Gaussian 16 GINC-EXP-5-17 APOTLURI1 Title Card Required ES64L-G16RevC.01 24-Apr-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 30 30 (6D, 7F) 6-31G(d,p) RmPW1PW91 6-31G(d,p) FOpt # opt freq mpw1pw91/6-31g(d,p) nosymm 136.1064 1 1 AuxInfo=1/0/N:16,23,27,10,14,7,3,13,1,6,20/E:(2,3)(4,5)(6,7)/CRV:8.3/rA:30nCHCHHCCHHCHHC3CHCHHHOHHCHHHCHHH/rB:s1;s1;s3;s3;s1;s1;s7;s7;s7;s10;s10;s10;s3s13;s14;s13;s16;s16;s16;s6;s14;s20;s6;s23;s23;s23;s6;s27;s27;s27;/rC:1.0651,-.0039,-.5343;2.0516,-.0221,-1.0075;.031,-.0865,-1.6636;.2868,.6514,-2.4294;.0513,-1.0541,-2.1624;1.0643,-1.2114,.4376;.9235,1.3651,.1417;1.6055,1.4741,.9835;1.2046,2.1422,-.5749;-.5001,1.6564,.6264;-.731,.9421,1.4517;-.639,2.6536,1.0508;-1.5792,1.2971,-.2735;-1.4006,.1907,-1.1944;-2.1449,.2033,-1.9943;-2.8649,1.9873,-.1932;-2.7715,2.8214,-.9118;-3.7023,1.3782,-.5342;-3.0509,2.4388,.7815;-.2288,-1.209,1.0806;-1.7029,-.6399,-.5139;-.2716,-1.9459,1.6959;2.1547,-1.0719,1.4964;2.1787,-1.9634,2.1279;3.1405,-.9733,1.0368;1.9872,-.2139,2.1481;1.2525,-2.5275,-.312;2.1781,-2.5226,-.8919;1.3186,-3.3558,.3977;.4213,-2.739,-.9852; g16 Output=C_2.log nprocshared=16 mem=32GB # opt freq mpw1pw91/6-31g(d,p) nosymm 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=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 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 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 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 3 3 6 6 6 7 7 7 10 10 10 13 13 14 14 16 16 16 20 23 23 23 27 27 27 2 3 6 7 4 5 14 20 23 27 8 9 10 11 12 13 14 16 15 21 17 18 19 22 24 25 26 28 29 30 1.0943 1.5334 1.5501 1.5334 1.0939 1.0888 1.5318 1.4442 1.5263 1.5263 1.0888 1.0938 1.5318 1.1156 1.0926 1.4503 1.4506 1.4614 1.0927 1.1155 1.1049 1.0902 1.0902 0.9609 1.0927 1.0922 1.0904 1.0922 1.0927 1.0904 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 3 3 6 1 1 1 4 4 5 1 1 1 20 20 23 1 1 1 8 8 9 7 7 7 11 11 12 10 10 14 3 3 3 13 13 15 13 13 13 17 17 18 6 6 6 6 24 24 25 6 6 6 28 28 29 1 1 1 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 20 23 23 23 23 23 23 27 27 27 27 27 27 3 6 7 6 7 7 4 5 14 5 14 14 20 23 27 23 27 27 8 9 10 9 10 10 11 12 13 12 13 13 14 16 16 13 15 21 15 21 21 17 18 19 18 19 19 22 24 25 26 25 26 26 28 29 30 29 30 30 106.777 104.991 106.7849 114.7994 108.0874 114.7691 108.756 111.8766 113.2666 105.9253 108.1162 108.5775 106.1611 111.309 111.3272 109.31 109.3033 109.3555 111.8646 108.7657 113.273 105.9292 108.5703 108.1157 107.7355 114.4975 116.6232 105.7062 98.4166 111.8669 119.4219 120.2327 120.2277 116.5863 114.4853 107.7781 111.8469 98.4702 105.6978 104.2696 113.2498 113.2526 106.4518 106.4574 112.33 108.8826 109.9986 111.171 112.1343 107.2775 107.4586 108.6114 111.1843 109.9997 112.1133 107.2802 108.6135 107.461 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2 2 2 6 6 6 7 7 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 1 1 1 4 4 4 5 5 5 1 23 27 1 1 1 20 20 20 27 27 27 1 1 1 20 20 20 23 23 23 1 1 1 8 8 8 9 9 9 7 7 11 11 12 12 10 10 10 16 16 16 10 10 10 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 20 20 20 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 4 5 14 4 5 14 4 5 14 20 23 27 20 23 27 20 23 27 8 9 10 8 9 10 8 9 10 13 15 21 13 15 21 13 15 21 22 22 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 11 12 13 11 12 13 11 12 13 14 16 14 16 14 16 3 15 21 3 15 21 17 18 19 17 18 19 -48.9655 67.6886 -169.1948 -164.8724 -48.2183 74.8983 65.6018 -177.744 -54.6274 179.8364 60.982 -61.3073 -63.2337 177.9119 55.6226 62.913 -55.9414 -178.2308 -67.7655 48.8924 169.1318 177.6724 -65.6697 54.5697 48.1297 164.7876 -74.9729 42.8484 176.0973 -66.6294 -77.7443 55.5047 172.778 167.7663 -58.9847 58.2886 -179.9508 -59.7891 59.8695 -176.2435 -57.5656 64.2381 66.8042 -174.5179 -52.7143 -52.8223 65.8556 -172.3407 57.3735 176.0638 -64.4275 174.3324 -66.9773 52.5314 -66.037 52.6533 172.162 66.6565 -176.0813 -42.7469 -58.245 59.0172 -167.6484 -172.7349 -55.4728 77.8617 29.0833 -154.8521 -85.6649 90.3998 163.5877 -20.3476 -29.1295 -163.5544 85.6879 154.8056 20.3807 -90.377 92.023 -152.6793 -23.2826 -91.9442 23.3534 152.7501 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|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 30 1.00e+00 60 F Berny optimization. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00342 0.00435 0.00466 0.00630 0.00832 0.01109 0.01277 0.01299 0.02228 0.02708 0.03597 0.03670 0.04238 0.04570 0.04829 0.04919 0.04985 0.05276 0.05415 0.05525 0.05650 0.05666 0.05685 0.05931 0.06448 0.06544 0.08011 0.08247 0.08318 0.08435 0.08456 0.08815 0.09634 0.10034 0.11524 0.13300 0.14744 0.15286 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16013 0.16066 0.16411 0.17270 0.18479 0.20723 0.21042 0.24350 0.24917 0.28025 0.28116 0.28318 0.29095 0.29838 0.29966 0.31389 0.32043 0.32918 0.34333 0.34372 0.34397 0.34455 0.34498 0.34509 0.34550 0.34564 0.34602 0.34776 0.34788 0.34791 0.34842 0.35061 0.35094 0.36227 0.37969 0.38103 0.39414 0.41266 0.55829 -1.44017759e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.06991 2.90064 2.93328 2.90060 2.06829 2.05964 2.90060 2.72447 2.88787 2.88785 2.05962 2.06828 2.90054 2.10933 2.06570 2.74505 2.74544 2.76773 2.06573 2.10902 2.08721 2.06199 2.06197 1.82074 2.06642 2.06483 2.06211 2.06485 2.06639 2.06210 1.86542 1.83618 1.86555 2.00109 1.88497 2.00065 1.90185 1.95319 1.97195 1.85047 1.88852 1.89291 1.85248 1.94364 1.94393 1.90682 1.90672 1.90904 1.95299 1.90197 1.97213 1.85053 1.89280 1.88847 1.86613 1.99943 2.03095 1.85849 1.71768 1.95700 2.08014 2.10038 2.10034 2.03025 1.99927 1.86684 1.95669 1.71857 1.85837 1.82466 1.97615 1.97619 1.85856 1.85866 1.95627 1.89103 1.92030 1.94290 1.95632 1.87174 1.87417 1.89516 1.94310 1.92031 1.95602 1.87178 1.89519 1.87420 -0.86622 1.17454 -2.96595 -2.89358 -0.85281 1.28988 1.13561 -3.10682 -0.96412 3.13898 1.06550 -1.07070 -1.10009 3.10961 0.97341 1.09494 -0.97854 -3.11474 -1.17592 0.86486 2.96473 3.10551 -1.13689 0.96298 0.85126 2.89205 -1.29127 0.76630 3.09538 -1.13302 -1.34103 0.98805 3.04283 2.94221 -1.01190 1.04289 -3.14067 -1.04310 1.04466 -3.07533 -1.00284 1.12375 1.16718 -3.04351 -0.91692 -0.91914 1.15335 -3.00325 1.00008 3.07276 -1.12647 3.04086 -1.16965 0.91431 -1.15594 0.91674 3.00070 1.13388 -3.09475 -0.76426 -1.04181 1.01275 -2.93994 -3.04174 -0.98719 1.34331 0.53566 -2.67900 -1.44852 1.62000 2.88508 -0.32958 -0.53660 -2.88471 1.44869 2.67805 0.32995 -1.61984 1.60849 -2.65896 -0.40738 -1.60702 0.40871 2.66029 -0.00000 -0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00005 0.00001 -0.00002 0.00003 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00000 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 -0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00006 0.00001 -0.00001 0.00001 0.00004 0.00004 0.00005 0.00008 0.00001 0.00001 0.00004 0.00004 0.00005 -0.00009 0.00009 0.00009 0.00010 -0.00001 0.00009 -0.00009 0.00010 0.00001 0.00001 0.00005 0.00000 0.00004 0.00002 0.00004 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00005 0.00004 -0.00002 -0.00007 0.00002 0.00005 -0.00006 -0.00005 -0.00000 -0.00000 0.00006 0.00005 -0.00003 0.00004 -0.00002 0.00002 -0.00006 0.00013 -0.00008 -0.00002 -0.00017 0.00020 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00008 0.00013 -0.00002 0.00021 -0.00017 -0.00031 0.00017 0.00017 -0.00011 -0.00011 0.00012 -0.00026 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00000 -0.00001 -0.00004 0.00002 -0.00009 -0.00011 -0.00001 -0.00008 -0.00009 0.00001 -0.00010 -0.00012 -0.00002 0.00005 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00007 0.00006 0.00010 0.00008 0.00000 0.00010 0.00009 0.00001 0.00007 0.00005 -0.00002 0.00000 -0.00015 -0.00032 0.00007 -0.00008 -0.00026 0.00012 -0.00003 -0.00020 0.00001 -0.00004 0.00004 -0.00024 -0.00024 -0.00028 -0.00027 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0.00018 0.00012 0.00012 0.00013 0.00017 0.00017 0.00018 0.00041 0.00035 -0.00014 0.00039 0.00033 -0.00016 0.00042 0.00036 -0.00012 0.00026 0.00030 -0.00021 -0.00016 -0.00018 -0.00014 -0.00027 0.00018 0.00020 -0.00032 0.00014 0.00016 -0.00001 -0.00034 0.00033 0.00004 -0.00030 0.00037 2.06992 2.90062 2.93318 2.90058 2.06829 2.05966 2.90061 2.72451 2.88785 2.88783 2.05964 2.06829 2.90055 2.10920 2.06575 2.74512 2.74551 2.76754 2.06578 2.10889 2.08735 2.06197 2.06196 1.82079 2.06643 2.06484 2.06212 2.06486 2.06640 2.06211 1.86545 1.83618 1.86557 2.00109 1.88495 2.00064 1.90185 1.95325 1.97196 1.85047 1.88852 1.89283 1.85245 1.94362 1.94391 1.90682 1.90671 1.90912 1.95304 1.90197 1.97214 1.85053 1.89272 1.88848 1.86638 1.99933 2.03085 1.85836 1.71804 1.95682 2.08014 2.10038 2.10034 2.03015 1.99917 1.86709 