Gaussian 16 GINC-GRA134 EWHITBU LimoneneNeutral ES64L-G16RevC.01 26-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 26 26 38 38 316 (5D, 7F) 6-311+G(d,p) 72 72 C1[X(C10H16)] C1[X(C10H16)] RB3LYP 6-311+G(d,p) FOpt # opt freq=noraman B3LYP/6-311+g(d,p) scf=qc 120.107 0 1 AuxInfo=1/0/N:8,7,9,5,1,4,2,6,10,3/CRV:1.3,4.3,8.3,9.3/rA:26nCCCCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:-1.3726,2.1418,1.0196;.0355,2.2748,.3858;.732,.9282,.2828;.4133,.2223,-1.0596;-1.1057,.2831,-.8181;2.2583,1.1331,.2723;2.8586,2.4182,-.3273;3.0731,.1824,.7908;-3.3596,1.007,-.2067;-1.8334,1.1186,-.034;2.576,2.8393,.6149;3.706,3.0613,-.2124;3.5892,1.7428,-.7208;4.1336,.3247,.7836;2.656,-.7105,1.2075;.4493,.3426,1.1325;1.2989,-.2773,-.7265;.2067,-.7615,-1.4262;-1.6792,-.4328,-1.369;-3.1495,-.0405,-.2657;-4.0873,.7699,-.9545;-3.2303,1.8888,-.7988;-2.3551,2.5478,.898;-1.1481,3.1809,1.1416;.008,2.7085,-.592;.5796,2.9119,1.0513; g16 /opt/software/gaussian/g16.c01/l1.exe "/project/6006099/ewhitbu/limonene/Gau-15802.inp" -scrdir="/project/6006099/ewhitbu/limonene/" rwf=/scratch/ewhitbu/LimoneneNeutral.rwf nosave chk=LimoneneNeutral.chk # opt freq=noraman B3LYP/6-311+g(d,p) scf=qc 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,8=3,38=5/8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,38=5/8 7//1,2,3,16 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 LimoneneNeutral 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 9 2 10 23 24 3 25 26 4 6 16 5 17 18 10 19 7 8 11 12 13 14 15 10 20 21 22 1.5498 1.5392 1.07 1.07 1.5195 1.07 1.07 1.5498 1.54 1.07 1.5392 1.07 1.07 1.3574 1.07 1.54 1.3552 1.07 1.07 1.07 1.07 1.07 1.54 1.07 1.07 1.07 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 2 2 2 10 10 23 1 1 1 3 3 25 2 2 2 4 4 6 3 3 3 5 5 17 4 4 10 3 3 7 6 6 6 11 11 12 6 6 14 10 10 10 20 20 21 1 1 5 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 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 23 24 23 24 24 3 25 26 25 26 26 4 6 16 6 16 16 5 17 18 17 18 18 10 19 19 7 8 8 11 12 13 12 13 13 14 15 15 20 21 22 21 22 22 5 9 9 92.8157 139.0448 76.8648 84.2353 141.8494 80.627 111.6026 112.6496 104.9946 108.0029 109.6766 109.881 111.5972 109.6866 108.0621 104.9832 112.5954 109.8814 92.8123 76.8677 139.0465 141.8462 84.2347 80.6266 130.0904 114.944 114.9536 120.0 120.0 120.0 83.2546 140.2154 83.2546 83.0 138.8176 83.0 120.0 120.0 120.0 83.2546 140.2154 83.2546 83.0 138.8176 83.0 130.0946 114.9428 114.9518 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 10 10 10 23 23 23 24 24 24 2 2 23 23 24 24 1 1 1 25 25 25 26 26 26 2 2 2 6 6 6 16 16 16 2 2 4 4 16 16 3 3 17 17 18 18 4 4 19 19 3 3 3 8 8 8 3 3 7 7 20 20 21 21 22 22 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 10 10 10 10 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 3 25 26 3 25 26 3 25 26 5 9 5 9 5 9 4 6 16 4 6 16 4 6 16 5 17 18 5 17 18 5 17 18 7 8 7 8 7 8 10 19 10 19 10 19 1 9 1 9 11 12 13 11 12 13 14 15 14 15 1 5 1 5 1 5 -56.2199 65.477 -174.9691 -140.6675 -18.9706 100.5834 160.934 -77.3691 42.1849 23.221 -158.0512 162.2476 -19.0247 95.4201 -85.8522 89.5219 -154.5683 -34.7938 -34.8244 81.0854 -159.14 -154.5572 -38.6474 81.1271 -56.2436 160.9133 -140.6863 -174.995 42.1618 100.5623 65.4873 -77.3559 -18.9554 -30.4577 149.5423 89.5716 -90.4284 -149.1139 30.8861 23.2468 -158.0941 95.4473 -85.8936 162.2754 -19.0655 -9.8655 171.4068 171.4755 -7.2521 79.5005 150.0 -139.5005 -100.4995 -30.0 40.4995 -179.9999 0.0001 0.0001 -179.9999 -138.9638 39.9628 150.5367 -30.5367 80.0372 -101.0362 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 326 A 316 A 488 326 538.6956156619 26 1.00e+00 60 F Berny optimization. local minimum Step number 32 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00247 0.00293 0.00345 0.00463 0.00804 0.00943 0.01277 0.01691 0.02552 0.02837 0.02995 0.03236 0.03886 0.04076 0.04725 0.04925 0.05208 0.05431 0.05880 0.06046 0.06325 0.06805 0.07126 0.07708 0.08251 0.08357 0.09493 0.10308 0.10798 0.12604 0.12955 0.14555 0.15664 0.15959 0.16044 0.16112 0.16233 0.16610 0.18403 0.19040 0.20148 0.23045 0.24348 0.25235 0.25884 0.27013 0.27466 0.28555 0.28789 0.29322 0.30096 0.31507 0.31762 0.32935 0.33806 0.36030 0.36835 0.37030 0.37084 0.37187 0.37219 