-2.0088;-2.062,-1.8586,-.3459;-.4822,-1.4856,-.9499;-1.5687,1.2211,1.3763;.608,1.9913,1.0726;-.274,2.3474,-.4091;2.101,1.4962,-.7367;.925,.5856,-1.6366;1.4395,-1.9172,1.5225;2.9976,-1.1847,-1.5279;3.2867,-1.9533,.0408;3.855,-.307,-.2717;-.083,-.0926,2.6066;-.9457,-1.3502,1.7743; IRC A 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 2 3 4 11 12 13 14 15 16 5 10 17 6 18 19 7 20 21 8 9 10 22 23 24 25 26 27 1.4676 1.46 1.4535 1.097 1.0884 1.1006 1.0889 1.1054 1.0952 1.5976 1.5307 1.0962 1.5191 1.0936 1.0917 1.5074 1.0961 1.0995 1.3387 1.4982 1.5031 1.0865 1.0952 1.0906 1.0949 1.0968 1.0964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 11 11 12 1 1 1 14 14 15 1 1 1 5 5 10 4 4 4 6 6 18 5 5 5 7 7 20 6 6 8 7 7 10 7 7 7 23 23 24 4 4 4 8 8 26 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 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 4 11 12 13 12 13 13 14 15 16 15 16 16 5 10 17 10 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 9 9 10 22 22 23 24 25 24 25 25 8 26 27 26 27 27 118.7337 119.6735 121.5928 110.0873 114.2739 107.4959 110.8813 104.1834 109.3731 114.3126 104.898 111.5223 108.0945 113.2155 103.8197 104.2839 118.4199 107.7819 109.0406 104.2377 111.9119 113.0587 102.5081 110.9591 110.2866 112.1025 107.3609 113.6914 107.5639 111.4658 109.0919 109.8853 104.6991 121.2686 116.1293 122.6015 125.5171 119.0524 115.411 111.2116 111.8098 110.6986 108.1986 106.5943 108.1248 114.672 107.3078 109.9094 109.5758 110.0974 104.7767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 10 10 10 17 17 17 1 1 1 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 6 6 9 9 6 6 6 8 8 8 7 7 7 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 12 13 11 12 13 14 15 16 14 15 16 5 10 17 5 10 17 6 18 19 6 18 19 6 18 19 8 26 27 8 26 27 8 26 27 7 20 21 7 20 21 7 20 21 8 9 8 9 8 9 10 22 10 22 23 24 25 23 24 25 4 26 27 4 26 27 -54.4215 -179.9596 58.46 125.5613 0.0232 -121.5572 15.8949 -102.325 145.9212 -164.0876 77.6925 -34.0613 -77.7516 160.8791 32.6242 102.2307 -19.1386 -147.3934 -72.4626 168.8246 54.4767 54.9395 -63.7733 -178.1212 174.6001 55.8873 -58.4606 80.4127 -157.6263 -44.236 -38.5037 83.4573 -163.1525 -153.2917 -31.3307 82.0596 -43.6436 -164.5437 81.2231 70.4547 -50.4454 -164.6786 -169.9763 69.1237 -45.1095 16.1145 -163.6033 136.1542 -43.5637 -109.595 70.6871 -0.0868 -178.4019 179.6124 1.2974 -55.3534 -176.4274 62.9493 124.9329 3.8589 -116.7644 13.0772 -107.6418 137.6267 -168.5535 70.7275 -44.0039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00077 0.00159 0.00226 0.00327 0.00451 0.00857 0.01143 0.01490 0.01669 0.02095 0.02625 0.03109 0.03353 0.03653 0.03901 0.04180 0.04361 0.04549 0.04656 0.04822 0.05071 0.05285 0.05410 0.05643 0.05853 0.06757 0.07505 0.07997 0.08480 0.09063 0.10410 0.10671 0.11656 0.12099 0.12194 0.12325 0.12574 0.12724 0.14152 0.14623 0.14694 0.15118 0.17526 0.17937 0.19096 0.19719 0.21018 0.21809 0.24029 0.26499 0.27370 0.30582 0.31022 0.32229 0.32932 0.33022 0.33213 0.33397 0.33621 0.33739 0.34087 0.34164 0.34210 0.34351 0.34533 0.34885 0.35094 0.35200 0.35530 0.35955 0.36049 0.36445 0.36987 0.39902 0.59144 Angle between quadratic step and forces= 68.74 degrees. 