Gaussian 16 GINC-EXP-3-14 APOTLURI1 Title Card Required ES64L-G16RevC.01 12-Sep-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 30 30 (5D, 7F) 6-311G(d,p) RmPW1PW91 6-311G(d,p) FOpt # opt freq mpw1pw91/6-311g(d,p) nosymm 136.1064 1 1 AuxInfo=1/0/N:20,24,16,3,7,14,10,1,6,13,28/E:(1,2)(4,5)(6,7)/CRV:11.3/rA:30nCHCHHCCHHCHHCCHCHHHCHHHCHHHO3HH/rB:s1;s1;s3;s3;s1;s1;s7;s7;s7;s10;s10;s10;s3s13;s14;s13;s16;s16;s16;s6;s20;s20;s20;s6;s24;s24;s24;s6s13;s28;s14;/rC:1.1503,.374,.7251;2.0599,.3063,1.3274;1.4561,1.0591,-.6118;1.8026,2.0716,-.4009;2.27,.5657,-1.1415;.6625,-1.0635,.5132;.1018,1.2242,1.4526;-.0849,.8626,2.4635;.5047,2.2315,1.565;-1.2045,1.2546,.6306;-2.0322,.7793,1.166;-1.5285,2.2792,.434;-1.0194,.5712,-.7121;.1804,1.0917,-1.4805;.2963,.5015,-2.3914;-2.275,.4381,-1.5337;-2.5997,1.4348,-1.8371;-2.1003,-.1502,-2.4347;-3.0931,-.007,-.9613;.1899,-1.7673,1.7671;-.1921,-2.7649,1.5362;1.0433,-1.901,2.4347;-.5696,-1.2066,2.3128;1.582,-1.9388,-.3057;2.527,-2.0541,.2296;1.1519,-2.9313,-.444;1.7941,-1.5147,-1.2851;-.6077,-.8858,-.383;-1.3581,-1.3571,.0065;-.0596,2.1084,-1.7978; g16 Output=D.log nprocshared=8 mem=16GB # opt freq mpw1pw91/6-311g(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=4,6=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=4,6=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 R31 1 1 1 1 3 3 3 6 6 6 7 7 7 10 10 10 13 13 13 14 14 16 16 16 20 20 20 24 24 24 28 2 3 6 7 4 5 14 20 24 28 8 9 10 11 12 13 14 16 28 15 30 17 18 19 21 22 23 25 26 27 29 1.093 1.5331 1.5327 1.5334 1.0907 1.0893 1.5438 1.5135 1.5107 1.5647 1.0897 1.0907 1.5437 1.0944 1.0924 1.5179 1.5169 1.5064 1.5493 1.0916 1.0918 1.0912 1.0901 1.0932 1.0929 1.0917 1.0904 1.0921 1.0906 1.0882 0.968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 6 1 1 1 4 4 5 1 1 1 20 20 24 1 1 1 8 8 9 7 7 7 11 11 12 10 10 10 14 14 16 3 3 3 13 13 15 13 13 13 17 17 18 6 6 6 21 21 22 6 6 6 25 25 26 6 6 13 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 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 3 6 7 6 7 7 4 5 14 5 14 14 20 24 28 24 28 28 8 9 10 9 10 10 11 12 13 12 13 13 14 16 28 16 28 28 13 15 30 15 30 30 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 13 29 29 110.0111 106.4387 109.9897 111.2284 107.598 111.5909 108.0368 111.7559 109.592 106.089 110.5927 110.6969 114.8958 115.1247 103.3563 111.6965 105.8964 104.4432 111.9182 107.9608 109.6864 105.9136 110.8241 110.4418 111.775 111.4237 111.0355 105.7289 109.2351 107.411 112.9584 114.8708 105.5396 114.4073 102.7165 104.7326 111.1795 111.7427 111.3936 108.7356 107.0362 106.5209 108.6045 111.4016 111.9699 108.1113 107.144 109.44 111.013 108.6349 113.1405 106.8977 109.3623 107.5395 108.7926 110.8554 112.3805 107.8945 108.2821 108.5056 116.3716 110.0898 109.7172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 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 1 1 24 24 24 28 28 28 1 1 1 20 20 20 28 28 28 1 