0.37239 0.37252 0.37260 0.37322 0.37358 0.37826 0.38195 0.40667 0.53088 0.56824 -3.39671734e-08 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 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 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 2.89781 2.86005 2.07812 2.07334 2.91211 2.07102 2.06856 2.91784 2.87023 2.07267 2.84981 2.07105 2.07581 2.52678 2.05642 2.85352 2.52471 2.06933 2.06880 2.06256 2.05069 2.05082 2.84529 2.07258 2.06385 2.07210 1.97505 1.92111 1.91651 1.90117 1.90655 1.83837 1.93447 1.90363 1.92210 1.91129 1.92387 1.86715 1.90473 1.98076 1.87039 1.96676 1.86669 1.86814 1.96355 1.90652 1.92589 1.91366 1.90821 1.84207 2.17550 2.03151 2.07614 2.06252 2.10698 2.11367 1.94171 1.95081 1.93774 1.86248 1.88342 1.88432 2.12446 2.12146 2.03727 1.93631 1.95050 1.93897 1.88619 1.85983 1.88865 2.11826 2.02758 2.13732 -0.80013 1.30543 -2.93370 1.33160 -2.84603 -0.80198 -2.93542 -0.82986 1.21419 0.25291 -2.89590 -1.88992 1.24446 2.39374 -0.75506 1.07046 -3.00353 -0.94505 -1.03055 1.17864 -3.04606 -3.08018 -0.87099 1.18749 -0.78381 -2.91315 1.35244 -3.00097 1.15287 -0.86472 1.23408 -0.89527 -2.91286 -0.96221 2.17507 1.21391 -1.93200 -3.02200 0.11528 0.25647 -2.87679 2.38177 -0.75150 -1.88972 1.26020 0.02431 -3.10961 -3.12580 0.02346 1.09963 -0.98050 -3.08568 -2.03763 2.16543 0.06024 3.13415 -0.00696 -0.01188 3.13020 -0.99792 2.13638 -3.10428 0.03002 1.06756 -2.08133 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00007 0.00002 0.00008 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00004 -0.00004 -0.00003 -0.00003 0.00002 0.00003 0.00001 -0.00000 -0.00003 0.00001 0.00007 -0.00001 -0.00009 0.00001 0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00000 -0.00003 0.00003 0.00015 -0.00005 -0.00001 0.00012 -0.00005 -0.00017 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00006 0.00007 -0.00008 -0.00003 -0.00003 0.00005 -0.00010 -0.00010 -0.00011 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 0.00013 0.00006 0.00013 0.00006 0.00016 0.00009 0.00002 -0.00004 0.00001 0.00001 -0.00005 -0.00000 0.00004 -0.00002 0.00003 0.00003 0.00004 0.00004 -0.00000 0.00001 0.00001 0.00003 0.00004 0.00004 0.00025 0.00034 0.00025 0.00033 0.00021 0.00030 -0.00002 -0.00003 -0.00000 -0.00001 -0.00005 -0.00007 -0.00007 0.00000 -0.00006 0.00001 0.00014 -0.00008 0.00017 0.00006 -0.00017 0.00009 -0.00008 -0.00007 0.00001 0.00001 -0.00008 -0.00015 -0.00002 -0.00009 0.00004 -0.00003 -0.00003 0.00007 -0.00001 -0.00003 -0.00004 -0.00001 -0.00000 0.00004 0.00002 -0.00003 0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00006 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00003 -0.00007 0.00002 0.00002 0.00002 -0.00002 -0.00005 0.00002 0.00002 -0.00001 0.00002 0.00005 0.00000 -0.00004 -0.00003 -0.00000 -0.00001 -0.00000 -0.00007 0.00001 0.00000 0.00009 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00015 0.00006 0.00012 -0.00015 0.00006 0.00007 -0.00000 -0.00001 0.00002 -0.00000 0.00009 0.00002 -0.00003 -0.00006 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00010 -0.00007 -0.00011 -0.00005 -0.00002 -0.00006 0.00003 0.00018 0.00007 0.00022 0.00007 0.00022 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 -0.00000 0.00002 0.00002 -0.00004 -0.00003 -0.00003 -0.00009 0.00002 0.00002 -0.00004 -0.00001 0.00004 0.00002 0.00007 -0.00004 0.00001 -0.00000 -0.00014 -0.00001 -0.00015 0.00010 -0.00004 -0.00003 -0.00019 0.00011 -0.00006 -0.00013 0.00013 -0.00008 -0.00018 0.00008 -0.00013 -0.00004 -0.00002 0.00001 0.00003 -0.00007 0.00008 -0.00009 0.00007 -0.00013 0.00002 -0.00005 0.00010 -0.00000 -0.00002 -0.00005 0.00002 0.00001 0.00005 0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00003 0.00002 -0.00008 0.00003 0.00007 -0.00001 0.00000 -0.00008 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 0.00007 -0.00003 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00003 0.00002 0.00012 -0.00000 -0.00013 -0.00002 0.00000 -0.00001 0.00002 -0.00004 -0.00002 -0.00001 0.00006 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00010 -0.00003 0.00001 -0.00010 -0.00000 0.00001 -0.00001 0.00001 0.00011 0.00005 -0.00010 0.00001 -0.00010 -0.00004 -0.00001 0.00006 -0.00012 -0.00009 -0.00013 -0.00016 -0.00013 -0.00018 -0.00013 -0.00010 -0.00015 0.00016 0.00024 0.00019 0.00028 0.00023 0.00031 0.00002 -0.00004 0.00003 0.00000 -0.00006 0.00001 0.00001 -0.00005 0.00003 0.00005 0.00007 0.00000 -0.00003 -0.00002 -0.00008 0.00005 0.00006 -0.00000 0.00024 0.00037 0.00026 0.00040 0.00017 0.00030 -0.00002 -0.00017 -0.00001 -0.00016 0.00004 -0.00010 -0.00010 -0.00019 0.00005 -0.00004 0.00001 0.00005 0.00009 -0.00012 -0.00009 -0.00004 -0.00012 -0.00009 0.00002 0.00004 -0.00015 -0.00007 -0.00011 -0.00002 -0.00010 -0.00001 2.89776 2.86016 2.07812 2.07332 2.91206 2.07103 2.06857 2.91789 2.87024 2.07267 2.84983 2.07102 2.07580 2.52677 2.05642 2.85350 2.52474 2.06925 2.06883 2.06263 2.05068 2.05082 2.84522 2.07257 2.06382 2.07209 1.97504 1.92110 1.91658 1.90114 1.90653 1.83837 1.93446 1.90363 1.92209 1.91131 1.92389 1.86711 1.90476 1.98088 1.87039 1.96663 1.86667 1.86814 1.96354 1.90654 1.92586 1.91364 1.90820 1.84213 2.17552 2.03151 2.07613 2.06254 2.10694 2.11370 1.94170 1.95082 1.93784 1.86245 1.88343 1.88422 2.12446 2.12146 2.03727 1.93632 1.95060 1.93902 1.88609 1.85984 1.88856 2.11821 2.02757 2.13738 -0.80024 1.30535 -2.93383 1.33143 -2.84616 -0.80216 -2.93555 -0.82996 1.21404 0.25307 -2.89565 -1.88972 1.24474 2.39397 -0.75475 1.07048 -3.00358 -0.94502 -1.03055 1.17858 -3.04605 -3.08017 -0.87103 1.18752 -0.78375 -2.91309 1.35245 -3.00100 1.15285 -0.86480 1.23413 -0.89520 -2.91286 -0.96197 2.17544 1.21417 -1.93160 -3.02183 0.11558 0.25645 -2.87696 2.38176 -0.75165 -1.88967 1.26010 0.02421 -3.10980 -3.12576 0.02342 1.09964 -0.98045 -3.08558 -2.03775 2.16534 0.06020 3.13403 -0.00705 -0.01187 3.13024 -0.99807 2.13631 -3.10438 0.02999 1.06746 -2.08134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.000687 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.694770e-08 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 9 2 10 23 24 3 25 26 4 6 16 5 17 18 10 19 7 8 11 12 13 14 15 10 20 21 22 1.5335 1.5135 1.0997 1.0972 1.541 1.0959 1.0946 1.5441 1.5189 1.0968 1.5081 1.096 1.0985 1.3371 1.0882 1.51 1.336 1.095 1.0948 1.0915 1.0852 1.0852 1.5057 1.0968 1.0921 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 10 10 23 1 1 1 3 3 25 2 2 2 4 4 6 3 3 3 5 5 17 4 4 10 3 3 7 6 6 6 11 11 12 6 6 14 10 10 10 20 20 21 1 1 5 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 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 23 24 23 24 24 3 25 26 25 26 26 4 6 16 6 16 16 5 17 18 17 18 18 10 19 19 7 8 8 11 12 13 12 13 13 14 15 15 20 21 22 21 22 22 5 9 9 113.1619 110.0714 109.808 108.9293 109.2371 105.3309 110.8369 109.0697 110.1283 109.5087 110.2295 106.9796 109.1331 113.489 107.1656 112.6873 106.9536 107.0364 112.503 109.2353 110.3456 109.6445 109.3326 105.5428 124.6469 116.3972 118.9543 118.1739 120.7212 121.1044 111.2518 111.773 111.0243 106.7123 107.9119 107.9637 121.7224 121.5505 116.7271 110.9425 111.7551 111.0948 108.0705 106.5606 108.2119 121.3671 116.1718 122.4597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 23 23 23 24 24 24 2 2 23 23 24 24 1 1 1 25 25 25 26 26 26 2 2 2 6 6 6 16 16 16 2 2 4 4 16 16 3 3 17 17 18 18 4 4 19 19 3 3 3 8 8 8 3 3 7 7 20 20 21 21 22 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 10 10 10 10 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 3 25 26 3 25 26 3 25 26 5 9 5 9 5 9 4 6 16 4 6 16 4 6 16 5 17 18 5 17 18 5 17 18 7 8 7 8 7 8 10 19 10 19 10 19 1 9 1 9 11 12 13 11 12 13 14 15 14 15 1 5 1 5 1 -45.8438 74.7958 -168.0887 76.2949 -163.0654 -45.9499 -168.187 -47.5474 69.5681 14.4905 -165.9227 -108.2842 71.3026 137.1514 -43.2618 61.3328 -172.0898 -54.1475 -59.0461 67.5313 -174.5264 -176.4813 -49.904 68.0384 -44.9088 -166.9114 77.4893 -171.9429 66.0545 -49.5448 70.7076 -51.295 -166.8943 -55.1306 124.6223 69.5517 -110.6954 -173.1477 6.6051 14.6949 -164.8281 136.4654 -43.0576 -108.2729 72.2042 1.3929 -178.1675 -179.0954 1.3441 63.0043 -56.1784 -176.7964 -116.7476 124.0698 3.4517 179.5736 -0.3985 -0.6809 179.3471 -57.1764 122.4054 -177.8619 1.72 61.1665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.107 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -390.7831081 1.527E-9 1.362E-5 0.4236396,-0.1129076,-0.3107321,0.3785237,-0.9778584,-0.0301701 C01 [X(C10H16)] -0.1387907 0.1869268 -0.048124 