1 2 0.00078533 0.00000082 0.00000083 0.00000002 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.77339 2.75905 2.74677 2.07308 2.05686 2.07976 2.05764 2.08888 2.06960 3.01904 2.89264 2.07146 2.87062 2.06658 2.06311 2.84856 2.07138 2.07773 2.52979 2.83127 2.84052 2.05320 2.06969 2.06085 2.06911 2.07260 2.07187 2.07229 2.08870 2.12219 1.92139 1.99446 1.87616 1.93524 1.81834 1.90892 1.99513 1.83081 1.94643 1.88660 1.97598 1.81200 1.82010 2.06682 1.88115 1.90312 1.81929 1.95323 1.97325 1.78910 1.93660 1.92486 1.95656 1.87380 1.98429 1.87734 1.94545 1.90401 1.91786 1.82734 2.11654 2.02684 2.13980 2.19069 2.07786 2.01430 1.94101 1.95145 1.93205 1.88842 1.86042 1.88713 2.00140 1.87288 1.91828 1.91246 1.92156 1.82870 -0.94983 -3.14089 1.02032 2.19146 0.00041 -2.12157 0.27742 -1.78591 2.54680 -2.86387 1.35599 -0.59448 -1.35702 2.80787 0.56940 1.78426 -0.33403 -2.57250 -1.26471 2.94655 0.95080 0.95887 -1.11305 -3.10880 3.04735 0.97542 -1.02033 1.40347 -2.75110 -0.77206 -0.67202 1.45660 -2.84755 -2.67544 -0.54682 1.43221 -0.76172 -2.87183 1.41761 1.22967 -0.88044 -2.87418 -2.96665 1.20644 -0.78731 0.28125 -2.85542 2.37634 -0.76033 -1.91279 1.23372 -0.00152 -3.11370 3.13483 0.02264 -0.96610 -3.07924 1.09867 2.18049 0.06735 -2.03792 0.22824 -1.87870 2.40204 -2.94181 1.23443 -0.76801 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00009 0.00001 0.00009 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00008 -0.00005 -0.00002 0.00049 -0.00004 -0.00047 0.00025 0.00010 -0.00036 0.00003 0.00007 -0.00007 0.00007 0.00001 -0.00011 -0.00008 -0.00001 0.00005 0.00001 0.00000 0.00002 0.00006 -0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00003 -0.00000 0.00002 -0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00000 -0.00004 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00259 0.00188 0.00270 0.00276 0.00205 0.00287 -0.00011 -0.00026 -0.00013 -0.00028 -0.00043 -0.00031 -0.00058 -0.00053 -0.00059 -0.00041 -0.00036 -0.00042 -0.00005 -0.00003 -0.00001 -0.00010 -0.00008 -0.00007 -0.00007 -0.00005 -0.00004 0.00013 0.00016 0.00015 0.00023 0.00026 0.00025 0.00021 0.00024 0.00023 -0.00005 -0.00003 -0.00002 -0.00008 -0.00005 -0.00005 -0.00009 -0.00007 -0.00006 0.00007 0.00010 0.00005 0.00007 0.00005 0.00007 0.00004 0.00005 0.00001 0.00003 -0.00008 -0.00007 -0.00007 -0.00005 -0.00005 -0.00004 -0.00020 -0.00025 -0.00021 -0.00021 -0.00026 -0.00022 -0.00002 -0.00001 0.00002 -0.00009 0.00001 0.00009 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00008 -0.00005 -0.00002 0.00049 -0.00004 -0.00047 0.00025 0.00010 -0.00036 0.00003 0.00007 -0.00007 0.00007 0.00001 -0.00011 -0.00008 -0.00001 0.00005 0.00001 0.00000 0.00002 0.00006 -0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00003 -0.00000 0.00002 -0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00000 -0.00004 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00259 0.00188 0.00270 0.00276 0.00205 0.00287 -0.00011 -0.00026 -0.00013 -0.00028 -0.00043 -0.00031 -0.00058 -0.00053 -0.00059 -0.00041 -0.00036 -0.00042 -0.00005 -0.00003 -0.00001 -0.00010 -0.00008 -0.00007 -0.00007 -0.00005 -0.00004 0.00013 0.00016 0.00015 0.00023 0.00026 0.00025 0.00021 0.00024 0.00023 -0.00005 -0.00003 -0.00002 -0.00008 -0.00005 -0.00005 -0.00009 -0.00007 -0.00006 0.00007 0.00010 0.00005 0.00007 0.00005 0.00007 0.00004 0.00005 0.00001 0.00003 -0.00008 -0.00007 -0.00007 -0.00005 -0.00005 -0.00004 -0.00020 -0.00025 -0.00021 -0.00021 -0.00026 -0.00022 2.77336 2.75904 2.74678 2.07299 2.05687 2.07984 2.05763 2.08887 2.06962 3.01904 2.89266 2.07144 2.87061 2.06659 2.06311 2.84856 2.07137 2.07774 2.52979 2.83128 2.84051 2.05321 2.06968 2.06086 2.06911 2.07260 2.07187 2.07237 2.08864 2.12217 1.92187 1.99442 1.87569 1.93550 1.81844 1.90857 1.99517 1.83088 1.94636 1.88668 1.97599 1.81188 1.82002 2.06681 1.88120 1.90313 1.81930 1.95325 1.97330 1.78907 1.93660 1.92484 1.95655 1.87381 1.98426 1.87734 1.94546 1.90401 1.91789 1.82733 2.11652 2.02686 2.13979 2.19073 2.07785 2.01426 1.94100 1.95145 1.93206 1.88842 1.86043 1.88713 2.00143 1.87291 1.91827 1.91245 1.92154 1.82868 -0.94725 -3.13901 1.02302 2.19422 0.00246 -2.11870 0.27731 -1.78617 2.54667 -2.86415 1.35556 -0.59479 -1.35761 2.80734 0.56881 1.78385 -0.33439 -2.57292 -1.26476 2.94652 0.95078 0.95877 -1.11313 -3.10887 3.04727 0.97536 -1.02037 1.40359 -2.75094 -0.77192 -0.67179 1.45686 -2.84730 -2.67524 -0.54659 1.43244 -0.76178 -2.87186 1.41759 1.22959 -0.88049 -2.87423 -2.96673 1.20637 -0.78737 0.28132 -2.85532 2.37639 -0.76026 -1.91275 1.23380 -0.00147 -3.11365 3.13484 0.02267 -0.96618 -3.07931 1.09860 2.18044 0.06730 -2.03797 0.22804 -1.87896 2.40183 -2.94202 1.23416 -0.76824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.005695 0.000785 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.836382e-08 6-31G(d,p) (6D, 7F) 235 A 235 A 235 399 235 38 38 557.4460563511 27 27 27 1.00e+00 60 F 0.000000 1.467614 0.000000 1.460026 2.519083 0.000000 1.453526 2.525620 2.543216 0.000000 2.410594 3.132427 3.403668 1.597607 0.000000 3.043000 3.979264 3.428261 2.600190 1.519065 0.000000 3.529652 4.803702 3.505949 2.948681 2.533760 1.507391 0.000000 3.322714 4.740027 3.293634 2.554094 2.845495 2.481775 1.338708 0.000000 4.884530 6.122762 4.596751 4.441056 3.879362 2.550724 1.498245 2.489619 0.000000 2.563914 3.891296 2.979918 1.530717 2.547757 2.995066 2.527763 1.503137 3.910740 0.000000 2.112648 1.097028 2.765721 3.277781 3.489742 4.039010 5.016221 5.207185 6.176400 4.621144 0.000000 2.156849 1.088445 3.465917 2.648522 3.060022 4.214064 5.176457 5.114334 6.557000 4.133247 1.799829 0.000000 2.082378 1.100559 2.754411 3.228754 4.130360 4.947580 5.598885 5.361687 6.909955 4.401480 1.733888 1.786246 0.000000 2.150893 2.648911 1.088857 3.465301 4.129229 4.053264 4.300089 4.282382 5.226390 4.060449 2.524915 3.717208 2.719803 0.000000 2.045340 3.063563 1.105387 2.896318 4.106764 4.265850 4.073851 3.505436 5.168035 2.982360 3.538945 3.953715 2.971307 1.776270 0.000000 2.122343 3.384865 1.095186 2.713394 3.296427 2.898589 2.649680 2.556125 3.584558 2.746284 3.545577 4.225217 3.794179 1.823510 1.731953 0.000000 2.070627 2.607289 3.367765 1.096167 2.148337 3.478753 3.934967 3.460123 5.431456 2.190208 3.539177 2.336285 3.199894 4.205007 3.562834 3.730593 0.000000 3.299127 3.993137 4.334524 2.122513 1.093588 2.157648 2.877455 3.046168 4.148914 2.704614 4.465239 3.711668 