1 20 20 24 24 1 1 1 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 10 10 10 16 16 16 28 28 28 10 10 10 14 14 14 28 28 28 10 10 14 14 16 16 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 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 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 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 28 28 28 28 28 28 4 5 14 4 5 14 4 5 14 20 24 28 20 24 28 20 24 28 8 9 10 8 9 10 8 9 10 13 15 30 13 15 30 13 15 30 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 13 29 13 29 13 29 11 12 13 11 12 13 11 12 13 14 16 28 14 16 28 14 16 28 3 15 30 3 15 30 3 15 30 17 18 19 17 18 19 17 18 19 6 29 6 29 6 29 -62.0024 54.3415 177.4315 -179.6844 -63.3405 59.7495 57.812 174.1559 -62.7541 66.6665 -65.2307 -178.4647 -173.5074 54.5954 -58.6386 -53.3389 174.7639 61.5299 -53.6501 62.5254 -177.0821 -173.4781 -57.3026 63.0898 64.2424 -179.5821 -59.1896 5.7333 -115.9605 125.0243 -113.2675 125.0388 6.0236 129.4471 7.7534 -111.2618 176.9795 -65.754 53.5853 -49.5145 67.7521 -172.9087 63.5908 -179.1427 -59.8034 63.6195 -177.8933 -56.2794 -69.7738 48.7133 170.3273 176.2172 -65.2956 56.3183 -2.8576 -128.4697 118.3067 -7.3055 -123.6406 110.7473 116.0124 -125.9324 -6.2442 -8.0603 109.9949 -130.3169 -125.1142 -7.059 112.6292 -51.6868 174.6025 59.7779 -175.4069 50.8825 -63.9421 70.3681 -63.3425 -178.1671 52.0163 175.4465 -69.8459 -174.0516 -50.6213 64.0862 -61.1787 62.2515 176.959 67.015 -174.023 -51.096 -66.023 52.939 175.866 -177.6935 -58.7315 64.1955 -56.5699 69.23 61.9714 -172.2287 -178.2038 -52.4039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00376 0.00596 0.00615 0.00633 0.00672 0.01445 0.01971 0.02140 0.03106 0.03545 0.03618 0.03892 0.04146 0.04539 0.04604 0.04778 0.04970 0.05245 0.05316 0.05373 0.05561 0.05594 0.05859 0.05963 0.06008 0.06307 0.06555 0.07659 0.07801 0.07885 0.07902 0.08167 0.08208 0.08398 0.08931 0.09529 0.09980 0.10408 0.11476 0.12725 0.13331 0.15927 0.15981 0.15993 0.16000 0.16000 0.16001 0.16026 0.16152 0.16272 0.16386 0.18440 0.22417 0.24162 0.24737 0.27143 0.27506 0.28082 0.28486 0.29839 0.30057 0.31106 0.31712 0.31982 0.34279 0.34425 0.34448 0.34474 0.34563 0.34580 0.34612 0.34625 0.34645 0.34682 0.34725 0.34737 0.34743 0.34784 0.34847 0.34911 0.35023 0.39262 0.53762 -1.80668033e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.06547 2.89710 2.89628 2.89773 2.06125 2.05851 2.91704 2.85994 2.85543 2.95611 2.05927 2.06099 2.91776 2.06774 2.06402 2.86875 2.86574 2.84673 2.92731 2.06307 2.06338 2.06224 2.06043 2.06603 2.06533 2.06282 2.06010 2.06393 2.06084 2.05603 1.82902 1.92047 1.85800 1.91950 1.94099 1.87769 1.94768 1.88543 1.95093 1.91232 1.85168 1.93034 1.93201 2.00595 2.00935 1.80403 1.94891 1.84721 1.82362 1.95306 1.88433 1.91506 1.84825 1.93422 1.92740 1.95069 1.94465 1.93815 1.84553 1.90725 1.87370 1.97133 2.00522 1.84205 1.99693 1.79221 1.82800 1.94059 1.95063 1.94390 1.89717 