0.000026174 0.000027593 0.000021425 -0.000002265 -0.000025043 -0.000004151 -0.000006971 0.000028084 0.000029387 0.000019616 -0.000018240 -0.000027987 -0.000003411 0.000000676 0.000010360 -0.000009041 0.000017914 -0.000022994 -0.000023194 0.000008576 0.000025740 0.000007157 -0.000013267 0.000010272 0.000033534 0.000009856 0.000007488 -0.000034595 -0.000025069 -0.000026193 0.000001626 -0.000022145 -0.000007297 0.000001198 0.000002229 -0.000008138 0.000025128 0.000002235 -0.000008617 -0.000003673 -0.000000771 -0.000001107 0.000001150 0.000000038 -0.000002308 0.000000632 0.000002914 -0.000006590 -0.000007771 0.000006252 0.000004742 -0.000000980 0.000005600 0.000009549 -0.000000929 0.000001820 0.000000182 -0.000001406 -0.000006124 -0.000009171 -0.000012366 0.000007189 0.000007350 -0.000004131 -0.000007481 -0.000006939 -0.000001199 0.000000329 0.000000109 -0.000000908 -0.000008523 0.000002754 -0.000000373 0.000002169 0.000001531 -0.000003004 0.000003190 0.000000604 120.107 AuxInfo=1/0/N:8,7,9,5,1,4,2,6,10,3/CRV:1.3,4.3,8.3,9.3/rA:26nCCCCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:-1.369,1.9934,.7649;.1412,2.2317,.6468;.8849,.9101,.373;.3919,.3199,-.966;-1.1093,.3694,-1.1007;2.3968,1.0424,.4336;3.0575,2.0785,-.444;3.1179,.2649,1.2462;-3.416,1.0828,-.4795;-1.9182,1.1012,-.3274;2.7361,3.0901,-.1746;2.8036,1.9382,-1.4996;4.1441,2.0354,-.3505;4.1992,.3409,1.2974;2.6497,-.4748,1.8876;.5922,.2048,1.1603;.7355,-.7172,-1.0518;.8506,.8527,-1.8101;-1.5453,-.2471,-1.8842;-3.9017,.7859,.4581;-3.7351,.3894,-1.2606;-3.7997,2.0794,-.7282;-1.6055,1.5477,1.7421;-1.8994,2.9537,.7481;.3297,2.9343,-.1729;.5217,2.6977,1.5612; Gaussian 16 GINC-GRA134 EWHITBU LimoneneNeutral ES64L-G16RevC.01 72 C1[X(C10H16)] RB3LYP 6-311+G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(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 0 120.107 AuxInfo=1/0/N:8,7,9,5,1,4,2,6,10,3/CRV:1.3,4.3,8.3,9.3/rA:26nCCCCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:-1.369,1.9934,.7649;.1412,2.2317,.6468;.8849,.9101,.373;.3919,.3199,-.966;-1.1093,.3695,-1.1007;2.3968,1.0424,.4336;3.0575,2.0785,-.444;3.1179,.2649,1.2462;-3.416,1.0828,-.4795;-1.9182,1.1012,-.3274;2.7361,3.0901,-.1746;2.8036,1.9382,-1.4996;4.1441,2.0354,-.3505;4.1992,.3409,1.2974;2.6497,-.4748,1.8876;.5922,.2048,1.1603;.7355,-.7172,-1.0518;.8506,.8527,-1.8101;-1.5453,-.2471,-1.8842;-3.9017,.7859,.4581;-3.7351,.3894,-1.2606;-3.7997,2.0794,-.7282;-1.6055,1.5477,1.7421;-1.8994,2.9537,.7481;.3297,2.9343,-.1729;.5217,2.6977,1.5612; LimoneneNeutral Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 9 2 10 23 24 3 25 26 4 6 16 5 17 18 10 19 7 8 11 12 13 14 15 10 20 21 22 1.5335 1.5135 1.0997 1.0972 1.541 1.0959 1.0946 1.5441 1.5189 1.0968 1.5081 1.096 1.0985 1.3371 1.0882 1.51 1.336 1.095 1.0948 1.0915 1.0852 1.0852 1.5057 1.0968 1.0921 1.0965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 10 10 23 1 1 1 3 3 25 2 2 2 4 4 6 3 3 3 5 5 17 4 4 10 3 3 7 6 6 6 11 11 12 6 6 14 10 10 10 20 20 21 1 1 5 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 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 23 24 23 24 24 3 25 26 25 26 26 4 6 16 6 16 16 5 17 18 17 18 18 10 19 19 7 8 8 11 12 13 12 13 13 14 15 15 20 21 22 21 22 22 5 9 9 113.1619 110.0714 109.808 108.9293 109.2371 105.3309 110.8369 109.0697 110.1283 109.5087 110.2295 106.9796 109.1331 113.489 107.1656 112.6873 106.9536 107.0364 112.503 109.2353 110.3456 109.6445 109.3326 105.5428 124.6469 116.3972 118.9543 118.1739 120.7212 121.1044 111.2518 111.773 111.0243 106.7123 107.9119 107.9637 121.7224 121.5505 116.7271 110.9425 111.7551 111.0948 108.0705 106.5606 108.2119 121.3671 116.1718 122.4597 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 23 23 23 24 24 24 2 2 23 23 24 24 1 1 1 25 25 25 26 26 26 2 2 2 6 6 6 16 16 16 2 2 4 4 16 16 3 3 17 17 18 18 4 4 19 19 3 3 3 8 8 8 3 3 7 7 20 20 21 21 22 22 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 10 10 10 10 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 3 25 26 3 25 26 3 25 26 5 9 5 9 5 9 4 6 16 4 6 16 4 6 16 5 17 18 5 17 18 5 17 18 7 8 7 8 7 8 10 19 10 19 10 19 1 9 1 9 11 12 13 11 12 13 14 15 14 15 1 5 1 5 1 5 -45.8438 74.7958 -168.0887 76.2949 -163.0654 -45.9499 -168.187 -47.5474 69.5681 14.4905 -165.9227 -108.2842 71.3026 137.1514 -43.2618 61.3328 -172.0898 -54.1475 -59.0461 67.5313 -174.5264 -176.4813 -49.904 68.0384 -44.9088 -166.9114 77.4893 -171.9429 66.0545 -49.5448 70.7076 -51.295 -166.8943 -55.1306 124.6223 69.5517 -110.6954 -173.1477 6.6051 14.6949 -164.8281 136.4654 -43.0576 -108.2729 72.2042 1.3929 -178.1675 -179.0954 1.3441 63.0043 -56.1784 -176.7964 -116.7476 124.0698 3.4517 179.5736 -0.3985 -0.6809 179.3471 -57.1764 122.4054 -177.8619 1.72 61.1665 -119.2516 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00131 0.00228 0.00249 0.00338 0.00452 0.00878 0.01353 0.01624 0.01822 0.02895 0.03027 0.03125 0.03705 0.03913 0.04023 0.04270 0.04385 0.04630 0.04918 0.05640 0.05674 0.05784 0.05853 0.05893 0.06492 0.07656 0.07674 0.08167 0.09158 0.10282 0.10496 0.11902 0.12035 0.12204 0.12532 0.12595 0.13821 0.14378 0.14423 0.14504 0.17462 0.18475 0.18574 0.19201 0.20795 0.22217 0.24414 0.24870 0.25450 0.28805 0.29131 0.31142 0.31356 0.31434 0.31568 0.31819 0.32289 0.32368 0.32740 0.32770 0.32864 0.33092 0.33272 0.33439 0.33712 0.34137 0.34268 0.34683 0.35527 0.35551 0.56738 0.61027 Angle between quadratic step and forces= 68.42 degrees. 1 2 0.00025115 0.00000005 0.00000002 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 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 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 2.89781 2.86005 2.07812 2.07334 2.91211 2.07102 2.06856 2.91784 2.87023 2.07267 2.84981 2.07105 2.07581 2.52678 2.05642 2.85352 2.52471 2.06933 2.06880 2.06256 2.05069 2.05082 2.84529 2.07258 2.06385 2.07210 1.97505 1.92111 1.91651 1.90117 1.90655 1.83837 1.93447 1.90363 1.92210 1.91129 1.92387 1.86715 1.90473 1.98076 1.87039 1.96676 1.86669 1.86814 1.96355 1.90652 1.92589 1.91366 1.90821 1.84207 2.17550 2.03151 2.07614 2.06252 2.10698 2.11367 1.94171 1.95081 1.93774 1.86248 1.88342 1.88432 2.12446 2.12146 2.03727 1.93631 1.95050 1.93897 1.88619 1.85983 1.88865 2.11826 2.02758 2.13732 -0.80013 1.30543 -2.93370 1.33160 -2.84603 -0.80198 -2.93542 -0.82986 1.21419 0.25291 -2.89590 -1.88992 1.24446 2.39374 -0.75506 1.07046 -3.00353 -0.94505 -1.03055 1.17864 -3.04606 -3.08018 -0.87099 1.18749 -0.78381 -2.91315 1.35244 -3.00097 1.15287 -0.86472 1.23408 -0.89527 -2.91286 -0.96221 2.17507 1.21391 -1.93200 -3.02200 0.11528 0.25647 -2.87679 2.38177 -0.75150 -1.88972 1.26020 0.02431 -3.10961 -3.12580 0.02346 1.09963 -0.98050 -3.08568 -2.03763 2.16543 0.06024 3.13415 -0.00696 -0.01188 3.13020 -0.99792 2.13638 -3.10428 0.03002 1.06756 -2.08133 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00014 -0.00000 -0.00003 -0.00010 0.00001 0.00001 0.00009 0.00000 -0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00004 0.00003 -0.00007 0.00003 0.00007 -0.00001 -0.00001 -0.00009 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00006 -0.00003 -0.00002 -0.00001 -0.00000 -0.00000 -0.00004 0.00004 0.00004 -0.00004 0.00003 0.00015 0.00002 -0.00018 -0.00002 0.00001 0.00001 -0.00002 -0.00008 -0.00001 0.00001 0.00011 0.00003 -0.00001 -0.00002 0.00002 -0.00005 0.00003 -0.00002 0.00001 0.00011 -0.00005 0.00004 -0.00009 -0.00000 -0.00000 0.00001 0.00005 0.00011 0.00005 -0.00013 0.00003 -0.00013 -0.00006 0.00000 0.00006 -0.00017 -0.00012 -0.00020 -0.00020 -0.00016 -0.00023 -0.00018 -0.00013 -0.00020 0.00020 0.00027 0.00022 0.00028 0.00026 0.00033 0.00001 -0.00009 0.00001 -0.00001 -0.00011 -0.00000 -0.00001 -0.00011 -0.00001 0.00012 0.00014 0.00007 0.00003 0.00005 -0.00002 0.00014 0.00016 0.00009 0.00030 0.00044 0.00031 0.00045 0.00019 0.00033 -0.00010 -0.00020 -0.00012 -0.00023 -0.00000 -0.00010 -0.00009 -0.00016 0.00002 -0.00005 0.00001 0.00009 0.00011 -0.00013 -0.00005 -0.00003 -0.00013 -0.00011 0.00001 0.00004 0.00005 0.00012 0.00010 0.00017 0.00015 0.00022 -0.00004 0.00014 -0.00000 -0.00003 -0.00010 0.00001 0.00001 0.00009 0.00000 -0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00004 0.00003 -0.00007 0.00003 0.00007 -0.00001 -0.00001 -0.00009 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00006 -0.00003 -0.00002 -0.00001 -0.00000 -0.00000 -0.00004 0.00004 0.00004 -0.00004 0.00003 0.00015 0.00002 -0.00018 -0.00002 0.00001 0.00001 -0.00002 -0.00008 -0.00001 0.00001 0.00011 