4.943090 5.147414 4.895219 4.167478 2.328825 0.000000 2.619534 2.795912 3.768104 2.234292 1.091750 2.178876 3.479566 3.901583 4.714869 3.502804 2.981066 2.521412 3.876329 4.273426 4.570763 3.876586 2.476366 1.760784 0.000000 4.052620 4.823845 4.500644 3.513200 2.124616 1.096126 2.134151 3.263350 2.691181 3.885506 4.790403 4.912884 5.853844 5.051586 5.360817 3.950925 4.243399 2.397387 2.544076 0.000000 2.943303 3.716738 3.070755 3.039210 2.176888 1.099489 2.146758 3.131903 2.901056 3.624707 3.506964 4.143586 4.651915 3.426102 4.069749 2.596546 3.962302 3.068613 2.459354 1.738384 0.000000 4.227575 5.680592 3.971888 3.518126 3.921543 3.467644 2.094110 1.086509 2.691872 2.200350 6.167308 6.102344 6.195755 4.938730 3.969252 3.160979 4.349586 4.021141 4.985359 4.146392 4.063074 0.000000 5.022394 6.152664 4.552336 4.878258 4.273139 2.801450 2.152135 3.236593 1.095231 4.567737 6.022416 6.693257 6.922673 4.968447 5.239396 3.540343 5.922203 4.749662 4.942759 2.935516 2.727900 3.502686 0.000000 5.438830 6.782275 4.988956 4.969771 4.678033 3.490376 2.155956 2.628219 1.090557 4.131138 6.919366 7.269365 7.467694 5.665281 5.363505 3.924899 5.952690 4.878473 5.601521 3.729553 3.851904 2.368303 1.770565 0.000000 5.583481 6.733476 5.496257 4.978574 4.137266 2.849164 2.145517 3.186746 1.094924 4.524196 6.770881 7.031634 7.609553 6.128782 6.117589 4.545442 5.870898 4.199086 4.910568 2.558212 3.353296 3.412748 1.755948 1.769491 0.000000 3.420902 4.580644 4.035180 2.131886 2.944940 3.600978 3.154572 2.137070 4.459909 1.096773 5.397851 4.595132 5.091485 5.109213 3.968957 3.840352 2.333794 2.678272 3.883898 4.297860 4.413740 2.611969 5.270354 4.626068 4.882532 0.000000 2.747170 4.057985 2.849598 2.165215 3.493603 3.899468 3.311778 2.143374 4.571162 1.096384 4.852829 4.441849 4.300215 3.914807 2.449510 2.766625 2.675422 3.751211 4.346339 4.867131 4.345256 2.464513 5.145974 4.613193 5.321776 1.737343 0.000000 C10H17(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 0 120.107 AuxInfo=1/0/N: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/rA:27nC0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7194,-.1823,-.2785;-2.9742,.5733,-.3702;-1.2833,-.9615,-1.4336;-.9423,-.1404,.9491;-.1943,1.2702,.8941;.929,1.3086,-.1278;1.7972,.0763,-.1201;1.3968,-1.052,.4787;3.1211,.1976,-.8109;.0898,-1.2436,1.196;-2.9519,1.236,-1.2442;-3.2293,1.1281,.5308;-3.777,-.1446,-.5965;-1.787,-.7042,-2.364;-1.5379,-2.0076,-1.1833;-.1917,-.972,-1.5223;-1.6433,-.0414,1.7859;.2102,1.3634,1.9058;-.907,2.0849,.7518;1.5486,2.1851,.0945;.5444,1.4888,-1.1419;2.0623,-1.9108,.4851;2.9983,.5286,-1.8477;3.6629,-.7488,-.8175;3.7487,.9459,-.316;.2672,-1.2883,2.2774;-.3396,-2.22,.9424; 2.2128832 0.9097353 0.8857592 1 -390.951937588 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 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=401492890. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.91D-15 1.19D-09 XBig12= 7.87D+01 4.39D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.91D-15 1.19D-09 XBig12= 5.62D+00 6.87D-01. 81 vectors produced by pass 2 Test12= 8.91D-15 1.19D-09 XBig12= 3.37D-02 2.29D-02. 81 vectors produced by pass 3 Test12= 8.91D-15 1.19D-09 XBig12= 7.14D-05 1.05D-03. 