1.86882 1.85886 1.89606 1.94429 1.95372 1.88746 1.86993 1.90967 1.93688 1.89678 1.97493 1.86555 1.90842 1.87708 1.89845 1.93471 1.96197 1.88311 1.88974 1.89375 2.03195 1.92295 1.91725 -1.09014 0.94067 3.08896 3.13867 -1.11371 1.03458 1.00087 3.03168 -1.10321 1.15681 -1.14509 -3.12239 -3.03450 0.94678 -1.03052 -0.93766 3.04362 1.06632 -0.94422 1.08296 -3.09877 -3.03585 -1.00868 1.09278 1.11367 3.14085 -1.04088 0.11394 -2.00956 2.19673 -1.96262 2.19707 0.12017 2.27338 0.14989 -1.92701 3.08282 -1.15381 0.92992 -0.87011 1.17644 -3.02302 1.10399 -3.13265 -1.04892 1.11172 -3.10373 -0.98087 -1.21686 0.85088 2.97374 3.07755 -1.13790 0.98496 -0.03618 -2.23379 2.07885 -0.11875 -2.14467 1.94092 2.03957 -2.18303 -0.09521 -0.12601 1.93458 -2.26078 -2.16850 -0.10792 1.97991 -0.90988 3.03922 1.03487 -3.06966 0.87943 -1.12492 1.21981 -1.11428 -3.11863 0.89973 3.05410 -1.22734 -3.04541 -0.89104 1.11071 -1.07557 1.07880 3.08054 1.16303 -3.04285 -0.89833 -1.15918 0.91812 3.06265 -3.10768 -1.03038 1.11415 -0.99598 1.20447 1.07255 -3.01018 -3.11934 -0.91888 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00016 -0.00014 -0.00014 0.00041 0.00070 0.00039 0.00068 0.00036 0.00065 0.00034 0.00030 0.00031 0.00034 0.00030 0.00032 0.00035 0.00031 0.00032 -0.00013 -0.00013 -0.00010 -0.00015 -0.00015 -0.00012 -0.00012 -0.00011 -0.00008 -0.00029 -0.00026 -0.00029 -0.00028 -0.00024 -0.00027 -0.00030 -0.00026 -0.00029 0.00004 0.00006 0.00002 0.00003 0.00004 -0.00000 0.00001 0.00003 -0.00001 -0.00030 -0.00059 -0.00027 -0.00056 -0.00029 -0.00058 2.06547 2.89710 2.89630 2.89773 2.06126 2.05851 2.91700 2.85993 2.85544 2.95625 2.05927 2.06099 2.91776 2.06774 2.06402 2.86875 2.86572 2.84672 2.92738 2.06308 2.06338 2.06225 2.06044 2.06603 2.06531 2.06282 2.06011 2.06393 2.06084 2.05602 1.82902 1.92048 1.85797 1.91948 1.94103 1.87767 1.94769 1.88546 1.95094 1.91229 1.85168 1.93033 1.93201 2.00596 2.00940 1.80406 1.94895 1.84713 1.82356 1.95306 1.88435 1.91505 1.84825 1.93422 1.92739 1.95069 1.94466 1.93817 1.84550 1.90726 1.87369 1.97135 2.00523 1.84203 1.99690 1.79225 1.82798 1.94060 1.95066 1.94389 1.89716 1.86882 1.85884 1.89608 1.94427 1.95371 1.88748 1.86994 1.90965 1.93692 1.89676 1.97491 1.86561 1.90842 1.87701 1.89844 1.93473 1.96197 1.88313 1.88973 1.89375 2.03186 1.92286 1.91715 -1.09041 0.94042 3.08870 3.13841 -1.11394 1.03434 1.00058 3.03141 -1.10349 1.15666 -1.14536 -3.12262 -3.03464 0.94653 -1.03073 -0.93778 3.04339 1.06613 -0.94439 1.08280 -3.09894 -3.03602 -1.00883 1.09262 1.11346 3.14065 -1.04109 0.11437 -2.00915 2.19716 -1.96220 2.19747 0.12059 2.27381 0.15029 -1.92659 3.08306 -1.15349 0.93013 -0.86976 1.17688 -3.02268 1.10424 -3.13231 -1.04868 1.11154 -3.10389 -0.98102 -1.21713 0.85062 2.97349 3.07739 -1.13804 0.98483 -0.03578 -2.23309 2.07924 -0.11807 -2.14431 1.94157 2.03991 -2.18273 -0.09490 -0.12566 1.93488 -2.26047 -2.16816 -0.10761 1.98023 -0.91001 3.03909 1.03477 -3.06982 0.87929 -1.12504 1.21969 -1.11439 -3.11872 0.89944 3.05384 -1.22763 -3.04569 -0.89128 1.11043 -1.07587 1.07854 3.08026 1.16307 -3.04279 -0.89831 -1.15916 0.91817 3.06265 -3.10767 -1.03035 1.11413 -0.99628 1.20389 1.07227 -3.01074 -3.11964 -0.91946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001301 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.010530e-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 1 1 1 1 3 3 3 6 6 6 7 7 7 10 10 10 13 13 13 14 14 16 16 16 20 20 20 24 24 24 28 2 3 6 7 4 5 14 20 24 28 8 9 10 11 12 13 14 16 28 15 30 17 18 19 21 22 23 25 26 27 29 1.093 1.5331 1.5326 1.5334 1.0908 1.0893 1.5436 1.5134 1.511 1.5643 1.0897 1.0906 1.544 1.0942 1.0922 1.5181 1.5165 1.5064 1.5491 1.0917 1.0919 1.0913 1.0903 1.0933 1.0929 1.0916 1.0902 1.0922 1.0906 1.088 0.9679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 6 1 1 1 4 4 5 1 1 1 20 20 24 1 1 1 8 8 9 7 7 7 11 11 12 10 10 10 14 14 16 3 3 3 13 13 15 13 13 13 17 17 18 6 6 6 21 21 22 6 6 6 25 25 26 6 6 13 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 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 3 6 7 6 7 7 4 5 14 5 14 14 20 24 28 24 28 28 8 9 10 9 10 10 11 12 13 12 13 13 14 16 28 16 28 28 13 15 30 15 30 30 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 13 29 29 110.0349 106.4557 109.979 111.2108 107.5834 111.5937 108.0271 111.78 109.5679 106.0933 110.6003 110.6959 114.9326 115.1271 103.3635 111.6645 105.8372 104.486 111.9024 107.9642 109.7248 105.8969 110.8225 110.4318 111.7663 111.4204 111.0478 105.7413 109.2774 107.355 112.9487 114.8906 105.5415 114.4155 102.6863 104.7366 111.1875 111.7631 111.3772 108.6997 107.0754 106.5048 108.6364 111.3998 111.9397 108.1434 107.139 109.4158 110.9751 108.6772 113.1549 106.8883 109.3442 107.549 108.7731 110.8509 112.4126 107.8944 108.2744 108.5041 116.4224 110.177 109.8505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 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 1 1 24 24 24 28 28 28 1 1 1 20 20 20 28 28 28 1 1 20 20 24 24 1 1 1 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 10 10 10 16 16 16 28 28 28 10 10 10 14 14 14 28 28 28 10 10 14 14 16 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 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 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 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 28 28 28 28 28 4 5 14 4 5 14 4 5 14 20 24 28 20 24 28 20 24 28 8 9 10 8 9 10 8 9 10 13 15 30 13 15 30 13 15 30 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 13 29 13 29 13 29 11 12 13 11 12 13 11 12 13 14 16 28 14 16 28 14 16 28 3 15 30 3 15 30 3 15 30 17 18 19 17 18 19 17 18 19 6 29 6 29 6 -62.4605 53.8962 176.9843 179.8324 -63.811 59.2771 57.3459 173.7025 -63.2093 66.2804 -65.6091 -178.8998 -173.8641 54.2464 -59.0443 -53.7242 174.3863 61.0956 -54.0998 62.0488 -177.5463 -173.9416 -57.793 62.6118 63.8087 179.9573 -59.6378 