1.95652 1.71894 1.85824 1.82414 1.97634 1.97638 1.85846 1.85856 1.95650 1.89083 1.92029 1.94293 1.95633 1.87172 1.87418 1.89514 1.94313 1.92031 1.95602 1.87176 1.89517 1.87421 -0.86631 1.17448 -2.96605 -2.89368 -0.85289 1.28977 1.13555 -3.10684 -0.96419 3.13901 1.06557 -1.07070 -1.10003 3.10971 0.97344 1.09496 -0.97849 -3.11476 -1.17589 0.86492 2.96481 3.10552 -1.13685 0.96303 0.85131 2.89212 -1.29118 0.76647 3.09504 -1.13341 -1.34087 0.98770 3.04244 2.94241 -1.01220 1.04253 -3.14066 -1.04314 1.04471 -3.07559 -1.00311 1.12347 1.16698 -3.04372 -0.91714 -0.91939 1.15309 -3.00351 1.00026 3.07294 -1.12628 3.04098 -1.16953 0.91444 -1.15577 0.91691 3.00088 1.13429 -3.09440 -0.76439 -1.04142 1.01307 -2.94011 -3.04132 -0.98682 1.34318 0.53592 -2.67869 -1.44873 1.61984 2.88490 -0.32972 -0.53688 -2.88452 1.44889 2.67774 0.33009 -1.61968 1.60848 -2.65931 -0.40706 -1.60698 0.40841 2.66066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.001487 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.125046e-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 R27 R28 R29 R30 1 1 1 1 3 3 3 6 6 6 7 7 7 10 10 10 13 13 14 14 16 16 16 20 23 23 23 27 27 27 2 3 6 7 4 5 14 20 23 27 8 9 10 11 12 13 14 16 15 21 17 18 19 22 24 25 26 28 29 30 1.0954 1.535 1.5522 1.5349 1.0945 1.0899 1.5349 1.4417 1.5282 1.5282 1.0899 1.0945 1.5349 1.1162 1.0931 1.4526 1.4528 1.4646 1.0931 1.116 1.1045 1.0912 1.0911 0.9635 1.0935 1.0927 1.0912 1.0927 1.0935 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 3 3 6 1 1 1 4 4 5 1 1 1 20 20 23 1 1 1 8 8 9 7 7 7 11 11 12 10 10 14 3 3 3 13 13 15 13 13 13 17 17 18 6 6 6 6 24 24 25 6 6 6 28 28 29 1 1 1 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 20 23 23 23 23 23 23 27 27 27 27 27 27 3 6 7 6 7 7 4 5 14 5 14 14 20 23 27 23 27 27 8 9 10 9 10 10 11 12 13 12 13 13 14 16 16 13 15 21 15 21 21 17 18 19 18 19 19 22 24 25 26 25 26 26 28 29 30 29 30 30 106.8809 105.2051 106.888 114.6542 108.001 114.629 108.9681 111.9097 112.9845 106.0243 108.204 108.4556 106.1391 111.3626 111.3789 109.2529 109.2468 109.3796 111.898 108.9748 112.9945 106.0274 108.4496 108.2016 106.9216 114.5588 116.3649 106.4837 98.4157 112.1276 119.183 120.3428 120.3406 116.325 114.5497 106.962 112.1102 98.4667 106.4767 104.5453 113.2251 113.2274 106.4877 106.4933 112.0858 108.348 110.025 111.3201 112.0888 107.2426 107.3821 108.5849 111.3313 110.0255 112.0717 107.2452 108.5865 107.3837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2 2 2 6 6 6 7 7 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 1 1 1 4 4 4 5 5 5 1 23 27 1 1 1 20 20 20 27 27 27 1 1 1 20 20 20 23 23 23 1 1 1 8 8 8 9 9 9 7 7 11 11 12 12 10 10 10 16 16 16 10 10 10 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 20 20 20 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 4 5 14 4 5 14 4 5 14 20 23 27 20 23 27 20 23 27 8 9 10 8 9 10 8 9 10 13 15 21 13 15 21 13 15 21 22 22 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 11 12 13 11 12 13 11 12 13 14 16 14 16 14 16 3 15 21 3 15 21 17 18 19 17 18 -49.631 67.296 -169.9364 -165.7897 -48.8627 73.9049 65.0656 -178.0075 -55.2399 179.85 61.0484 -61.3469 -63.0306 178.1678 55.7725 62.7356 -56.066 -178.4613 -67.3753 49.5528 169.8665 177.9328 -65.139 55.1746 48.7738 165.702 -73.9844 43.9058 177.3521 -64.9174 -76.8354 56.6109 174.3414 168.5762 -57.9775 59.753 -179.9471 -59.765 59.8548 -176.2034 -57.4583 64.3861 66.8747 -174.3801 -52.5357 -52.663 66.0822 -172.0734 57.3006 176.0564 -64.5417 174.2283 -67.0159 52.3859 -66.2302 52.5256 171.9274 64.9667 -177.3161 -43.7887 -59.6911 58.0261 -168.4464 -174.2788 -56.5617 76.9658 30.6913 -153.4952 -82.9943 92.8192 165.3028 -18.8837 -30.7452 -165.2814 83.0037 153.4412 18.9049 -92.8099 92.1595 -152.3474 -23.3414 -92.0757 23.4174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:16,23,27,10,14,7,3,13,1,6,20/E:(2,3)(4,5)(6,7)/CRV:8.3/rA:30nCHCHHCCHHCHHC3CHCHHHOHHCHHHCHHH/rB:s1;s1;s3;s3;s1;s1;s7;s7;s7;s10;s10;s10;s3s13;s14;s13;s16;s16;s16;s6;s14;s20;s6;s23;s23;s23;s6;s27;s27;s27;/rC:1.0651,-.0039,-.5343;2.0516,-.0221,-1.0075;.031,-.0865,-1.6636;.2868,.6514,-2.4294;.0513,-1.0541,-2.1624;1.0643,-1.2114,.4376;.9235,1.3651,.1417;1.6055,1.4741,.9835;1.2046,2.1422,-.5749;-.5001,1.6564,.6264;-.731,.9421,1.4517;-.639,2.6536,1.0508;-1.5792,1.2971,-.2735;-1.4006,.1907,-1.1944;-2.1449,.2033,-1.9943;-2.8649,1.9873,-.1932;-2.7715,2.8214,-.9118;-3.7023,1.3782,-.5342;-3.0509,2.4388,.7815;-.2288,-1.209,1.0806;-1.7029,-.6399,-.5139;-.2716,-1.9458,1.6959;2.1547,-1.0719,1.4964;2.1787,-1.9634,2.1279;3.1405,-.9733,1.0368;1.9872,-.2139,2.1481;1.2525,-2.5275,-.312;2.1781,-2.5226,-.8919;1.3186,-3.3558,.3977;.4213,-2.739,-.9852; 