Gaussian 16 GINC-IRENE4258 PENASFRA me_naphthalene_hydride AS64L-G16RevC.02 12-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 192.96749999999997 -1 1 AuxInfo=1/0/N:18,22,27,31,12,6,9,5,13,1,4,8,2,3,17,26/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:35nC3C3C3C3C3C3HC3C3HHC3C3HHHB4CHHHCHHHNCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s17;s18;s18;s18;s17;s22;s22;s22;s2;s26;s27;s27;s27;s26;s31;s31;s31;s17;/rC:-5.3859,-.3911,.7615;-4.0568,-.6436,.5597;-3.116,.3477,.1465;-3.6494,1.6722,.0422;-5.0307,1.9164,.2472;-5.8914,.9088,.5784;-6.0545,-1.1803,1.0852;-1.7248,.0842,-.1491;-2.7865,2.7516,-.2667;-5.3952,2.9327,.1379;-6.9466,1.1024,.7282;-1.456,2.5178,-.4568;-.9523,1.2008,-.406;-3.2009,3.7515,-.341;-.7823,3.3396,-.6769;.1015,1.0625,-.6178;-1.0417,-1.3947,-.4366;.5802,-1.3615,-.5703;.9715,-2.3805,-.6809;.9161,-.8061,-1.4571;1.0837,-.9199,.2997;-1.722,-2.0112,-1.8006;-1.3908,-1.4201,-2.6644;-1.4117,-3.0479,-1.9847;-2.82,-1.989,-1.8358;-3.5552,-1.9798,.9116;-3.3932,-2.1242,2.383;-4.3697,-2.0827,2.8639;-2.9066,-3.0788,2.5845;-2.7641,-1.3088,2.7361;-4.3029,-3.117,.3224;-3.6929,-4.0133,.4321;-5.2507,-3.2544,.8416;-4.476,-2.9167,-.7317;-1.2269,-2.186,.5292; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_naphthalene_hydride.log nprocshared=128 mem=30GB chk=me_naphthalene_hydride.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_naphthalene_hydride Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 18 18 18 22 22 22 26 26 27 27 27 31 31 31 2 6 7 3 26 4 8 5 9 6 10 11 13 17 12 14 13 15 16 18 22 35 19 20 21 23 24 25 27 31 28 29 30 32 33 34 1.3679 1.4066 1.0838 1.4277 1.4699 1.4317 1.4465 1.4177 1.4159 1.366 1.0852 1.0832 1.3819 1.6542 1.3643 1.0849 1.4109 1.0852 1.0838 1.6277 1.6442 1.2622 1.0971 1.0989 1.0979 1.0978 1.0977 1.0988 1.4874 1.4831 1.0893 1.0902 1.0887 1.0898 1.0893 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 18 18 22 17 17 17 19 19 20 17 17 17 23 23 24 2 2 27 26 26 26 28 28 29 26 26 26 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 6 7 7 3 26 26 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 18 22 35 22 35 35 19 20 21 20 21 21 23 24 25 24 25 25 27 31 31 28 29 30 29 30 30 32 33 34 33 34 34 120.037 120.5977 119.3497 123.6944 117.6468 118.3988 114.7082 124.4979 120.7935 120.7845 119.6129 119.6025 121.463 118.2982 120.2385 119.1313 119.8133 121.0329 115.3657 126.5531 117.3412 119.61 118.9992 121.3897 120.2053 120.2594 119.5113 124.1535 118.4728 117.3367 114.0476 107.9701 111.5237 110.5941 102.8218 109.8148 110.1604 112.4071 113.5816 106.2053 106.8501 107.2177 109.0323 112.1045 115.6216 106.935 105.3886 107.2263 111.2413 115.462 111.9305 109.5914 108.4481 108.1187 110.6021 110.2637 109.7596 107.9673 110.2385 108.9208 109.5974 109.7781 110.2999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 26 26 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 13 13 13 4 4 14 14 9 9 15 15 8 8 8 22 22 22 35 35 35 8 8 8 18 18 18 35 35 35 2 2 2 31 31 31 2 2 2 27 27 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 26 26 26 26 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 31 31 31 31 31 31 3 26 3 26 5 11 5 11 4 8 4 8 27 31 27 31 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 18 22 35 18 22 35 13 15 13 15 8 16 8 16 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 32 33 34 32 33 34 -0.8298 173.2085 -179.3833 -5.3449 -2.4059 179.3036 176.1656 -2.1249 4.1077 -176.1228 -169.8887 9.8809 -76.6781 52.2908 97.6842 -133.3468 -4.3454 175.5187 175.8757 -4.2602 -173.9556 16.2274 5.8007 -164.0163 1.4586 -178.7493 -178.4055 1.3866 -0.2246 -179.8573 179.6411 0.0084 2.0681 -179.6629 -177.72 0.5489 -3.2503 179.026 167.5498 -10.1739 -173.3986 63.2579 -57.4723 16.9618 -106.3817 132.8881 2.8629 -178.9303 -177.5133 0.6934 -1.0542 176.6933 -179.2744 -1.5268 175.5735 -66.2005 55.7596 -62.5171 55.709 177.6691 54.6703 172.8964 -65.1435 69.1086 -172.683 -49.3653 -56.3077 61.9007 -174.7816 -169.0992 -50.8908 72.4269 66.062 -173.1101 -54.1542 -64.7613 56.0666 175.0225 165.1403 -75.1657 45.9832 -66.2299 53.4641 174.613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 15 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00348 0.00500 0.00583 0.01011 0.01153 0.01484 0.01514 0.01800 0.01894 0.01979 0.02090 0.02127 0.02144 0.02230 0.02249 0.02293 0.02314 0.02356 0.02432 0.03109 0.04132 0.04736 0.04848 0.05107 0.05284 0.05477 0.05650 0.06875 0.07005 0.07096 0.07481 0.07944 0.11915 0.13954 0.15391 0.15814 0.15908 0.15969 0.15976 0.15991 0.15997 0.15999 0.16004 0.16006 0.16012 0.16030 0.16060 0.16116 0.16227 0.16612 0.17338 0.18002 0.20165 0.20594 0.21229 0.21525 0.21810 0.21989 0.22097 0.22348 0.23098 0.23742 0.24418 0.25693 0.28201 0.32778 