6.5284 -115.1391 125.8634 -112.45 125.8826 6.885 130.2553 8.5878 -110.4097 176.6328 -66.1083 53.2807 -49.8539 67.405 -173.206 63.2537 -179.4874 -60.0984 63.6968 -177.8308 -56.1996 -69.7207 48.7517 170.3829 176.3307 -65.1969 56.4343 -2.0731 -127.9865 119.1096 -6.8037 -122.8804 111.2063 116.8587 -125.0785 -5.455 -7.2197 110.8432 -129.5333 -124.246 -6.1831 113.4404 -52.1321 174.1347 59.2936 -175.8788 50.3879 -64.4531 69.8899 -63.8434 -178.6844 51.5507 174.9871 -70.3215 -174.489 -51.0526 63.6388 -61.6256 61.8108 176.5022 66.6366 -174.3427 -51.4705 -66.4162 52.6045 175.4767 -178.0569 -59.0363 63.836 -57.0657 69.0113 61.4524 -172.4706 -178.7251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.87024 -0.82900 -0.79854 -0.78617 -0.74802 -0.68967 -0.67525 -0.65938 -0.63746 -0.61983 -0.60811 -0.59765 -0.58742 -0.57892 -0.57443 -0.56074 -0.55615 -0.54853 -0.54415 -0.53813 -0.53123 -0.52378 -0.49926 -0.48704 -0.47857 -0.46662 -0.13845 -0.11209 -0.08232 -0.07194 -0.06951 -0.06044 -0.05113 -0.04043 -0.02573 -0.01924 -0.01601 -0.01437 -0.00090 0.00055 0.00287 0.00580 0.01707 0.01988 0.03606 0.03915 0.04309 0.05153 0.05976 0.06815 0.07154 0.07596 0.08669 0.10088 0.10742 0.14171 0.14772 0.15364 0.15998 0.17967 0.19202 0.21046 0.21984 0.23440 0.24241 0.25686 0.27311 0.28253 0.29462 0.31036 0.31566 0.31995 0.33913 0.35129 0.36639 0.37646 0.40576 0.41030 0.42168 0.42919 0.43248 0.43390 0.44204 0.44374 0.44700 0.44858 0.45158 0.45646 0.47463 0.47769 0.48202 0.48436 0.49169 0.49503 0.50249 0.50609 0.51330 0.52026 0.53538 0.55376 0.55691 0.56481 0.57569 0.59373 0.59961 0.63507 0.66342 0.68258 0.75225 0.77480 0.78843 0.82114 0.83648 0.86446 0.89579 0.91291 0.93937 0.95181 0.96860 1.00583 1.02406 1.04855 1.07349 1.08148 1.13694 1.16033 1.18273 1.19339 1.20836 1.22257 1.25682 1.27640 1.28002 1.28467 1.28995 1.30442 1.31205 1.31828 1.32739 1.34176 1.34874 1.36277 1.36757 1.37174 1.38134 1.39835 1.41090 1.41277 1.42156 1.43773 1.44422 1.46193 1.47322 1.47440 1.48746 1.49784 1.50777 1.51985 1.53632 1.54623 1.56322 1.57414 1.58948 1.59783 1.62399 1.62545 1.63737 1.64364 1.65278 1.65954 1.67855 1.68705 1.69615 1.70053 1.70966 1.73888 1.75857 1.77175 1.77875 1.78734 1.80129 1.81584 1.83624 1.83771 1.84980 1.92470 1.93770 1.94561 1.95593 1.97230 1.98219 1.99438 2.01828 2.02348 2.05351 2.08050 2.09918 2.10783 2.12216 2.15534 2.17775 2.18505 2.21457 2.22820 2.22900 2.25270 2.26244 2.27608 2.27760 2.28547 2.32172 2.33907 2.35067 2.35651 2.36336 2.37041 2.37874 2.39705 2.40267 2.41561 2.42452 2.43247 2.44884 2.45434 2.47845 2.49191 2.51046 2.51969 2.52886 2.55940 2.57769 2.58471 2.60221 2.61444 2.62114 2.64613 2.69385 2.73177 2.73237 2.74192 2.75965 2.78125 2.78580 2.82397 2.83489 2.84623 2.90930 2.92662 2.96989 2.98982 3.01462 3.04150 3.05764 3.11309 3.13049 3.15388 3.17067 3.32555 3.45343 3.46863 3.48619 3.54636 3.64625 3.64817 3.67576 3.68740 3.69829 3.70737 3.73706 3.77829 3.84387 