0.000000 1.094275 0.000000 1.533431 2.125452 0.000000 2.150952 2.364330 1.093854 0.000000 2.186600 2.529795 1.088833 1.742317 0.000000 1.550089 2.116065 2.597726 3.506372 2.794791 0.000000 1.533406 2.125534 2.482499 2.743278 3.452864 2.597265 0.000000 2.186425 2.530238 3.452755 3.750175 4.324814 2.793387 1.088826 0.000000 2.151051 2.364146 2.744005 2.550277 3.750546 3.505973 1.093849 1.742352 0.000000 2.560051 3.463882 2.926338 3.311645 3.927867 3.272217 1.531796 2.143422 2.141234 0.000000 2.839939 3.836726 3.367968 4.022835 4.202177 2.981453 2.152256 2.441583 3.048537 1.115639 0.000000 3.532615 4.316959 3.914669 4.120384 4.954620 4.268024 2.219974 2.536490 2.510614 1.092643 1.760254 0.000000 2.958639 3.932259 2.537608 2.923539 3.428550 3.713064 2.537911 3.428424 2.924843 1.450338 1.954942 2.116081 0.000000 2.559999 3.463875 1.531820 2.141266 2.143541 3.271906 2.926809 3.927760 3.313497 2.504896 2.831031 3.418592 1.450553 0.000000 3.532519 4.316875 2.219862 2.510664 2.536261 4.267834 3.915072 4.954585 4.122281 3.418331 3.797331 4.188594 2.116040 1.092660 0.000000 4.418868 5.373379 3.853376 4.088804 4.651033 5.105709 3.853758 4.651066 4.090248 2.524582 2.889912 2.635498 1.461384 2.524705 2.635356 0.000000 4.779645 5.599822 4.107916 4.045417 4.955001 5.726972 4.109067 4.956412 4.047756 2.980391 3.644388 2.902998 2.037738 2.979881 2.901564 1.104881 0.000000 4.963776 5.940813 4.166348 4.475863 4.759963 5.511031 4.675002 5.521384 4.966181 3.417410 3.600382 3.677287 2.140556 2.672803 2.436815 1.090200 1.758286 0.000000 4.963845 5.940747 4.674727 4.964353 5.521810 5.511512 4.166297 4.759543 4.476232 2.672587 2.840943 2.436317 2.140581 3.417789 3.677421 1.090189 1.758341 1.811128 0.000000 2.394710 3.312038 2.976232 4.005914 3.258752 1.444185 2.972422 3.251656 4.003247 2.913829 2.239878 3.884457 3.152417 2.916827 3.888523 4.334456 5.165155 4.622370 4.621610 0.000000 2.840200 3.836877 2.152705 3.048839 2.442585 2.981506 3.368647 4.201977 4.024545 2.831946 2.703857 3.798312 1.955760 1.115456 1.760023 2.890523 3.644251 2.840941 3.601835 2.244816 0.000000 3.245274 4.050502 3.851564 4.906701 3.973111 1.976670 3.847847 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C H C H H C C H H C H H C C H C H H H O H H C H H H C H H H -0.141780 0.174633 -0.269521 0.174792 0.178574 0.212046 -0.269360 0.178490 0.174881 -0.332296 0.259249 0.202511 0.254571 -0.332291 0.202481 -0.473525 0.241220 0.215444 0.215414 -0.588156 0.258958 0.343912 -0.396511 0.151323 0.160436 0.144687 -0.396602 0.160426 0.151390 0.144603 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7694 2.7443 -0.3963 4.6794 -46.5925 -48.4251 -58.2267 -11.4546 3.0894 -2.9276 4.4889 2.6563 -7.1453 -11.4546 3.0894 -2.9276 -39.0970 8.8166 7.1102 -18.8065 21.8756 -4.7717 -5.5622 -4.0194 10.5880 1.1492 -858.6326 -839.5988 -448.3940 196.5186 -80.1920 216.1938 8.8553 -95.6738 21.5254 -259.8352 -228.2449 -200.9442 4.6191 -27.7948 84.9277 0 -467.3910175 7.939E-9 2.219E-5 3.3374213,1.9749174,-5.3123387,-8.5162187,2.2968859,-2.176625 C01 [X(C10H19O1)] -1.4923672 1.0950465 -0.1432191 0.000006631 -0.000013873 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-0.000005625 -0.000001006 0.000000378 -0.000002554 0.000003908 -0.000003584 0.000001722 -0.000005203 136.1064 AuxInfo=1/0/N:16,23,27,10,14,7,3,13,1,6,20/E:(2,3)(4,5)(6,7)/CRV:8.3/rA:30nCHCHHCCHHCHHC3CHCHHHOHHCHHHCHHH/rB:s1;s1;s3;s3;s1;s1;s7;s7;s7;s10;s10;s10;s3s13;s14;s13;s16;s16;s16;s6;s14;s20;s6;s23;s23;s23;s6;s27;s27;s27;/rC:1.0694,.0007,-.5403;2.0571,-.0183,-1.0135;.0326,-.0815,-1.6692;.2781,.6634,-2.4326;.0558,-1.0477,-2.1731;1.062,-1.2069,.4349;.9257,1.3707,.1369;1.6119,1.4833,.9761;1.1949,2.1523,-.5805;-.4997,1.647,.6344;-.713,.9032,1.4389;-.6419,2.6351,1.08;-1.579,1.2951,-.272;-1.4008,.1806,-1.1868;-2.1548,.1733,-1.9781;-2.8633,1.9955,-.2004;-2.7659,2.8278,-.9198;-3.7038,1.3886,-.5408;-3.0526,2.4487,.7739;-.2309,-1.1988,1.0729;-1.6662,-.6488,-.4889;-.2698,-1.9387,1.6888;2.15,-1.0696,1.4993;2.1695,-1.9612,2.132;3.1393,-.9725,1.0458;1.9804,-.211,2.1511;1.2469,-2.5272,-.3119;2.173,-2.5294,-.8919;1.3085,-3.3548,.4002;.4143,-2.7376,-.9852; Gaussian 