0.00003 -0.00001 -0.00002 0.00002 -0.00005 0.00003 -0.00002 0.00001 0.00011 -0.00005 0.00004 -0.00009 -0.00000 -0.00000 0.00001 0.00005 0.00011 0.00005 -0.00013 0.00003 -0.00013 -0.00006 0.00000 0.00006 -0.00017 -0.00012 -0.00020 -0.00020 -0.00016 -0.00023 -0.00018 -0.00013 -0.00020 0.00020 0.00027 0.00022 0.00028 0.00026 0.00033 0.00001 -0.00009 0.00001 -0.00001 -0.00011 -0.00000 -0.00001 -0.00011 -0.00001 0.00012 0.00014 0.00007 0.00003 0.00005 -0.00002 0.00014 0.00016 0.00009 0.00030 0.00044 0.00031 0.00045 0.00019 0.00033 -0.00010 -0.00020 -0.00012 -0.00023 -0.00000 -0.00010 -0.00009 -0.00016 0.00002 -0.00005 0.00001 0.00009 0.00011 -0.00013 -0.00005 -0.00003 -0.00013 -0.00011 0.00001 0.00004 0.00005 0.00012 0.00010 0.00017 0.00015 0.00022 2.89776 2.86019 2.07812 2.07332 2.91201 2.07103 2.06856 2.91793 2.87024 2.07265 2.84983 2.07101 2.07578 2.52676 2.05642 2.85348 2.52474 2.06926 2.06883 2.06263 2.05068 2.05081 2.84521 2.07257 2.06384 2.07209 1.97504 1.92112 1.91657 1.90115 1.90653 1.83836 1.93447 1.90362 1.92206 1.91133 1.92391 1.86711 1.90476 1.98091 1.87041 1.96659 1.86667 1.86814 1.96356 1.90650 1.92581 1.91365 1.90822 1.84218 2.17553 2.03151 2.07612 2.06254 2.10694 2.11370 1.94169 1.95081 1.93785 1.86243 1.88345 1.88424 2.12445 2.12145 2.03728 1.93637 1.95060 1.93903 1.88606 1.85986 1.88853 2.11820 2.02758 2.13738 -0.80030 1.30531 -2.93390 1.33140 -2.84618 -0.80221 -2.93560 -0.82999 1.21399 0.25311 -2.89563 -1.88970 1.24475 2.39400 -0.75474 1.07047 -3.00362 -0.94504 -1.03056 1.17853 -3.04607 -3.08019 -0.87110 1.18749 -0.78369 -2.91301 1.35252 -3.00094 1.15292 -0.86474 1.23422 -0.89511 -2.91276 -0.96191 2.17551 1.21422 -1.93155 -3.02181 0.11561 0.25638 -2.87699 2.38165 -0.75172 -1.88972 1.26010 0.02422 -3.10977 -3.12579 0.02340 1.09964 -0.98041 -3.08557 -2.03776 2.16537 0.06022 3.13402 -0.00706 -0.01187 3.13023 -0.99787 2.13649 -3.10417 0.03019 1.06771 -2.08111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.000943 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.037269e-08 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 9 2 10 23 24 3 25 26 4 6 16 5 17 18 10 19 7 8 11 12 13 14 15 10 20 21 22 1.5335 1.5135 1.0997 1.0972 1.541 1.0959 1.0946 1.5441 1.5189 1.0968 1.5081 1.096 1.0985 1.3371 1.0882 1.51 1.336 1.095 1.0948 1.0915 1.0852 1.0852 1.5057 1.0968 1.0921 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 10 10 23 1 1 1 3 3 25 2 2 2 4 4 6 3 3 3 5 5 17 4 4 10 3 3 7 6 6 6 11 11 12 6 6 14 10 10 10 20 20 21 1 1 5 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 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 23 24 23 24 24 3 25 26 25 26 26 4 6 16 6 16 16 5 17 18 17 18 18 10 19 19 7 8 8 11 12 13 12 13 13 14 15 15 20 21 22 21 22 22 5 9 9 113.1619 110.0714 109.808 108.9293 109.2371 105.3309 110.8369 109.0697 110.1283 109.5087 110.2295 106.9796 109.1331 113.489 107.1656 112.6873 106.9536 107.0364 112.503 109.2353 110.3456 109.6445 109.3326 105.5428 124.6469 116.3972 118.9543 118.1739 120.7212 121.1044 111.2518 111.773 111.0243 106.7123 107.9119 107.9637 121.7224 121.5505 116.7271 110.9425 111.7551 111.0948 108.0705 106.5606 108.2119 121.3671 116.1718 122.4597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 23 23 23 24 24 24 2 2 23 23 24 24 1 1 1 25 25 25 26 26 26 2 2 2 6 6 6 16 16 16 2 2 4 4 16 16 3 3 17 17 18 18 4 4 19 19 3 3 3 8 8 8 3 3 7 7 20 20 21 21 22 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 2 2 2 2 2 2 2 2 2 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 10 10 10 10 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 3 25 26 3 25 26 3 25 26 5 9 5 9 5 9 4 6 16 4 6 16 4 6 16 5 17 18 5 17 18 5 17 18 7 8 7 8 7 8 10 19 10 19 10 19 1 9 1 9 11 12 13 11 12 13 14 15 14 15 1 5 1 5 1 -45.8438 74.7958 -168.0887 76.2949 -163.0654 -45.9499 -168.187 -47.5474 69.5681 14.4905 -165.9227 -108.2842 71.3026 137.1514 -43.2618 61.3328 -172.0898 -54.1475 -59.0461 67.5313 -174.5264 -176.4813 -49.904 68.0384 -44.9088 -166.9114 77.4893 -171.9429 66.0545 -49.5448 70.7076 -51.295 -166.8943 -55.1306 124.6223 69.5517 -110.6954 -173.1477 6.6051 14.6949 -164.8281 136.4654 -43.0576 -108.2729 72.2042 1.3929 -178.1675 -179.0954 1.3441 63.0043 -56.1784 -176.7964 -116.7476 124.0698 3.4517 179.5736 -0.3985 -0.6809 179.3471 -57.1764 122.4054 -177.8619 1.72 61.1665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 326 A 316 A 316 488 326 38 38 527.7780762919 26 26 26 1.00e+00 60 F 0.000000 1.533454 0.000000 2.531277 1.541021 0.000000 2.982867 2.513687 1.544054 0.000000 2.487009 2.843442 2.537860 1.508055 0.000000 3.898119 2.558806 1.518863 2.549538 3.885777 0.000000 4.589431 3.117389 2.598628 3.235782 4.551277 1.510020 0.000000 4.832405 3.617832 2.482983 3.511096 4.836127 1.336021 2.479820 0.000000 2.562775 3.904094 4.387983 3.913982 2.493178 5.884200 6.549748 6.807306 0.000000 1.513475 2.543188 2.895547 2.520885 1.337112 4.381917 5.072088 5.342078 1.505665 0.000000 4.351782 2.854009 2.911948 3.714210 4.800705 2.162865 1.095042 3.185294 6.478533 5.063770 0.000000 4.747820 3.432401 2.871385 2.952862 4.234421 2.169113 1.094763 3.230785 6.360486 4.936562 1.757015 0.000000 5.624996 4.129947 3.523102 4.171377 5.562022 2.157319 1.091460 2.595620 7.620993 6.133878 1.767930 1.768286 0.000000 5.832637 4.523952 3.487601 4.429341 5.825132 2.118302 2.712057 1.085178 7.854924 6.374996 3.444605 3.510331 2.364338 0.000000 4.847945 3.893264 2.706746 3.724518 4.875721 2.116611 3.481642 1.085246 6.694937 5.315570 4.119277 4.161614 3.680144 1.847885 0.000000 2.683629 2.139022 1.096809 2.138868 2.834559 2.118037 3.487418 2.527864 4.418827 3.052694 3.834471 3.869089 4.271944 3.612157 2.285594 0.000000 3.882890 3.454592 2.167994 1.095950 2.141634 2.839403 3.684693 3.452648 4.561038 3.297512 4.389463 3.395351 4.437002 4.316888 3.516025 2.400855 0.000000 3.585860 2.905311 2.184067 1.098471 2.139550 2.731427 2.870425 3.850597 4.475189 3.150583 3.352027 2.255851 3.791626 4.596959 4.321081 3.051215 1.747261 0.000000 3.474040 3.923599 3.512829 2.217577 1.088208 4.751332 5.354323 5.639807 2.691034 2.093056 5.691289 4.882243 6.319150 6.593069 5.645930 3.747382 2.473110 2.637306 0.000000 2.822451 4.297700 4.788910 4.547523 3.224997 6.303683 7.135415 7.082879 1.096764 2.156482 7.054767 7.079555 8.182239 8.156398 6.823003 4.585408 5.103185 5.266160 3.479343 0.000000 3.503380 4.696527 4.927869 4.138110 2.630754 6.395022 7.046923 7.298175 1.092141 2.163045 7.095768 6.723828 8.100562 8.336625 7.171026 4.961946 4.610289 4.641637 2.364152 1.771656 0.000000 2.853970 4.176642 4.952324 4.552155 3.209530 6.389166 6.863093 7.419202 1.096507 2.158186 6.636671 6.649681 7.952898 8.432593 7.413604 5.135180 5.337995 4.929524 3.439674 1.758060 1.773031 0.000000 1.099693 2.172158 2.912559 3.582018 3.117072 4.240918 5.177240 4.919568 2.903375 2.140040 4.990199 5.486402 6.137937 5.945465 4.713644 2.640409 4.291374 4.374132 4.046649 2.738901 3.859172 3.346629 0.000000 1.097165 2.166914 3.474103 3.889077 3.274228 4.712635 5.172799 5.714143 2.703177 2.142101 4.728460 5.310498 6.210802 6.657447 5.809258 3.732893 4.863930 4.303561 4.159282 2.965166 3.738981 2.560279 1.746741 0.000000 2.156548 1.095936 2.168828 2.732757 3.083859 2.867013 2.871696 4.112633 4.189613 2.904711 2.411453 2.978663 3.922878 4.884728 4.609775 3.049043 3.777685 2.699047 4.070162 4.787306 4.917570 4.253420 3.055278 2.411973 0.000000 2.169094 1.094633 2.177047 3.472389 3.894445 2.743631 3.291601 3.571896 4.719940 3.473969 2.840935 3.892636 4.149133 4.375882 3.834046 2.525898 4.305241 3.857184 4.981534 4.943451 5.604552 4.929335 2.424842 2.566784 1.760672 0.000000 C10H16 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 0 120.107 AuxInfo=1/0/N:8,7,9,5,1,4,2,6,10,3/CRV:1.3,4.3,8.3,9.3/rA:26nCCCCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s6;;s1s5s9;s7;s7;s7;s8;s8;s3;s4;s4;s5;s9;s9;s9;s1;s1;s2;s2;/rC:-1.4656,1.2559,.1607;.0143,1.218,-.2395;.7159,-.0108,.371;.0465,-1.2945,-.166;-1.4592,-1.2121,-.1456;2.2218,-.0086,.173;2.7557,.1163,-1.2339;3.0477,-.1094,1.2183;-3.6612,-.0624,.0661;-2.1566,-.0825,.0133;2.4724,1.0742,-1.6824;2.361,-.667,-1.889;3.845,.0486,-1.2468;4.1258,-.1163,1.095;2.672,-.1889,2.2333;.5338,.0165,1.4522;.3768,-2.1513,.4322;.3855,-1.5023,-1.19;-1.9966,-2.1511,-.2628;-4.0146,.3849,1.0031;-4.0824,-1.0672,-.0096;-4.0766,.5455,-.7465;-1.5665,1.5968,1.2013;-1.9947,2.0043,-.4423;.0888,1.1767,-1.3321;.5147,2.1374,.0805; 3.0601810 0.7108289 0.6733293 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.30D-14 1.23D-09 XBig12= 9.88D+01 3.79D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.30D-14 1.23D-09 XBig12= 9.25D+00 4.71D-01. 