3.85977 3.87714 3.97850 4.00199 4.08155 4.13315 4.14747 4.16060 4.29723 4.32803 4.94269 5.30477 5.42490 23.59507 23.67041 23.77462 23.80102 23.85455 23.86489 23.87743 23.89186 23.91127 24.03938 49.86458 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 C H C H H C C H H C H H C C H C H H H C H H H C H H H O H H -0.233832 0.185212 -0.244494 0.174664 0.174433 -0.081835 -0.237950 0.171997 0.177697 -0.151180 0.156200 0.185290 -0.204546 -0.141867 0.171811 -0.241701 0.174778 0.167712 0.142834 -0.292436 0.163093 0.182380 0.156855 -0.206407 0.167647 0.152952 0.155943 -0.348173 0.340108 0.182816 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3133 -1.0912 0.4197 1.7583 -54.0554 -54.3004 -58.5147 -1.5876 2.7114 -3.8257 1.5681 1.3231 -2.8912 -1.5876 2.7114 -3.8257 -9.4260 -7.5925 -1.8822 -1.4081 -4.9613 -4.4485 -2.0611 -1.6469 2.3982 1.5505 -661.9123 -651.7456 -586.8246 79.8569 -53.0961 83.0816 54.7327 -58.6199 56.1721 -215.5328 -203.6513 -210.1764 14.2708 -17.2007 21.3760 0 -467.5038381 5.406E-9 6.751E-6 1.1658432,0.9836909,-2.1495341,-1.1803336,2.0158597,-2.844282 C01 [X(C10H19O1)] -0.5139139 -0.4213743 0.1553741 -0.000009020 -0.000001064 -0.000004475 -0.000001299 -0.000000980 0.000000325 -0.000000167 0.000006594 -0.000000528 -0.000000363 0.000001467 -0.000002526 -0.000000984 0.000001847 0.000000430 0.000034224 0.000001818 0.000027423 -0.000000476 0.000000797 0.000000789 -0.000000661 0.000000037 0.000000211 -0.000001147 0.000000550 -0.000000459 0.000004205 0.000000401 0.000001659 -0.000000435 0.000001697 -0.000000090 -0.000000466 -0.000003281 0.000000925 0.000005742 0.000016814 -0.000005503 -0.000002123 -0.000008268 0.000010401 0.000001101 0.000000203 -0.000002841 0.000000317 0.000004274 0.000002061 0.000000167 0.000001295 -0.000002491 0.000001602 -0.000004146 -0.000002168 0.000000879 -0.000000798 0.000000182 -0.000007405 -0.000007800 -0.000009307 -0.000000115 0.000003687 0.000001551 -0.000002139 0.000005657 0.000002178 0.000001934 -0.000001115 0.000000080 -0.000007503 -0.000003895 -0.000010545 0.000000401 0.000001319 0.000001033 0.000001760 0.000000063 0.000000093 -0.000000460 -0.000004095 0.000003816 -0.000020037 -0.000016970 -0.000013579 0.000001566 0.000000689 0.000002547 0.000000902 0.000003204 -0.000001192 136.1064 AuxInfo=1/0/N:20,24,16,3,7,14,10,1,6,13,28/E:(1,2)(4,5)(6,7)/CRV:11.3/rA:30nCHCHHCCHHCHHCCHCHHHCHHHCHHHO3HH/rB:s1;s1;s3;s3;s1;s1;s7;s7;s7;s10;s10;s10;s3s13;s14;s13;s16;s16;s16;s6;s20;s20;s20;s6;s24;s24;s24;s6s13;s28;s14;/rC:1.1483,.3745,.7285;2.057,.3073,1.3321;1.4548,1.0612,-.6075;1.792,2.0766,-.3956;2.2751,.5742,-1.1334;.662,-1.0631,.5144;.0981,1.2232,1.4553;-.0952,.8557,2.4628;.5033,2.2285,1.5766;-1.204,1.2633,.6265;-2.0393,.8005,1.1605;-1.5153,2.2901,.4222;-1.0198,.5712,-.7121;.1827,1.0826,-1.4816;.3019,.4809,-2.3848;-2.2747,.4375,-1.5347;-2.5999,1.4337,-1.8391;-2.0994,-.1523,-2.4348;-3.0929,-.0076,-.9622;.1965,-1.7724,1.7676;-.1903,-2.7674,1.5332;1.0538,-1.9131,2.4285;-.5575,-1.2131,2.3217;1.5793,-1.9344,-.3117;2.5264,-2.0508,.2197;1.1497,-2.9269,-.452;1.7875,-1.5068,-1.2903;-.6132,-.8848,-.374;-1.3632,-1.3522,.021;-.0556,2.0954,-1.8128; Gaussian 