16 GINC-EXP-5-17 APOTLURI1 Title Card Required ES64L-G16RevC.01 RmPW1PW91 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:16,23,27,10,14,7,3,13,1,6,20/E:(2,3)(4,5)(6,7)/CRV:8.3/rA:30nCHCHHCCHHCHHC3CHCHHHOHHCHHHCHHH/rB:s1;s1;s3;s3;s1;s1;s7;s7;s7;s10;s10;s10;s3s13;s14;s13;s16;s16;s16;s6;s14;s20;s6;s23;s23;s23;s6;s27;s27;s27;/rC:1.0694,.0007,-.5403;2.0571,-.0183,-1.0135;.0326,-.0815,-1.6692;.2781,.6634,-2.4326;.0558,-1.0477,-2.1731;1.062,-1.2069,.4349;.9257,1.3707,.1369;1.6119,1.4833,.9761;1.1949,2.1523,-.5805;-.4997,1.647,.6344;-.713,.9032,1.4389;-.6419,2.6351,1.08;-1.579,1.2951,-.272;-1.4008,.1806,-1.1868;-2.1548,.1733,-1.9781;-2.8633,1.9955,-.2004;-2.7659,2.8278,-.9198;-3.7038,1.3886,-.5408;-3.0526,2.4487,.7739;-.2309,-1.1988,1.0729;-1.6662,-.6488,-.4889;-.2698,-1.9387,1.6888;2.15,-1.0696,1.4993;2.1695,-1.9612,2.132;3.1393,-.9725,1.0458;1.9804,-.211,2.1511;1.2469,-2.5272,-.3119;2.173,-2.5294,-.8919;1.3085,-3.3548,.4002;.4143,-2.7376,-.9852; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 3 3 6 6 6 7 7 7 10 10 10 13 13 14 14 16 16 16 20 23 23 23 27 27 27 2 3 6 7 4 5 14 20 23 27 8 9 10 11 12 13 14 16 15 21 17 18 19 22 24 25 26 28 29 30 1.0954 1.535 1.5522 1.5349 1.0945 1.0899 1.5349 1.4417 1.5282 1.5282 1.0899 1.0945 1.5349 1.1162 1.0931 1.4526 1.4528 1.4646 1.0931 1.116 1.1045 1.0912 1.0911 0.9635 1.0935 1.0927 1.0912 1.0927 1.0935 1.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 3 3 6 1 1 1 4 4 5 1 1 1 20 20 23 1 1 1 8 8 9 7 7 7 11 11 12 10 10 14 3 3 3 13 13 15 13 13 13 17 17 18 6 6 6 6 24 24 25 6 6 6 28 28 29 1 1 1 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 20 23 23 23 23 23 23 27 27 27 27 27 27 3 6 7 6 7 7 4 5 14 5 14 14 20 23 27 23 27 27 8 9 10 9 10 10 11 12 13 12 13 13 14 16 16 13 15 21 15 21 21 17 18 19 18 19 19 22 24 25 26 25 26 26 28 29 30 29 30 30 106.8809 105.2051 106.888 114.6542 108.001 114.629 108.9681 111.9097 112.9845 106.0243 108.204 108.4556 106.1391 111.3626 111.3789 109.2529 109.2468 109.3796 111.898 108.9748 112.9945 106.0274 108.4496 108.2016 106.9216 114.5588 116.3649 106.4837 98.4157 112.1276 119.183 120.3428 120.3406 116.325 114.5497 106.962 112.1102 98.4667 106.4767 104.5453 113.2251 113.2274 106.4877 106.4933 112.0858 108.348 110.025 111.3201 112.0888 107.2426 107.3821 108.5849 111.3313 110.0255 112.0717 107.2452 108.5865 107.3837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2 2 2 6 6 6 7 7 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 1 1 1 4 4 4 5 5 5 1 23 27 1 1 1 20 20 20 27 27 27 1 1 1 20 20 20 23 23 23 1 1 1 8 8 8 9 9 9 7 7 11 11 12 12 10 10 10 16 16 16 10 10 10 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 20 20 20 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 4 5 14 4 5 14 4 5 14 20 23 27 20 23 27 20 23 27 8 9 10 8 9 10 8 9 10 13 15 21 13 15 21 13 15 21 22 22 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 11 12 13 11 12 13 11 12 13 14 16 14 16 14 16 3 15 21 3 15 21 17 18 19 17 18 19 -49.631 67.296 -169.9364 -165.7897 -48.8627 73.9049 65.0656 -178.0075 -55.2399 179.85 61.0484 -61.3469 -63.0306 178.1678 55.7725 62.7356 -56.066 -178.4613 -67.3753 49.5528 169.8665 177.9328 -65.139 55.1746 48.7738 165.702 -73.9844 43.9058 177.3521 -64.9174 -76.8354 56.6109 174.3414 168.5762 -57.9775 59.753 -179.9471 -59.765 59.8548 -176.2034 -57.4583 64.3861 66.8747 -174.3801 -52.5357 -52.663 66.0822 -172.0734 57.3006 176.0564 -64.5417 174.2283 -67.0159 52.3859 -66.2302 52.5256 171.9274 64.9667 -177.3161 -43.7887 -59.6911 58.0261 -168.4464 -174.2788 -56.5617 76.9658 30.6913 -153.4952 -82.9943 92.8192 165.3028 -18.8837 -30.7452 -165.2814 83.0037 153.4412 18.9049 -92.8099 92.1595 -152.3474 -23.3414 -92.0757 23.4174 152.4234 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00203 0.00237 0.00296 0.00319 0.00332 0.00487 0.00747 0.01065 0.01314 0.02530 0.02972 0.03439 0.03775 0.03877 0.03997 0.04126 0.04223 0.04301 0.04421 0.04428 0.04517 0.04571 0.04678 0.05161 0.05400 0.05551 0.06672 0.06829 0.06955 0.07446 0.07463 0.07802 0.08231 0.08485 0.09321 0.11174 0.11953 0.12153 0.12528 0.12582 0.12630 0.13981 0.14131 0.14479 0.14877 0.14958 0.16663 0.18231 0.18694 0.19687 0.20088 0.22870 0.23213 0.25236 0.25955 0.26082 0.28637 0.28758 0.29232 0.29865 0.30107 0.32327 0.33254 0.33489 0.34008 0.34015 0.34354 0.34404 0.34521 0.34718 0.34833 0.34903 0.35093 0.35131 0.35287 0.35352 0.35445 0.35534 0.35688 0.35817 0.38005 0.38216 0.53888 Angle between quadratic step and forces= 59.21 degrees. 