0.33703 0.33819 0.33862 0.33997 0.34032 0.34065 0.34297 0.34532 0.34780 0.34814 0.34893 0.34969 0.35051 0.35255 0.35369 0.35379 0.35406 0.35579 0.35617 0.36073 0.36657 0.38441 0.39325 0.41409 0.42003 0.43100 0.43832 0.47825 0.49880 0.50610 0.50967 0.72002 -8.37592450e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.61233 2.66260 2.04679 2.73589 2.65193 2.70322 2.74394 2.68729 2.67839 2.57753 2.05248 2.05165 2.62164 3.14477 2.58072 2.05285 2.66381 2.05396 2.04881 3.11700 3.11677 2.32605 2.07848 2.08388 2.08086 2.08243 2.07977 2.07337 2.74023 2.72093 2.09054 2.06493 2.05530 2.06665 2.09199 2.06418 2.12034 2.09139 2.06945 2.09785 2.09920 2.08551 2.02454 2.16277 2.09537 2.11128 2.09328 2.07826 2.10198 2.07045 2.11058 2.08895 2.08570 2.10683 2.00861 2.20662 2.04988 2.08685 2.07617 2.12015 2.09119 2.10037 2.08986 2.17186 2.06642 2.04335 1.95409 1.87583 1.96776 1.89121 1.86043 1.91338 1.90570 1.98057 1.99132 1.85752 1.85328 1.86668 1.94601 1.93948 1.97511 1.86071 1.86806 1.86850 2.00733 2.06170 1.96084 1.94049 1.91258 1.92478 1.90206 1.90485 1.87787 1.89395 1.98615 1.92333 1.87773 1.88563 1.89414 -0.10274 3.00061 3.10797 -0.07186 -0.05836 -3.13783 3.01495 -0.06452 0.21651 -2.89074 -2.88714 0.28880 -1.99532 0.38673 1.10830 -2.79284 -0.18236 2.98825 2.92630 -0.18627 -2.97715 0.37416 0.20010 -2.73177 0.03128 -3.08999 -3.13909 0.02283 0.03830 -3.10905 -3.07482 0.06101 0.09396 -3.11053 -3.06843 0.01027 -0.07935 3.12424 2.87235 -0.20724 2.97925 0.90436 -1.20613 0.05175 -2.02313 2.14957 0.08517 -3.12034 -3.05051 0.02716 -0.06396 3.01639 3.14117 -0.06167 3.14051 -1.07392 1.07027 -1.07691 0.99185 3.13604 0.98116 3.04992 -1.08908 1.02854 3.10175 -1.07854 -1.08630 0.98692 3.08982 -3.11028 -1.03706 1.06583 1.34222 -2.83722 -0.77317 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0.00003 0.00007 0.00005 0.00009 -0.00003 0.00000 -0.00007 -0.00003 0.00009 0.00007 0.00008 0.00017 0.00015 0.00017 0.00002 -0.00000 0.00002 -0.00021 -0.00012 -0.00021 -0.00028 -0.00019 -0.00028 -0.00024 -0.00015 -0.00024 -0.00002 -0.00002 -0.00005 0.00013 0.00012 0.00010 0.00019 0.00018 0.00018 0.00004 0.00003 0.00003 2.61232 2.66259 2.04679 2.73588 2.65192 2.70323 2.74395 2.68729 2.67839 2.57753 2.05248 2.05165 2.62165 3.14479 2.58072 2.05285 2.66381 2.05396 2.04881 3.11697 3.11680 2.32606 2.07848 2.08388 2.08086 2.08240 2.07975 2.07337 2.74027 2.72096 2.09053 2.06493 2.05529 2.06663 2.09199 2.06419 2.12033 2.09141 2.06944 2.09788 2.09919 2.08548 2.02453 2.16278 2.09536 2.11128 2.09328 2.07827 2.10198 2.07044 2.11058 2.08896 2.08571 2.10683 2.00860 2.20660 2.04990 2.08685 2.07616 2.12015 2.09119 2.10037 2.08987 2.17186 2.06640 2.04336 1.95411 1.87586 1.96780 1.89128 1.86044 1.91322 1.90567 1.98059 1.99134 1.85751 1.85328 1.86666 1.94608 1.93946 1.97495 1.86075 1.86810 1.86852 2.00730 2.06165 1.96080 1.94048 1.91256 1.92476 1.90207 1.90488 1.87786 1.89394 1.98616 1.92334 1.87772 1.88563 1.89413 -0.10266 3.00060 3.10808 -0.07185 -0.05835 -3.13790 3.01494 -0.06461 0.21641 -2.89084 -2.88714 0.28879 -1.99524 0.38665 1.10828 -2.79301 -0.18234 2.98825 2.92633 -0.18627 -2.97715 0.37419 0.20011 -2.73174 0.03135 -3.08996 -3.13899 0.02289 0.03828 -3.10909 -3.07487 0.06095 0.09387 -3.11054 -3.06848 0.01030 -0.07933 3.12422 2.87234 -0.20729 2.97923 0.90424 -1.20609 0.05177 -2.02322 2.14963 0.08520 -3.12027 -3.05046 0.02725 -0.06399 3.01639 3.14110 -0.06171 3.14060 -1.07385 1.07035 -1.07674 0.99200 3.13621 0.98118 3.04992 -1.08906 1.02833 3.10164 -1.07874 -1.08657 0.98674 3.08954 -3.11052 -1.03721 1.06559 1.34221 -2.83725 -0.77322 -1.08295 1.02078 3.08481 2.90300 -1.29050 0.84158 -0.97929 1.11041 -3.04070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000609 0.000106 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.573347e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 18 18 18 22 22 22 26 26 27 27 27 31 31 31 2 6 7 3 26 4 8 5 9 6 10 11 13 17 12 14 13 15 16 18 22 35 19 20 21 23 24 25 27 31 28 29 30 32 33 34 1.3824 1.409 1.0831 1.4478 1.4033 1.4305 1.452 1.4221 1.4173 1.364 1.0861 1.0857 1.3873 1.6641 1.3657 1.0863 1.4096 1.0869 1.0842 1.6494 1.6493 1.2309 1.0999 1.1027 1.1011 1.102 1.1006 1.0972 1.4501 1.4399 1.1063 1.0927 1.0876 1.0936 1.107 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 18 18 22 17 17 17 19 19 20 17 17 17 23 23 24 2 2 27 26 26 26 28 28 29 26 26 26 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 6 7 7 3 26 26 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 18 22 35 22 35 35 19 20 21 20 21 21 23 24 25 24 25 25 27 31 31 28 29 30 29 30 30 32 33 34 33 34 34 121.4864 119.8277 118.5706 120.1982 120.2751 119.4908 115.9976 123.9176 120.0557 120.9676 119.936 119.0758 120.4344 