16 GINC-EXP-3-14 APOTLURI1 Title Card Required ES64L-G16RevC.01 RmPW1PW91 6-311G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RmPW1PW91/6-311G(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:20,24,16,3,7,14,10,1,6,13,28/E:(1,2)(4,5)(6,7)/CRV:11.3/rA:30nCHCHHCCHHCHHCCHCHHHCHHHCHHHO3HH/rB:s1;s1;s3;s3;s1;s1;s7;s7;s7;s10;s10;s10;s3s13;s14;s13;s16;s16;s16;s6;s20;s20;s20;s6;s24;s24;s24;s6s13;s28;s14;/rC:1.1483,.3745,.7285;2.057,.3073,1.3321;1.4548,1.0612,-.6075;1.792,2.0766,-.3956;2.2751,.5742,-1.1334;.662,-1.0631,.5144;.0981,1.2232,1.4553;-.0952,.8557,2.4628;.5033,2.2285,1.5766;-1.204,1.2633,.6265;-2.0393,.8005,1.1605;-1.5153,2.2901,.4222;-1.0198,.5712,-.7121;.1827,1.0826,-1.4816;.3019,.4809,-2.3848;-2.2747,.4375,-1.5347;-2.5999,1.4337,-1.8391;-2.0994,-.1523,-2.4348;-3.0929,-.0076,-.9622;.1965,-1.7724,1.7676;-.1903,-2.7674,1.5332;1.0538,-1.9131,2.4285;-.5575,-1.2131,2.3217;1.5793,-1.9344,-.3117;2.5264,-2.0508,.2197;1.1497,-2.9269,-.452;1.7875,-1.5068,-1.2903;-.6132,-.8848,-.374;-1.3632,-1.3522,.021;-.0556,2.0954,-1.8128; 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 R31 1 1 1 1 3 3 3 6 6 6 7 7 7 10 10 10 13 13 13 14 14 16 16 16 20 20 20 24 24 24 28 2 3 6 7 4 5 14 20 24 28 8 9 10 11 12 13 14 16 28 15 30 17 18 19 21 22 23 25 26 27 29 1.093 1.5331 1.5326 1.5334 1.0908 1.0893 1.5436 1.5134 1.511 1.5643 1.0897 1.0906 1.544 1.0942 1.0922 1.5181 1.5165 1.5064 1.5491 1.0917 1.0919 1.0913 1.0903 1.0933 1.0929 1.0916 1.0902 1.0922 1.0906 1.088 0.9679 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 6 1 1 1 4 4 5 1 1 1 20 20 24 1 1 1 8 8 9 7 7 7 11 11 12 10 10 10 14 14 16 3 3 3 13 13 15 13 13 13 17 17 18 6 6 6 21 21 22 6 6 6 25 25 26 6 6 13 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 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 3 6 7 6 7 7 4 5 14 5 14 14 20 24 28 24 28 28 8 9 10 9 10 10 11 12 13 12 13 13 14 16 28 16 28 28 13 15 30 15 30 30 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 13 29 29 110.0349 106.4557 109.979 111.2108 107.5834 111.5937 108.0271 111.78 109.5679 106.0933 110.6003 110.6959 114.9326 115.1271 103.3635 111.6645 105.8372 104.486 111.9024 107.9642 109.7248 105.8969 110.8225 110.4318 111.7663 111.4204 111.0478 105.7413 109.2774 107.355 112.9487 114.8906 105.5415 114.4155 102.6863 104.7366 111.1875 111.7631 111.3772 108.6997 107.0754 106.5048 108.6364 111.3998 111.9397 108.1434 107.139 109.4158 110.9751 108.6772 113.1549 106.8883 109.3442 107.549 108.7731 110.8509 112.4126 107.8944 108.2744 108.5041 116.4224 110.177 109.8505 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 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 1 1 24 24 24 28 28 28 1 1 1 20 20 20 28 28 28 1 1 20 