1 2 0.00028062 0.00000008 0.00000008 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 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.06991 2.90064 2.93328 2.90060 2.06829 2.05964 2.90060 2.72447 2.88787 2.88785 2.05962 2.06828 2.90054 2.10933 2.06570 2.74505 2.74544 2.76773 2.06573 2.10902 2.08721 2.06199 2.06197 1.82074 2.06642 2.06483 2.06211 2.06485 2.06639 2.06210 1.86542 1.83618 1.86555 2.00109 1.88497 2.00065 1.90185 1.95319 1.97195 1.85047 1.88852 1.89291 1.85248 1.94364 1.94393 1.90682 1.90672 1.90904 1.95299 1.90197 1.97213 1.85053 1.89280 1.88847 1.86613 1.99943 2.03095 1.85849 1.71768 1.95700 2.08014 2.10038 2.10034 2.03025 1.99927 1.86684 1.95669 1.71857 1.85837 1.82466 1.97615 1.97619 1.85856 1.85866 1.95627 1.89103 1.92030 1.94290 1.95632 1.87174 1.87417 1.89516 1.94310 1.92031 1.95602 1.87178 1.89519 1.87420 -0.86622 1.17454 -2.96595 -2.89358 -0.85281 1.28988 1.13561 -3.10682 -0.96412 3.13898 1.06550 -1.07070 -1.10009 3.10961 0.97341 1.09494 -0.97854 -3.11474 -1.17592 0.86486 2.96473 3.10551 -1.13689 0.96298 0.85126 2.89205 -1.29127 0.76630 3.09538 -1.13302 -1.34103 0.98805 3.04283 2.94221 -1.01190 1.04289 -3.14067 -1.04310 1.04466 -3.07533 -1.00284 1.12375 1.16718 -3.04351 -0.91692 -0.91914 1.15335 -3.00325 1.00008 3.07276 -1.12647 3.04086 -1.16965 0.91431 -1.15594 0.91674 3.00070 1.13388 -3.09475 -0.76426 -1.04181 1.01275 -2.93994 -3.04174 -0.98719 1.34331 0.53566 -2.67900 -1.44852 1.62000 2.88508 -0.32958 -0.53660 -2.88471 1.44869 2.67805 0.32995 -1.61984 1.60849 -2.65896 -0.40738 -1.60702 0.40871 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-0.00002 -0.00000 -0.00002 0.00007 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00015 -0.00014 -0.00019 -0.00019 -0.00018 -0.00023 -0.00013 -0.00011 -0.00017 -0.00016 -0.00015 -0.00017 -0.00012 -0.00011 -0.00013 -0.00019 -0.00018 -0.00020 0.00004 0.00006 0.00011 0.00002 0.00004 0.00009 0.00008 0.00010 0.00014 0.00018 -0.00047 -0.00045 0.00017 -0.00048 -0.00045 0.00019 -0.00047 -0.00044 0.00007 0.00001 0.00012 -0.00027 -0.00028 -0.00026 -0.00026 -0.00026 -0.00024 -0.00033 -0.00033 -0.00031 0.00005 0.00007 0.00004 0.00004 0.00005 0.00003 0.00011 0.00013 0.00010 0.00050 0.00051 -0.00004 0.00050 0.00050 -0.00004 0.00052 0.00052 -0.00002 0.00010 0.00030 -0.00040 -0.00021 -0.00038 -0.00018 -0.00016 0.00042 0.00041 -0.00036 0.00022 0.00021 0.00003 -0.00038 0.00039 0.00023 -0.00018 0.00059 2.06991 2.90063 2.93316 2.90059 2.06828 2.05966 2.90060 2.72446 2.88786 2.88785 2.05964 2.06828 2.90054 2.10917 2.06576 2.74516 2.74557 2.76749 2.06578 2.10884 2.08738 2.06197 2.06195 1.82079 2.06644 2.06483 2.06212 2.06485 2.06641 2.06212 1.86544 1.83620 1.86557 2.00109 1.88494 2.00063 1.90183 1.95323 1.97196 1.85048 1.88855 1.89284 1.85248 1.94359 1.94388 1.90684 1.90673 1.90911 1.95303 1.90196 1.97214 1.85053 1.89272 1.88851 1.86642 1.99933 2.03087 1.85839 1.71801 1.95677 2.08017 2.10037 2.10032 2.03012 1.99916 1.86716 1.95645 1.71897 1.85827 1.82410 1.97635 1.97641 1.85842 1.85854 1.95654 1.89087 1.92028 1.94296 1.95631 1.87171 1.87417 1.89515 1.94317 1.92030 1.95599 1.87176 1.89518 1.87420 -0.86638 1.17440 -2.96614 -2.89377 -0.85299 1.28965 1.13548 -3.10693 -0.96429 3.13882 1.06535 -1.07087 -1.10021 3.10950 0.97328 1.09475 -0.97872 -3.11494 -1.17588 0.86492 2.96484 3.10554 -1.13685 0.96307 0.85134 2.89214 -1.29113 0.76648 3.09491 -1.13347 -1.34086 0.98757 3.04238 2.94240 -1.01237 1.04244 -3.14060 -1.04308 1.04478 -3.07560 -1.00311 1.12349 1.16693 -3.04377 -0.91716 -0.91947 1.15302 -3.00356 1.00014 3.07283 -1.12642 3.04089 -1.16959 0.91433 -1.15583 0.91687 3.00080 1.13438 -3.09425 -0.76430 -1.04131 1.01325 -2.93999 -3.04122 -0.98666 1.34328 0.53576 -2.67870 -1.44893 1.61980 2.88470 -0.32977 -0.53677 -2.88429 1.44910 2.67770 0.33017 -1.61962 1.60851 -2.65934 -0.40699 -1.60680 0.40853 2.66088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.001414 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.852376e-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 R27 R28 R29 R30 1 1 1 1 3 3 3 6 6 6 7 7 7 10 10 10 13 13 14 14 16 16 16 20 23 23 23 27 27 27 2 3 6 7 4 5 14 