118.6278 120.9273 119.6881 119.502 120.7127 115.0848 126.4298 117.4497 119.5678 118.9556 121.4758 119.8164 120.3422 119.7404 124.4382 118.3971 117.0751 111.9612 107.4774 112.7444 108.3585 106.5947 109.6287 109.1884 113.478 114.094 106.4282 106.1851 106.9528 111.4979 111.124 113.1652 106.6109 107.0317 107.0571 115.0116 118.1264 112.3478 111.1817 109.5825 110.2819 108.98 109.1398 107.5938 108.5152 113.7982 110.1985 107.5861 108.0385 108.5262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 26 26 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 13 13 13 4 4 14 14 9 9 15 15 8 8 8 22 22 22 35 35 35 8 8 8 18 18 18 35 35 35 2 2 2 31 31 31 2 2 2 27 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 26 26 26 26 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 31 31 31 31 31 3 26 3 26 5 11 5 11 4 8 4 8 27 31 27 31 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 18 22 35 18 22 35 13 15 13 15 8 16 8 16 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 32 33 34 32 33 -5.8868 171.922 178.0738 -4.1173 -3.344 -179.7845 172.7438 -3.6968 12.4052 -165.6271 -165.4209 16.5469 -114.3235 22.1578 63.5008 -160.0178 -10.4486 171.2142 167.6649 -10.6723 -170.5783 21.4377 11.4651 -156.5189 1.792 -177.0434 -179.8567 1.3079 2.1942 -178.1357 -176.1744 3.4957 5.3834 -178.22 -175.8083 0.5883 -4.5462 179.0057 164.5738 -11.8743 170.6982 51.8162 -69.1061 2.9653 -115.9167 123.161 4.8801 -178.7821 -174.7815 1.5564 -3.6644 172.8266 179.9755 -3.5335 179.9378 -61.531 61.322 -61.7023 56.8289 179.6819 56.2162 174.7474 -62.3996 58.9307 177.7174 -61.7955 -62.2402 56.5465 177.0335 -178.206 -59.4192 61.0678 76.9037 -162.5609 -44.2996 -62.056 58.4793 176.7407 166.3186 -73.9501 48.2088 -56.1115 63.6198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 7 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.96749999999997 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0.38009 -0.10438 0.00239 0.00440 0.00475 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H C C H H C C H H H B C H H H C H H H N C H H H C H H H H -0.245838 -0.076598 -0.234157 0.474611 -0.275453 -0.566556 0.149640 0.156242 -0.262284 0.149317 0.200143 -0.567169 -0.085233 0.161680 0.191934 0.151383 -0.104947 -0.598133 0.125524 0.109057 0.106362 -0.630555 0.113937 0.094947 0.104439 0.271040 -0.444349 0.119551 0.176650 0.174032 -0.321892 0.178226 0.123201 0.164986 -0.083738 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.266958 -0.258279 -0.253526 -0.228558 -0.203802 0.072238 0.080093 0.082239 0.085546 0.093301 1.301842 1.159084 1.197858 1.225897 1.348881 0.162327 0.277139 0.712050 0.416567 0.127686 6.216496703150D+02 7.2994 3.5458 2.5477 8.5056 -127.4496 -113.8652 -114.1039 2.4112 -1.9589 -6.4616 -8.9767 4.6077 4.3690 2.4112 -1.9589 -6.4616 957.3313 105.8480 -15.4973 301.2067 15.0208 -8.2002 325.1032 32.6203 -0.4316 12.2066 -7644.1766 -2201.5566 -736.2153 -112.2306 336.2259 -212.1913 39.2262 282.8087 47.5929 -1588.0707 -1483.6660 -532.9411 -12.5956 87.9494 -64.4145 0 -624.5645275 7.415E-9 5.913E-6 -6.6739368,3.4257184,3.2482184,1.7926566,-1.456381,-4.804041 C01 [X(C14H19B1N1)] -2.6839332 0.8902634 1.2313272 0.000003644 -0.000007945 0.000005599 -0.000008038 0.000000416 -0.000006191 -0.000003765 -0.000007521 0.000003658 -0.000003019 0.000005226 0.000001420 -0.000000849 -0.000001343 0.000000977 -0.000000246 -0.000002244 0.000011122 -0.000001200 0.000000278 0.000007191 0.000013402 0.000005282 0.000004422 -0.000002995 -0.000001335 0.000002859 -0.000002270 -0.000001604 0.000003214 -0.000000790 -0.000003038 0.000005053 0.000000964 0.000000459 -0.000005504 -0.000003565 0.000009260 -0.000005890 -0.000003120 -0.000000572 -0.000002746 -0.000003702 0.000000605 -0.000000182 -0.000004761 0.000000179 -0.000005619 0.000001224 0.000008543 0.000000727 -0.000001801 0.000003051 0.000003890 -0.000001404 0.000000621 -0.000008417 -0.000001776 0.000002522 -0.000005285 0.000001882 0.000002264 -0.000009623 -0.000001506 -0.000012271 -0.000017889 -0.000005573 -0.000003051 0.000003971 -0.000001621 0.000005367 0.000002880 -0.000003220 0.000001880 0.000007337 0.000011703 0.000009350 -0.000017276 0.000009170 0.000001010 0.000024560 0.000007546 -0.000001963 -0.000003687 0.000004241 0.000001816 -0.000002189 0.000002665 -0.000000845 -0.000004707 0.000000429 -0.000008666 0.000007660 0.000000310 0.000004407 0.000003587 0.000003096 -0.000002679 0.000003496 -0.000001812 -0.000002134 -0.000000222 -0.000003245 -0.000005326 -0.000008197 192.96749999999997 