81 vectors produced by pass 4 Test12= 8.91D-15 1.19D-09 XBig12= 8.05D-08 2.50D-05. 43 vectors produced by pass 5 Test12= 8.91D-15 1.19D-09 XBig12= 7.60D-11 8.00D-07. 4 vectors produced by pass 6 Test12= 8.91D-15 1.19D-09 XBig12= 7.08D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 452 with 84 vectors. Isotropic polarizability for W= 0.000000 101.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1444.600S 2025-12-11T18:29:35.000 -10.54089 -10.44704 -10.43758 -10.43328 -10.42885 -10.40468 -10.39360 -10.38941 -10.37682 -10.35265 -1.07742 -1.00382 -0.94409 -0.93175 -0.91617 -0.85580 -0.79688 -0.79249 -0.73208 -0.68809 -0.67807 -0.65684 -0.62875 -0.62291 -0.60526 -0.59306 -0.58738 -0.58432 -0.57576 -0.56196 -0.55389 -0.54132 -0.53027 -0.51029 -0.50189 -0.48469 -0.46793 -0.38137 -0.28150 -0.10388 -0.07464 -0.04516 -0.02682 -0.01855 -0.00760 -0.00300 -0.00005 0.00322 0.01824 0.02576 0.03661 0.04098 0.04901 0.05462 0.06425 0.07225 0.07677 0.08248 0.08959 0.09154 0.12122 0.13016 0.14518 0.15929 0.18361 0.21830 0.29863 0.33016 0.34929 0.36006 0.36862 0.38366 0.39887 0.42864 0.43212 0.44500 0.45946 0.47596 0.48416 0.50124 0.50877 0.52092 0.53791 0.55178 0.56894 0.58564 0.59168 0.60867 0.61886 0.63017 0.65422 0.67297 0.68133 0.69509 0.69640 0.71708 0.72656 0.72750 0.73305 0.74516 0.75627 0.76305 0.77804 0.78636 0.79645 0.80707 0.81277 0.82009 0.82539 0.83569 0.83885 0.86419 0.93036 0.94552 0.99805 1.04935 1.07965 1.10001 1.11422 1.14550 1.18289 1.20078 1.24463 1.28979 1.30571 1.34814 1.38622 1.43792 1.48835 1.49271 1.53904 1.54564 1.56563 1.58740 1.61561 1.61909 1.65438 1.66944 1.67345 1.68426 1.71039 1.72800 1.73049 1.74682 1.77656 1.78746 1.81907 1.83514 1.85025 1.86389 1.89412 1.91277 1.92217 1.93290 1.94269 1.94676 1.96170 1.97120 1.98562 1.99501 2.00677 2.02228 2.04218 2.05780 2.07755 2.08071 2.09294 2.12570 2.15152 2.16126 2.18276 2.20762 2.22980 2.23877 2.24862 2.28513 2.30706 2.31804 2.32643 2.35268 2.38430 2.39863 2.41505 2.43901 2.45986 2.46620 2.49751 2.51632 2.54922 2.57800 2.58876 2.60611 2.62972 2.64005 2.65152 2.67334 2.68306 2.69360 2.71003 2.71162 2.74192 2.76301 2.78785 2.79309 2.84062 2.86478 2.89627 3.02390 3.03434 3.08071 3.10925 3.15935 3.19310 3.19889 3.24771 3.26260 3.26962 3.28308 3.32441 3.33481 3.34988 3.36434 3.38071 3.38658 3.42350 4.04012 4.12620 4.24742 4.31354 4.33744 4.41155 4.46252 4.50520 4.60395 4.64465 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 C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.264628 -0.471427 -0.469931 -0.251880 -0.278897 -0.310820 0.100877 -0.175008 -0.442793 -0.280060 0.231815 0.206957 0.239723 0.208421 0.241681 0.231262 0.212105 0.213770 0.177783 0.192734 0.150680 0.157646 0.157337 0.164232 0.171374 0.195791 0.162002 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.264628 0.207068 0.211432 -0.039775 0.112655 0.032595 0.100877 -0.017362 0.050149 0.077733 1.00000 115.592 2.649 98.349 0.524 -2.225 91.376 144.193 8.479 150.639 1.867 -6.296 135.585 -5.7501 -0.0005 -0.0004 0.0006 6.5525 13.6483 61.7967 96.8569 110.3824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 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