20 23 27 8 9 10 11 12 13 14 16 15 21 17 18 19 22 24 25 26 28 29 30 1.0954 1.535 1.5522 1.5349 1.0945 1.0899 1.5349 1.4417 1.5282 1.5282 1.0899 1.0945 1.5349 1.1162 1.0931 1.4526 1.4528 1.4646 1.0931 1.116 1.1045 1.0912 1.0911 0.9635 1.0935 1.0927 1.0912 1.0927 1.0935 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 3 3 6 1 1 1 4 4 5 1 1 1 20 20 23 1 1 1 8 8 9 7 7 7 11 11 12 10 10 14 3 3 3 13 13 15 13 13 13 17 17 18 6 6 6 6 24 24 25 6 6 6 28 28 29 1 1 1 1 1 1 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 20 23 23 23 23 23 23 27 27 27 27 27 27 3 6 7 6 7 7 4 5 14 5 14 14 20 23 27 23 27 27 8 9 10 9 10 10 11 12 13 12 13 13 14 16 16 13 15 21 15 21 21 17 18 19 18 19 19 22 24 25 26 25 26 26 28 29 30 29 30 30 106.8809 105.2051 106.888 114.6542 108.001 114.629 108.9681 111.9097 112.9845 106.0243 108.204 108.4556 106.1391 111.3626 111.3789 109.2529 109.2468 109.3796 111.898 108.9748 112.9945 106.0274 108.4496 108.2016 106.9216 114.5588 116.3649 106.4837 98.4157 112.1276 119.183 120.3428 120.3406 116.325 114.5497 106.962 112.1102 98.4667 106.4767 104.5453 113.2251 113.2274 106.4877 106.4933 112.0858 108.348 110.025 111.3201 112.0888 107.2426 107.3821 108.5849 111.3313 110.0255 112.0717 107.2452 108.5865 107.3837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2 2 2 6 6 6 7 7 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 1 1 1 4 4 4 5 5 5 1 23 27 1 1 1 20 20 20 27 27 27 1 1 1 20 20 20 23 23 23 1 1 1 8 8 8 9 9 9 7 7 11 11 12 12 10 10 10 16 16 16 10 10 10 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 20 20 20 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 4 5 14 4 5 14 4 5 14 20 23 27 20 23 27 20 23 27 8 9 10 8 9 10 8 9 10 13 15 21 13 15 21 13 15 21 22 22 22 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 11 12 13 11 12 13 11 12 13 14 16 14 16 14 16 3 15 21 3 15 21 17 18 19 17 18 -49.631 67.296 -169.9364 -165.7897 -48.8627 73.9049 65.0656 -178.0075 -55.2399 179.85 61.0484 -61.3469 -63.0306 178.1678 55.7725 62.7356 -56.066 -178.4613 -67.3753 49.5528 169.8665 177.9328 -65.139 55.1746 48.7738 165.702 -73.9844 43.9058 177.3521 -64.9174 -76.8354 56.6109 174.3414 168.5762 -57.9775 59.753 -179.9471 -59.765 59.8548 -176.2034 -57.4583 64.3861 66.8747 -174.3801 -52.5357 -52.663 66.0822 -172.0734 57.3006 176.0564 -64.5417 174.2283 -67.0159 52.3859 -66.2302 52.5256 171.9274 64.9667 -177.3161 -43.7887 -59.6911 58.0261 -168.4464 -174.2788 -56.5617 76.9658 30.6913 -153.4952 -82.9943 92.8192 165.3028 -18.8837 -30.7452 -165.2814 83.0037 153.4412 18.9049 -92.8099 92.1595 -152.3474 -23.3414 -92.0757 23.4174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 30 30 30 1.00e+00 60 F 0.000000 1.095351 0.000000 1.534953 2.128925 0.000000 2.155486 2.375557 1.094489 0.000000 2.189181 2.531659 1.089915 1.744824 0.000000 1.552223 2.121567 2.598697 3.512118 2.799895 0.000000 1.534932 2.129000 2.483604 2.742596 3.455582 2.598313 0.000000 2.189011 2.532112 3.455473 3.751096 4.329500 2.798591 1.089906 0.000000 2.155553 2.375284 2.743329 2.547081 3.751447 3.511751 1.094487 1.744850 0.000000 2.559806 3.467917 2.928801 3.313492 3.930922 3.259363 1.534897 2.145378 2.145531 0.000000 2.812209 3.812698 3.344484 4.003502 4.176497 2.934383 2.144566 2.440423 3.046019 1.116207 0.000000 3.534633 4.325220 3.923336 4.131834 4.963027 4.252010 2.223855 2.533188 2.522761 1.093123 1.770100 0.000000 2.959974 3.936474 2.538608 2.918214 3.431530 3.705971 2.538958 3.431440 2.919655 1.452620 1.957199 2.121614 0.000000 2.559702 3.467888 1.534929 2.145590 2.145490 3.258848 2.929286 3.930784 3.315481 2.505768 2.808771 3.426097 1.452825 0.000000 3.534523 4.325182 2.223785 2.522995 2.532898 4.251532 3.923857 4.963051 4.134050 3.425886 3.779927 4.207288 2.121593 1.093136 0.000000 4.422764 5.378344 3.854540 4.077420 4.655457 5.105515 3.854973 4.655543 4.079025 2.530764 2.916216 2.642557 1.464620 2.530913 2.642464 0.000000 4.779736 5.600876 4.105742 4.029720 4.954965 5.724188 4.107022 4.956553 4.032309 2.990880 3.671825 2.923652 2.043914 2.990358 2.922281 1.104505 0.000000 4.970958 5.949051 4.170810 4.467700 4.768101 5.513785 4.678943 5.528776 4.958101 3.422615 3.619450 3.681863 2.143866 2.679685 2.437714 1.091157 1.759159 0.000000 4.971003 5.948941 4.678607 4.956060 5.529172 5.514330 4.170725 4.767648 4.468097 2.679396 2.881791 2.437166 2.143887 3.423023 3.682057 1.091148 