AuxInfo=1/0/N:18,22,27,31,12,6,9,5,13,1,4,8,2,3,17,26/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:35nC3C3C3C3C3C3HC3C3HHC3C3HHHB4CHHHCHHHNCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s17;s18;s18;s18;s17;s22;s22;s22;s2;s26;s27;s27;s27;s26;s31;s31;s31;s17;/rC:-5.4674,-.4578,.3341;-4.1199,-.7376,.464;-3.1339,.2868,.191;-3.6345,1.6207,.0631;-5.0314,1.8732,-.0203;-5.9251,.8456,.057;-6.1988,-1.2373,.5095;-1.7184,.0204,.0068;-2.7316,2.7103,-.0176;-5.3677,2.8957,-.1656;-6.9911,1.0298,-.0349;-1.3868,2.4725,-.0176;-.9095,1.1464,-.0418;-3.1292,3.7191,-.0837;-.683,3.2997,-.0591;.1593,1.0087,-.1614;-1.0344,-1.4347,-.4223;.5706,-1.2828,-.7709;.9755,-2.2677,-1.0464;.7737,-.6127,-1.6228;1.1818,-.9247,.0721;-1.8118,-1.9676,-1.7757;-1.7247,-1.2444,-2.6026;-1.3772,-2.9121,-2.1368;-2.8826,-2.1462,-1.6164;-3.699,-2.0015,.9051;-3.028,-2.0102,2.1906;-3.7531,-1.9144,3.0206;-2.4743,-2.9448,2.3084;-2.3113,-1.1941,2.2472;-4.6053,-3.11,.7532;-4.0485,-4.038,.9106;-5.448,-3.0996,1.4711;-5.0128,-3.1278,-.2601;-1.1225,-2.2823,.466; Gaussian 16 GINC-IRENE4258 PENASFRA me_naphthalene_hydride AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.96749999999997 AuxInfo=1/0/N:18,22,27,31,12,6,9,5,13,1,4,8,2,3,17,26/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:35nC3C3C3C3C3C3HC3C3HHC3C3HHHB4CHHHCHHHNCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s9;s8s12;s9;s12;s13;s8;s17;s18;s18;s18;s17;s22;s22;s22;s2;s26;s27;s27;s27;s26;s31;s31;s31;s17;/rC:-5.4674,-.4578,.3341;-4.1199,-.7376,.464;-3.1339,.2868,.191;-3.6345,1.6207,.0631;-5.0314,1.8732,-.0203;-5.9251,.8456,.057;-6.1988,-1.2373,.5095;-1.7184,.0204,.0068;-2.7316,2.7103,-.0176;-5.3677,2.8957,-.1656;-6.9911,1.0298,-.0349;-1.3868,2.4725,-.0176;-.9095,1.1464,-.0418;-3.1292,3.7191,-.0837;-.683,3.2997,-.0591;.1593,1.0087,-.1614;-1.0344,-1.4347,-.4223;.5706,-1.2828,-.7709;.9755,-2.2677,-1.0464;.7737,-.6127,-1.6228;1.1818,-.9247,.0721;-1.8118,-1.9676,-1.7757;-1.7247,-1.2444,-2.6026;-1.3772,-2.9121,-2.1368;-2.8826,-2.1462,-1.6163;-3.699,-2.0015,.9051;-3.028,-2.0102,2.1906;-3.7531,-1.9144,3.0206;-2.4743,-2.9448,2.3084;-2.3113,-1.1941,2.2472;-4.6053,-3.11,.7532;-4.0485,-4.038,.9106;-5.448,-3.0996,1.4711;-5.0128,-3.1278,-.2601;-1.1225,-2.2823,.466; me_naphthalene_hydride Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 18 18 18 22 22 22 26 26 27 27 27 31 31 31 2 6 7 3 26 4 8 5 9 6 10 11 13 17 12 14 13 15 16 18 22 35 19 20 21 23 24 25 27 31 28 29 30 32 33 34 1.3824 1.409 1.0831 1.4478 1.4033 1.4305 1.452 1.4221 1.4173 1.364 1.0861 1.0857 1.3873 1.6641 1.3657 1.0863 1.4096 1.0869 1.0842 1.6494 1.6493 1.2309 1.0999 1.1027 1.1011 1.102 1.1006 1.0972 1.4501 1.4399 1.1063 1.0927 1.0876 1.0936 1.107 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 18 18 22 17 17 17 19 19 20 17 17 17 23 23 24 2 2 27 26 26 26 28 28 29 26 26 26 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 6 7 7 3 26 26 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 18 22 35 22 35 35 19 20 21 20 21 21 23 24 25 24 25 25 27 31 31 28 29 30 29 30 30 32 33 34 33 34 34 121.4864 119.8277 118.5706 120.1982 120.2751 119.4908 115.9976 123.9176 120.0557 120.9676 119.936 119.0758 120.4344 118.6278 120.9273 119.6881 119.502 120.7127 115.0848 126.4298 117.4497 119.5678 118.9556 121.4758 119.8164 120.3422 119.7404 124.4382 118.3971 117.0751 111.9612 107.4774 112.7444 108.3585 106.5947 109.6287 109.1884 113.478 114.094 106.4282 106.1851 106.9528 111.4979 111.124 113.1652 106.6109 107.0317 107.0571 115.0116 118.1264 112.3478 111.1817 109.5825 110.2819 108.98 109.1398 107.5938 108.5152 113.7982 110.1985 107.5861 108.0385 108.5262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 26 26 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 13 13 13 4 4 14 14 9 9 15 15 8 8 8 22 22 22 35 35 35 8 8 8 18 18 18 35 35 35 2 2 2 31 31 31 2 2 2 27 27 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 26 26 26 26 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 31 31 31 31 31 31 3 26 3 26 5 11 5 11 4 8 4 8 27 31 27 31 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 18 22 35 18 22 35 13 15 13 15 8 16 8 16 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 32 33 34 32 33 34 -5.8868 171.922 178.0738 -4.1173 -3.344 -179.7845 172.7438 -3.6968 12.4052 -165.6271 -165.4209 16.5469 -114.3235 22.1578 63.5008 -160.0178 -10.4486 171.2142 167.6649 -10.6723 -170.5783 21.4377 11.4651 -156.5189 1.792 -177.0434 -179.8567 1.3079 2.1942 -178.1357 -176.1744 3.4957 5.3834 -178.22 -175.8083 0.5883 -4.5462 179.0057 164.5738 -11.8743 170.6982 51.8162 -69.1061 2.9653 -115.9167 123.161 4.8801 -178.7821 -174.7815 1.5564 -3.6644 172.8266 179.9755 -3.5335 179.9378 -61.531 61.322 -61.7023 56.8289 179.6819 56.2162 174.7474 -62.3996 58.9307 177.7174 -61.7955 -62.2402 56.5465 177.0335 -178.206 -59.4192 61.0678 76.9037 -162.5609 -44.2996 -62.056 58.4793 176.7407 166.3186 -73.9501 48.2088 -56.1115 63.6198 -174.2213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00158 0.00355 0.00478 0.00558 0.01018 0.01081 0.01355 0.01437 0.01583 0.01681 0.01801 0.01896 0.02139 0.02219 0.02386 0.02426 0.02579 0.02621 0.02714 0.02927 0.03015 0.03389 0.03762 0.03946 0.04012 0.04278 0.04287 0.05002 0.06007 0.06136 0.06257 0.06276 0.08121 0.09577 0.09734 0.10144 0.10532 0.10631 0.10999 0.11169 0.11228 0.11884 0.12224 0.12257 0.12341 0.12716 0.13286 0.14178 0.14336 0.16456 0.16937 0.17249 0.17355 0.17825 0.18059 0.18693 0.18878 0.19251 0.19516 0.19840 0.19964 0.20335 0.21153 0.21664 0.23430 0.24172 0.27435 0.30050 0.30063 0.30811 0.31616 0.31746 0.31857 0.32285 0.32434 0.32912 0.33413 0.33618 0.33739 0.34046 0.34225 0.35326 0.35466 0.35612 0.35736 0.35810 0.36672 0.37115 0.38853 0.39345 0.40335 0.40902 0.43386 0.44261 0.47934 0.51606 0.52001 0.52502 0.77386 Angle between quadratic step and forces= 68.31 degrees. 1 2 0.00013002 0.00000002 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.61233 2.66260 2.04679 2.73589 2.65193 2.70322 2.74394 2.68729 2.67839 2.57753 2.05248 2.05165 2.62164 3.14477 2.58072 2.05285 2.66381 2.05396 2.04881 3.11700 3.11677 2.32605 2.07848 2.08388 2.08086 2.08243 2.07977 2.07337 2.74023 2.72093 2.09054 2.06493 2.05530 2.06665 2.09199 2.06418 2.12034 2.09139 2.06945 2.09785 2.09920 2.08551 2.02454 2.16277 2.09537 2.11128 2.09328 2.07826 2.10198 2.07045 2.11058 2.08895 2.08570 2.10683 2.00861 2.20662 2.04988 2.08685 2.07617 2.12015 2.09119 2.10037 2.08986 2.17186 2.06642 2.04335 1.95409 1.87583 1.96776 1.89121 1.86043 1.91338 1.90570 1.98057 1.99132 1.85752 1.85328 1.86668 1.94601 1.93948 1.97511 1.86071 1.86806 1.86850 2.00733 2.06170 1.96084 1.94049 1.91258 1.92478 1.90206 1.90485 1.87787 1.89395 1.98615 1.92333 1.87773 1.88563 1.89414 -0.10274 3.00061 3.10797 -0.07186 -0.05836 -3.13783 3.01495 -0.06452 0.21651 -2.89074 -2.88714 0.28880 -1.99532 0.38673 1.10830 -2.79284 -0.18236 2.98825 2.92630 -0.18627 -2.97715 0.37416 0.20010 -2.73177 0.03128 -3.08999 -3.13909 0.02283 0.03830 -3.10905 -3.07482 0.06101 0.09396 -3.11053 -3.06843 0.01027 -0.07935 3.12424 2.87235 -0.20724 2.97925 0.90436 -1.20613 0.05175 -2.02313 2.14957 0.08517 -3.12034 -3.05051 0.02716 -0.06396 3.01639 3.14117 -0.06167 3.14051 -1.07392 1.07027 -1.07691 0.99185 3.13604 0.98116 3.04992 -1.08908 1.02854 3.10175 -1.07854 -1.08630 0.98692 3.08982 -3.11028 -1.03706 1.06583 1.34222 -2.83722 -0.77317 -1.08308 1.02066 3.08471 2.90281 -1.29067 0.84140 -0.97933 1.11037 -3.04074 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00004 0.00003 -0.00020 -0.00004 -0.00000 0.00006 -0.00003 0.00002 -0.00002 0.00010 -0.00008 -0.00016 0.00006 0.00005 0.00005 -0.00005 -0.00004 -0.00005 -0.00002 -0.00003 -0.00004 0.00003 0.00005 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00008 0.00001 0.00010 0.00003 0.00001 -0.00006 -0.00000 -0.00007 -0.00010 -0.00011 -0.00003 -0.00004 0.00007 -0.00014 0.00000 -0.00020 0.00003 0.00001 0.00005 0.00002 -0.00002 0.00003 -0.00003 0.00001 0.00006 0.00002 0.00008 0.00005 -0.00001 -0.00005 -0.00004 -0.00008 -0.00008 -0.00001 -0.00004 0.00003 0.00003 0.00002 -0.00001 -0.00003 -0.00002 -0.00011 0.00007 0.00003 -0.00006 0.00011 0.00001 0.00007 0.00005 0.00011 -0.00003 -0.00001 -0.00008 -0.00007 0.00015 0.00009 0.00011 0.00025 0.00019 0.00021 0.00005 -0.00001 0.00001 -0.00030 -0.00021 -0.00032 -0.00037 -0.00028 -0.00038 -0.00031 -0.00022 -0.00033 -0.00010 -0.00010 -0.00012 0.00009 0.00009 0.00006 0.00023 0.00022 0.00021 0.00004 0.00002 0.00002 2.61232 2.66260 2.04679 2.73589 2.65194 2.70323 2.74397 2.68729 2.67839 2.57752 2.05248 2.05165 2.62164 3.14477 2.58072 2.05285 2.66380 2.05396 2.04881 3.11698 3.11681 2.32606 2.07848 2.08388 2.08085 2.08240 2.07974 2.07337 2.74030 2.72097 2.09052 2.06492 2.05529 2.06663 2.09199 2.06420 2.12033 2.09142 2.06942 2.09787 2.09920 2.08548 2.02454 2.16279 2.09535 2.11128 2.09329 2.07826 2.10198 2.07044 2.11058 2.08896 2.08570 2.10683 2.00861 2.20659 2.04990 2.08686 2.07616 2.12015 2.09118 2.10037 2.08987 2.17187 2.06639 2.04336 1.95410 1.87589 1.96782 1.89125 1.86045 1.91318 1.90566 1.98056 1.99138 1.85750 1.85330 1.86666 1.94610 1.93940 1.97494 1.86077 1.86810 1.86855 2.00728 2.06165 1.96079 1.94047 1.91255 1.92475 1.90209 1.90490 1.87787 1.89394 1.98616 1.92334 1.87772 1.88564 1.89413 -0.10267 3.00061 3.10807 -0.07184 -0.05835 -3.13789 3.01495 -0.06459 0.21641 -2.89085 -2.88717 0.28876 -1.99525 0.38659 1.10830 -2.79304 -0.18233 2.98826 2.92635 -0.18625 -2.97717 0.37419 0.20008 -2.73176 0.03133 -3.08997 -3.13901 0.02288 0.03829 -3.10910 -3.07486 0.06094 0.09388 -3.11054 -3.06848 0.01029 -0.07932 3.12426 2.87234 -0.20727 2.97923 0.90426 -1.20606 0.05178 -2.02319 2.14968 0.08519 -3.12027 -3.05046 0.02727 -0.06398 3.01638 3.14109 -0.06174 3.14066 -1.07383 1.07038 -1.07666 0.99204 3.13625 0.98121 3.04990 -1.08907 1.02824 3.10154 -1.07885 -1.08666 0.98664 3.08943 -3.11059 -1.03728 1.06551 1.34212 -2.83732 -0.77330 -1.08299 1.02075 3.08477 2.90304 -1.29046 0.84162 -0.97929 1.11039 -3.04072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000705 0.000130 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.941261e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 3 3 4 4 5 5 6 8 8 9 9 12 12 13 17 17 17 18 18 18 22 22 22 26 26 27 27 27 31 31 31 2 6 7 3 26 4 8 5 9 6 10 11 13 17 12 14 13 15 16 18 22 35 19 20 21 23 24 25 27 31 28 29 30 32 33 34 1.3824 1.409 1.0831 1.4478 1.4033 1.4305 1.452 1.4221 1.4173 1.364 1.0861 1.0857 1.3873 1.6641 1.3657 1.0863 1.4096 1.0869 1.0842 1.6494 1.6493 1.2309 1.0999 1.1027 1.1011 1.102 1.1006 1.0972 1.4501 1.4399 1.1063 1.0927 1.0876 1.0936 1.107 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 13 4 4 12 9 9 13 8 8 12 8 8 8 18 18 22 17 17 17 19 19 20 17 17 17 23 23 24 2 2 27 26 26 26 28 28 29 26 26 26 32 32 33 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 12 12 12 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 26 26 26 27 27 27 27 27 27 31 31 31 31 31 31 6 7 7 3 26 26 4 8 8 5 9 9 6 10 10 5 11 11 13 17 17 12 14 14 13 15 15 12 16 16 18 22 35 22 35 35 19 20 21 20 21 21 23 24 25 24 25 25 27 31 31 28 29 30 29 30 30 32 33 34 33 34 34 121.4864 119.8277 118.5706 120.1982 120.2751 119.4908 115.9976 123.9176 120.0557 120.9676 119.936 119.0758 120.4344 118.6278 120.9273 119.6881 119.502 120.7127 115.0848 126.4298 117.4497 119.5678 118.9556 121.4758 119.8164 120.3422 119.7404 124.4382 118.3971 117.0751 111.9612 107.4774 112.7444 108.3585 106.5947 109.6287 109.1884 113.478 114.094 106.4282 106.1851 106.9528 111.4979 111.124 113.1652 106.6109 107.0317 107.0571 115.0116 118.1264 112.3478 111.1817 109.5825 110.2819 108.98 109.1398 107.5938 108.5152 113.7982 110.1985 107.5861 108.0385 108.5262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 26 26 1 1 3 3 2 2 8 8 2 2 4 4 3 3 9 9 3 3 5 5 4 4 10 10 3 3 17 17 3 3 3 13 13 13 4 4 14 14 9 9 15 15 8 8 8 22 22 22 35 35 35 8 8 8 18 18 18 35 35 35 2 2 2 31 31 31 2 2 2 27 27 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 26 26 26 26 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 13 13 13 13 17 17 17 17 17 17 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 27 27 27 27 27 27 31 31 31 31 31 3 26 3 26 5 11 5 11 4 8 4 8 27 31 27 31 5 9 5 9 13 17 13 17 6 10 6 10 12 14 12 14 1 11 1 11 12 16 12 16 18 22 35 18 22 35 13 15 13 15 8 16 8 16 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 28 29 30 28 29 30 32 33 34 32 33 -5.8868 171.922 178.0738 -4.1173 -3.344 -179.7845 172.7438 -3.6968 12.4052 -165.6271 -165.4209 16.5469 -114.3235 22.1578 63.5008 -160.0178 -10.4486 171.2142 167.6649 -10.6723 -170.5783 21.4377 11.4651 -156.5189 1.792 -177.0434 -179.8567 1.3079 2.1942 -178.1357 -176.1744 3.4957 5.3834 -178.22 -175.8083 0.5883 -4.5462 179.0057 164.5738 -11.8743 170.6982 51.8162 -69.1061 2.9653 -115.9167 123.161 4.8801 -178.7821 -174.7815 1.5564 -3.6644 172.8266 179.9755 -3.5335 179.9378 -61.531 61.322 -61.7023 56.8289 179.6819 56.2162 174.7474 -62.3996 58.9307 177.7174 -61.7955 -62.2402 56.5465 177.0335 -178.206 -59.4192 61.0678 76.9037 -162.5609 -44.2996 -62.056 58.4793 176.7407 166.3186 -73.9501 48.2088 -56.1115 63.6198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.382384 0.000000 2.453646 1.447770 0.000000 2.784531 2.440881 1.430481 0.000000 2.397772 2.807397 2.482326 1.422053 0.000000 1.408986 2.435332 2.849729 2.418200 1.363968 0.000000 1.083116 2.138598 3.437704 3.865629 3.364251 2.148968 0.000000 3.793520 2.559394 1.452032 2.497053 3.795971 4.287100 4.680595 0.000000 4.200660 3.747945 2.465501 1.417343 2.447460 3.698762 5.280384 2.874466 0.000000 3.391994 3.892797 3.453014 2.163778 1.086128 2.136085 4.269367 4.649077 2.646764 0.000000 2.161155 3.408233 3.934582 3.409650 2.133485 1.085689 2.462395 5.368538 4.579053 2.476699 0.000000 5.036114 4.243421 2.805950 2.405023 3.693600 4.821658 6.098838 2.474580 1.365656 4.006071 5.787050 0.000000 4.846628 3.756576 2.396060 2.767940 4.185594 5.025574 5.827740 1.387315 2.401343 4.790725 6.082722 1.409630 0.000000 4.804995 4.598132 3.443233 2.163282 2.651335 4.011599 5.859939 3.959618 1.086324 2.386491 4.706204 2.143443 3.398195 0.000000 6.096327 5.327861 3.891977 3.397856 4.576663 5.789291 7.164645 3.439572 2.132150 4.703343 6.704161 1.086910 2.165301 2.482091 0.000000 5.835737 4.663859 3.389706 3.849312 5.264073 6.090426 6.776365 2.128553 3.357542 5.840198 7.151481 2.133950 1.084184 