78 vectors produced by pass 2 Test12= 1.30D-14 1.23D-09 XBig12= 1.09D-01 4.26D-02. 78 vectors produced by pass 3 Test12= 1.30D-14 1.23D-09 XBig12= 2.67D-04 2.01D-03. 78 vectors produced by pass 4 Test12= 1.30D-14 1.23D-09 XBig12= 4.88D-07 6.05D-05. 52 vectors produced by pass 5 Test12= 1.30D-14 1.23D-09 XBig12= 5.27D-10 1.90D-06. 7 vectors produced by pass 6 Test12= 1.30D-14 1.23D-09 XBig12= 3.83D-13 5.60D-08. 3 vectors produced by pass 7 Test12= 1.30D-14 1.23D-09 XBig12= 3.19D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 452 with 81 vectors. Isotropic polarizability for W= 0.000000 118.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4538.800S 2021-03-27T03:13:18.000 -10.17973 -10.17552 -10.17244 -10.16985 -10.16855 -10.16667 -10.16491 -10.16329 -10.15959 -10.15403 -0.84750 -0.80510 -0.75249 -0.74289 -0.68935 -0.67795 -0.62313 -0.59849 -0.53056 -0.51127 -0.47654 -0.45222 -0.44453 -0.43991 -0.43143 -0.41474 -0.41102 -0.40351 -0.38784 -0.37080 -0.36977 -0.36558 -0.35487 -0.32578 -0.32206 -0.30697 -0.25044 -0.23593 -0.00105 0.00262 0.01082 0.01185 0.02356 0.02638 0.03204 0.04317 0.04636 0.04868 0.05541 0.06076 0.06399 0.06893 0.07390 0.08371 0.09088 0.09170 0.09678 0.09846 0.11019 0.11303 0.12428 0.12787 0.13131 0.14236 0.14521 0.14966 0.16053 0.16249 0.16936 0.17274 0.17897 0.18138 0.18586 0.18971 0.19485 0.20155 0.20766 0.21066 0.21396 0.21724 0.21925 0.22465 0.22748 0.23543 0.24071 0.24410 0.24658 0.25016 0.25539 0.25862 0.26593 0.27104 0.27876 0.28378 0.29420 0.29669 0.30915 0.31825 0.32475 0.33094 0.34392 0.36156 0.36699 0.38278 0.41415 0.43827 0.43946 0.44314 0.45639 0.47266 0.47467 0.48829 0.50657 0.51219 0.51436 0.53702 0.54520 0.56005 0.56197 0.58628 0.58668 0.60461 0.60820 0.61604 0.62544 0.63021 0.64015 0.64592 0.65398 0.65732 0.66806 0.68634 0.68967 0.69470 0.69763 0.70248 0.70706 0.71032 0.71376 0.72688 0.73189 0.74376 0.75348 0.77072 0.77491 0.77830 0.79062 0.80212 0.83678 0.85734 0.87618 0.88665 0.90896 0.92496 0.93416 0.94958 0.95639 0.96760 1.01682 1.05174 1.07334 1.08565 1.10892 1.13998 1.15577 1.19746 1.20813 1.21622 1.26869 1.32461 1.36179 1.38304 1.39354 1.40526 1.41783 1.43585 1.44707 1.45804 1.46733 1.47350 1.48853 1.50252 1.51367 1.52521 1.54510 1.56158 1.56889 1.57374 1.58215 1.59278 1.60346 1.60791 1.62768 1.64237 1.65597 1.66486 1.67867 1.69492 1.70258 1.70792 1.71279 1.73173 1.74273 1.75683 1.76969 1.79504 1.80214 1.82499 1.83809 1.84627 1.86786 1.88070 1.89222 1.92111 1.93376 1.96494 1.96790 1.98230 2.02160 2.02983 2.03513 2.05598 2.09042 2.10690 2.11376 2.13245 2.15324 2.17994 2.19805 2.21525 2.23648 2.25066 2.26261 2.31285 2.32046 2.35414 2.36587 2.36655 2.38988 2.40493 2.42824 2.44169 2.45353 2.48046 2.50027 2.51886 2.52422 2.53354 2.54093 2.55081 2.56623 2.59489 2.59962 2.61124 2.62361 2.63827 2.64538 2.65867 2.67137 2.70070 2.71066 2.72314 2.76637 2.77852 2.78588 2.79668 2.81215 2.82197 2.84917 2.86899 2.89491 2.91270 2.93273 2.95473 2.97447 2.98700 3.01133 3.02273 3.04756 3.06930 3.07909 3.14489 3.21906 3.26282 3.27268 3.36743 3.41326 3.51013 3.67473 3.69291 3.74192 3.77492 3.78786 3.80550 3.82633 3.84388 3.86002 3.88819 4.04418 4.09822 4.19035 4.24127 4.29524 4.32360 4.37922 4.50408 23.69328 23.73131 23.85777 23.90736 23.91408 23.93959 23.96886 23.97321 24.25938 24.26642 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 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 -0.429786 -0.546480 0.499712 -0.859109 -0.187430 0.327513 -0.592084 -0.433623 -0.469870 0.434938 0.154343 0.144826 0.137988 0.116053 0.114016 0.120712 0.158291 0.151318 0.110203 0.141376 0.134861 0.147093 0.166152 0.153232 0.153720 0.152034 -0.00000 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 -0.110402 -0.240726 0.620424 -0.549500 -0.077228 0.327513 -0.154926 -0.203554 -0.046540 0.434938 0.00000 144.608 -6.762 108.140 5.601 0.709 103.188 175.177 -15.577 166.413 10.637 2.497 162.125 -1.4279 -0.0013 0.0005 0.0009 5.5932 10.7478 52.5981 72.9946 167.4551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 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