1.759216 1.810126 0.000000 2.394181 3.313868 2.972670 4.001904 3.262126 1.441728 2.969214 3.255564 3.999528 2.891922 2.187375 3.855818 3.137777 2.894399 3.859163 4.330602 5.158555 4.621736 4.621225 0.000000 2.812205 3.812624 2.145014 3.046349 2.441519 2.933945 3.344913 4.175941 4.005110 2.809558 2.652147 3.780825 1.957987 1.116046 1.769900 2.916930 3.671781 2.881988 3.620994 2.191330 0.000000 3.244051 4.050329 3.849228 4.904775 3.976673 1.970138 3.845796 3.969745 4.902173 3.744620 2.887091 4.629105 4.002032 3.746931 4.632528 5.076709 5.979557 5.275906 5.275464 0.963496 2.890686 0.000000 2.544198 2.725443 3.936803 4.686856 4.227537 1.528195 3.051211 2.660866 3.951921 3.892152 3.477323 4.657749 4.757524 4.624437 5.671708 6.116876 6.723626 6.668734 6.322271 2.422178 4.323573 2.578124 0.000000 3.492910 3.698901 4.748492 5.594746 4.882168 2.162309 4.077897 3.675802 5.022749 4.731495 4.122358 5.489679 5.516682 5.324308 6.336317 6.813548 7.523719 7.270610 6.968659 2.732172 4.827439 2.479352 1.093501 0.000000 2.783398 2.514473 4.220956 4.791864 4.458123 2.177956 3.349131 2.892844 4.023601 4.502652 4.302645 5.226197 5.398223 5.189059 6.203621 6.811257 7.292271 7.410893 7.079429 3.377918 5.055054 3.601306 1.092661 1.760111 0.000000 2.849239 3.171409 4.290081 4.967132 4.806478 2.186394 2.769689 2.094484 3.696410 3.450141 3.000441 4.015424 4.561628 4.767238 5.856442 5.818857 6.418082 6.489654 5.856734 2.650999 4.523156 2.874385 1.091219 1.760526 1.773325 0.000000 2.544434 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1.760531 0.000000 1.9410703 0.7735238 0.7195311 1 -467.391017531 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 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=593109500. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.00D-14 1.08D-09 XBig12= 6.99D+01 2.09D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.00D-14 1.08D-09 XBig12= 3.15D+00 1.90D-01. 90 vectors produced by pass 2 Test12= 1.00D-14 1.08D-09 XBig12= 2.36D-02 1.48D-02. 90 vectors produced by pass 3 Test12= 1.00D-14 1.08D-09 XBig12= 4.09D-05 5.41D-04. 90 vectors produced by pass 4 Test12= 1.00D-14 1.08D-09 XBig12= 4.92D-08 1.92D-05. 61 vectors produced by pass 5 Test12= 1.00D-14 1.08D-09 XBig12= 4.20D-11 5.82D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.08D-09 XBig12= 3.58D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 514 with 93 vectors. Isotropic polarizability for W= 0.000000 105.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT1969.400S 2025-04-24T20:26:46.000 -10.42754 -10.39878 -10.39877 -10.39639 -10.35478 -10.35475 -1.19046 -1.06887 -0.98384 -0.94864 -0.92975 -0.88281 -0.83894 -0.81209 -0.78702 -0.74062 -0.69598 -0.67752 -0.64736 -0.63942 -0.62555 -0.61842 -0.61026 -0.58538 -0.57620 -0.57554 -0.56664 -0.56336 -0.55114 -0.52436 -0.52357 -0.50688 -0.49872 -0.49677 -0.48580 -0.47186 -0.45279 -0.41961 -0.26417 -0.06475 -0.03607 -0.03216 -0.01691 -0.00783 -0.00549 0.00601 0.00910 0.01513 0.01831 0.03433 0.04166 0.04657 0.05138 0.06364 0.06431 0.06441 0.08164 0.09011 0.09293 0.10747 0.11194 0.12072 0.13059 0.13576 0.14586 0.14684 0.15240 0.17193 0.20551 0.33936 0.35814 0.37114 0.37928 0.38878 0.40001 0.41905 0.43106 0.44137 0.46628 0.47396 0.48075 0.50534 0.50967 0.52539 0.53849 0.54383 0.56253 0.57188 0.59897 0.61727 0.62198 0.64418 0.66053 0.66777 0.67245 0.69536 0.69601 0.71096 0.71473 0.73096 0.74733 0.74809 0.76404 0.76772 0.77170 0.77884 0.79511 0.79914 0.80002 0.80690 0.81917 0.81963 0.84890 0.85450 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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 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6546 82.6845 133.8122 187.1243 210.4899 212.6701 240.2804 293.9545 307.2969 320.6003 346.2381 367.0322 387.5136 401.7829 415.0075 416.2976 466.6916 504.0112 580.5300 615.3586 659.8592 723.6563 780.1058 848.7242 857.6147 882.4295 917.4909 939.1369 944.1633 964.4578 973.9127 1010.4838 1019.8561 1056.1863 1068.2247 1072.2578 1134.6198 1142.5237 1175.6139 1199.6745 1209.2658 1239.5521 1242.7974 1296.0917 1302.4025 1328.9226 1335.0531 1356.1248 1367.8624 1369.3559 1374.5015 1397.7649 1409.4003 1413.0541 1421.3700 1439.3278 1467.0222 1476.4419 1492.0359 1494.9338 1508.2386 1513.3607 1517.6645 1519.0580 1539.0768 2884.6904 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