4.262203 2.443093 0.000000 4.601999 3.285078 2.783456 4.041231 5.203850 5.417426 5.251506 1.664138 4.497252 6.131528 6.458011 3.943912 2.611984 5.573543 4.761344 2.731852 0.000000 6.193543 4.880897 4.136730 5.177736 6.473558 6.885492 6.889598 2.746469 5.236151 7.286295 7.941618 4.301370 2.936592 6.259430 4.803985 2.406636 1.649444 0.000000 6.833199 5.530392 4.994353 6.132060 7.367670 7.650350 7.413013 3.688064 6.291353 8.226293 8.681146 5.395224 4.027207 7.322351 5.892499 3.490593 2.263396 1.099882 0.000000 6.542555 5.321381 4.400925 5.221308 6.515127 7.058452 7.317920 3.044176 5.089792 7.221401 8.093861 4.094259 2.902961 6.030433 4.458060 2.267657 2.320776 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6.396523 7.368053 8.123980 7.140335 5.082972 6.674643 6.949157 7.380093 7.116311 5.004493 5.822293 5.442663 4.125842 2.141281 2.749711 2.584293 3.093190 3.751332 1.107033 1.775702 0.000000 2.772837 2.652333 3.923465 4.955091 5.006768 4.089134 2.360712 4.564601 6.272673 6.034663 4.609725 6.676152 5.929096 7.103426 7.752538 6.623522 4.326788 5.902542 6.100658 6.454949 6.583169 3.726901 4.454888 4.097062 2.709441 2.086244 3.345823 3.717853 3.615932 4.162265 1.092318 1.768895 1.785250 0.000000 4.714259 3.371989 3.274347 4.658918 5.725720 5.745915 5.182906 2.422467 5.267707 6.725442 6.757247 4.786650 3.472610 6.351778 5.623877 3.587065 1.230893 2.322812 2.586343 3.278097 2.703371 2.366288 3.294844 2.689955 2.729886 2.628665 2.584416 3.685280 2.379274 2.402124 3.591316 3.441161 4.515298 4.046813 0.000000 0.6187492 0.5777429 0.3521942 1 -624.564527491 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 1.35D+02 5.34D+00. AX will form 102 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 1.35D+01 4.52D-01. 105 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 4.01D-01 1.05D-01. 105 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 5.39D-03 9.55D-03. 105 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 4.65D-05 5.79D-04. 105 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 3.35D-07 3.42D-05. 104 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 2.36D-09 3.04D-06. 45 vectors produced by pass 7 Test12= 2.45D-14 1.00D-09 XBig12= 1.48D-11 2.27D-07. 3 vectors produced by pass 8 Test12= 2.45D-14 1.00D-09 XBig12= 9.13D-14 2.01D-08. 3 vectors produced by pass 9 Test12= 2.45D-14 1.00D-09 XBig12= 5.70D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 785 with 108 vectors. Isotropic polarizability for W= 0.000000 242.16 Bohr**3. 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6D+1 6D-1 6D+2 6D-2 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10432 0.88472 0.23335 0.22718 0.18537 0.74520 0.51740 0.51650 0.46180 0.44564 0.19527 0.23031 0.40519 0.03808 -0.06205 -0.05328 0.11606 0.00438 0.00825 0.00671 0.01525 0.02019 1.10455 0.88470 0.24156 0.20576 0.17427 0.76203 0.54130 0.49116 0.44043 0.40470 0.16757 0.09485 0.31676 0.15357 -0.15983 0.22453 -0.06905 0.00916 0.01409 0.01657 0.02595 0.03195 1.10447 0.88485 0.23043 0.22285 0.17351 0.75564 0.53186 0.51978 0.44629 0.44211 0.19759 0.20739 0.37252 0.01025 0.03465 0.02761 0.00442 0.00477 0.00994 0.00817 0.01893 0.02614 1.10443 0.88484 0.23336 0.23332 0.16646 0.75993 0.53360 0.53340 0.43528 0.38171 0.15339 0.17776 0.35796 -0.18289 -0.20009 -0.08227 -0.03842 0.00441 0.01139 0.01129 0.02335 0.02315 1.10437 0.88470 0.23415 0.23025 0.17782 0.75072 0.52704 0.51366 0.44770 0.45348 0.16184 0.24141 0.38657 0.04850 -0.03930 0.06136 0.03283 0.00377 0.01054 0.00503 0.02165 0.01737 1.10440 0.88468 0.23101 0.23726 0.17165 0.75331 0.51650 0.53159 0.43544 0.43224 0.24748 0.16865 0.37302 0.27925 0.08650 0.00630 0.04600 0.00435 0.00427 0.01323 0.02303 0.01641 0.27395 0.49156 0.06858 -0.00973 0.00857 0.01019 0.00723 1.10472 0.88461 0.21648 0.24997 0.14172 0.76752 0.50786 0.57030 0.36651 0.54342 0.15488 0.26543 0.32201 0.04865 -0.23236 -0.10173 -0.02372 0.00397 0.00827 0.00990 0.01861 0.01673 1.10436 0.88471 0.24190 0.22330 0.17796 0.75039 0.53190 0.50909 0.44865 0.44163 0.16548 0.23369 0.39789 0.03073 -0.06393 0.08347 0.04290 0.00378 0.01111 0.00378 0.01834 0.02115 0.27303 0.49877 0.06574 -0.01172 0.00518 0.01303 0.00665 0.27327 0.50061 0.04575 -0.04431 0.01368 0.00467 0.00618 1.10442 0.88464 0.23964 0.23285 0.16598 0.75560 0.52846 0.52570 0.42453 0.44666 0.18756 0.21986 0.37416 0.26170 0.07995 0.05325 0.02112 0.00364 0.00960 0.00718 0.01678 0.02386 1.10441 0.88469 0.23102 0.23558 0.17159 0.75266 0.52160 0.52338 0.43468 0.45145 0.26301 0.14586 0.39736 -0.06792 -0.00668 -0.05013 0.03372 0.00361 0.00339 0.00959 0.02665 0.01570 0.27317 0.49889 0.06598 -0.02460 0.00552 0.01274 0.00661 0.27351 0.50176 0.05188 -0.04334 0.00836 0.00992 0.00597 0.27538 0.48534 0.08052 -0.01824 0.01436 0.00492 0.00634 1.13193 0.85530 0.16178 0.15808 0.16459 0.58757 0.36586 0.36636 0.37708 0.09963 0.07375 0.11556 0.15015 0.26180 0.03985 0.06342 0.02155 0.01900 0.02017 0.02556 0.02664 0.01931 1.10439 0.88485 0.22902 0.20304 0.20230 0.73489 0.53635 0.47845 0.47783 0.52289 0.42740 0.35988 0.34010 0.03376 -0.02247 0.04766 0.00192 0.00430 0.00948 0.00926 0.00516 0.00769 0.27126 0.48944 0.10766 -0.01725 0.00720 0.01057 0.00560 0.27104 0.48737 0.11188 -0.00249 0.00664 0.00763 0.00888 0.27134 0.49124 0.11772 -0.01015 0.00838 0.00582 0.00929 1.10439 0.88487 0.21054 0.20486 0.21899 0.73637 0.49630 0.48315 0.51634 0.50966 0.35187 0.34738 0.40591 0.06191 -0.00191 0.05206 0.01218 0.00708 0.00229 0.01172 0.01054 0.00406 0.27087 0.49072 0.11499 -0.01365 0.00541 0.00827 0.00946 0.27127 0.49245 0.12079 -0.00287 0.00660 0.00999 0.00682 0.27245 0.47897 0.12197 -0.00187 0.01205 0.00529 0.00669 1.09529 0.89602 0.29167 0.23699 0.26915 0.83792 0.65127 0.55880 0.61536 0.67636 0.45994 0.30503 0.44136 -0.45142 -0.04299 -0.06425 -0.08304 0.00893 0.00464 0.00627 0.00627 0.00938 1.10439 0.88486 0.21692 0.22914 0.18849 0.74211 0.51435 0.53568 0.46694 0.48024 0.29491 0.37970 0.20048 0.09262 0.01585 0.03981 -0.00999 0.02192 0.02183 0.00545 0.00531 0.01334 0.27219 0.49004 0.09899 -0.00108 0.00748 0.00477 0.00805 0.27386 0.47790 0.05594 -0.00557 0.00719 0.01064 0.00338 0.27313 0.46120 0.05026 0.01871 0.00904 0.01002 0.00362 1.10436 0.88491 0.20993 0.20407 0.22241 0.73844 0.50384 0.49227 0.52455 0.48374 0.27640 0.25458 0.34391 0.03670 -0.00232 -0.01436 -0.01031 0.01213 0.01632 0.00623 0.01596 0.01813 0.27336 0.48104 0.05404 -0.00782 0.00631 0.00970 0.00514 0.27188 0.48569 0.09276 0.00566 0.00914 0.00367 0.00800 0.27340 0.47499 0.05756 0.00771 0.00561 0.00368 0.01206 0.26450 0.53198 0.38009 -0.10438 0.00239 0.00440 0.00475 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 C C C C C C H C C H H C C H H H B C H H H C H H H N C H H H C H H H H -0.245838 -0.076598 -0.234157 0.474611 -0.275453 -0.566556 0.149640 0.156242 -0.262284 0.149317 0.200143 -0.567169 -0.085233 0.161680 0.191934 0.151383 -0.104947 -0.598133 0.125524 0.109057 0.106362 -0.630555 0.113937 0.094947 0.104439 0.271040 -0.444349 0.119551 0.176650 0.174032 -0.321892 0.178226 0.123201 0.164986 -0.083738 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 9 12 13 17 18 22 26 27 31 C C C C C C C C C C B C C N C C -0.096199 -0.076598 -0.234157 0.474611 -0.126137 -0.366413 0.156242 -0.100604 -0.375235 0.066151 -0.188685 -0.257189 -0.317233 0.271040 0.025884 0.144520 -1.00000 283.859 4.091 273.785 -9.325 -13.179 168.845 260.163 6.057 251.037 -1.323 -11.127 166.418 -11.8329 0.0001 0.0002 0.0004 21.5223 35.5861 66.1649 99.2293 126.0195 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.8430 98.9182 125.3264 133.2269 159.4762 181.6264 189.6053 209.9140 233.3231 274.6242 278.2663 294.1129 304.9106 319.4871 339.6363 349.2907 374.0910 413.7336 463.6220 494.6373 504.5024 519.8698 541.1475 554.4661 615.1683 635.7487 693.3275 722.6286 742.4052 764.7913 776.5234 794.7567 797.3552 803.0917 847.3874 886.3754 895.6612 903.0943 920.5944 956.8776 986.0112 990.2879 998.2052 1012.2853 1058.0622 1075.7494 1092.6391 1116.9729 1117.7034 1130.4502 1165.9338 1171.4189 1187.3737 1205.4114 1220.6466 1229.9553 1242.2414 1277.6146 1279.6922 1288.7110 1335.0926 1379.6592 1383.8002 1404.5792 1443.6785 1458.4502 1463.9621 1469.8589 1477.9353 1479.3895 1483.4097 1486.8249 1490.3647 1493.7018 1501.9166 1521.6147 1553.4506 1622.1963 1658.7425 1672.0329 2342.4109 2911.2571 2923.1287 2960.6909 2969.8712 3016.5549 3022.1997 3033.3737 3060.2852 3066.5216 3091.0544 3120.8669 3154.0446 3164.9458 3166.9956 3176.2173 3185.7619 3197.6825 3212.2411 3.6442 2.7140 3.0890 2.8678 3.6320 1.4274 1.7403 3.2339 3.1227 1.2264 2.1372 1.5312 1.1573 1.7795 2.5589 2.6621 3.1032 2.8945 3.6169 3.4950 3.8073 3.8093 3.2787 5.7519 4.1933 3.1189 2.9210 1.8423 1.5363 1.4105 2.5073 1.5998 1.4254 3.8456 3.2391 1.6759 1.7658 2.6750 1.5635 2.3912 1.3904 2.3107 1.3463 2.5435 3.7277 1.6301 1.4005 1.3952 2.0627 1.7526 1.4228 1.4149 1.2628 1.3679 1.7514 1.7018 1.9192 1.2673 3.7129 1.3012 2.5184 2.4751 5.4781 3.3147 1.1673 1.7689 1.0749 1.4786 1.0621 1.1042 1.0536 1.1877 1.1216 1.1113 1.2526 1.2096 4.0624 5.8586 5.7660 6.1048 1.0795 1.0612 1.0616 1.0377 1.0390 1.0974 1.0975 1.0969 1.0949 1.0701 1.0757 1.1029 1.0850 1.0855 1.0981 1.0950 1.0952 1.0911 1.0920 0.0088 0.0156 0.0286 0.0300 0.0544 0.0277 0.0369 0.0840 0.1002 0.0545 0.0975 0.0780 0.0634 0.1070 0.1739 0.1914 0.2559 0.2919 0.4580 0.5038 0.5710 0.6066 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