20 24 24 1 1 1 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 10 10 10 16 16 16 28 28 28 10 10 10 14 14 14 28 28 28 10 10 14 14 16 16 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 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 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 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 28 28 28 28 28 28 4 5 14 4 5 14 4 5 14 20 24 28 20 24 28 20 24 28 8 9 10 8 9 10 8 9 10 13 15 30 13 15 30 13 15 30 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 13 29 13 29 13 29 11 12 13 11 12 13 11 12 13 14 16 28 14 16 28 14 16 28 3 15 30 3 15 30 3 15 30 17 18 19 17 18 19 17 18 19 6 29 6 29 6 29 -62.4605 53.8962 176.9843 179.8324 -63.811 59.2771 57.3459 173.7025 -63.2093 66.2804 -65.6091 -178.8998 -173.8641 54.2464 -59.0443 -53.7242 174.3863 61.0956 -54.0998 62.0488 -177.5463 -173.9416 -57.793 62.6118 63.8087 179.9573 -59.6378 6.5284 -115.1391 125.8634 -112.45 125.8826 6.885 130.2553 8.5878 -110.4097 176.6328 -66.1083 53.2807 -49.8539 67.405 -173.206 63.2537 -179.4874 -60.0984 63.6968 -177.8308 -56.1996 -69.7207 48.7517 170.3829 176.3307 -65.1969 56.4343 -2.0731 -127.9865 119.1096 -6.8037 -122.8804 111.2063 116.8587 -125.0785 -5.455 -7.2197 110.8432 -129.5333 -124.246 -6.1831 113.4404 -52.1321 174.1347 59.2936 -175.8788 50.3879 -64.4531 69.8899 -63.8434 -178.6844 51.5507 174.9871 -70.3215 -174.489 -51.0526 63.6388 -61.6256 61.8108 176.5022 66.6366 -174.3427 -51.4705 -66.4162 52.6045 175.4767 -178.0569 -59.0363 63.836 -57.0657 69.0113 61.4524 -172.4706 -178.7251 -52.6481 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00178 0.00250 0.00293 0.00387 0.00449 0.01274 0.01736 0.01864 0.02233 0.02621 0.03006 0.03516 0.03712 0.03933 0.04017 0.04065 0.04107 0.04202 0.04227 0.04275 0.04396 0.04476 0.04534 0.04636 0.04804 0.05897 0.06141 0.06655 0.06760 0.06838 0.06980 0.07078 0.08093 0.08128 0.08348 0.08897 0.09247 0.09473 0.09775 0.10074 0.11866 0.12205 0.12323 0.12510 0.12664 0.14491 0.14781 0.15240 0.15387 0.15532 0.16620 0.17203 0.18510 0.20224 0.23398 0.24074 0.24805 0.26092 0.26961 0.27722 0.29335 0.29838 0.32151 0.33190 0.33483 0.33944 0.34022 0.34099 0.34165 0.34187 0.34299 0.34388 0.34528 0.34572 0.34664 0.34734 0.34832 0.34841 0.34946 0.35105 0.35173 0.35592 0.51093 Angle between quadratic step and forces= 75.83 degrees. 1 2 0.00023999 0.00000004 0.00000003 0.00000001 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 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.06547 2.89710 2.89628 2.89773 2.06125 2.05851 2.91704 2.85994 2.85543 2.95611 2.05927 2.06099 2.91776 2.06774 2.06402 2.86875 2.86574 2.84673 2.92731 2.06307 2.06338 2.06224 2.06043 2.06603 2.06533 2.06282 2.06010 2.06393 2.06084 2.05603 1.82902 1.92047 1.85800 1.91950 1.94099 1.87769 1.94768 1.88543 1.95093 1.91232 1.85168 1.93034 1.93201 2.00595 2.00935 1.80403 1.94891 1.84721 1.82362 1.95306 1.88433 1.91506 1.84825 1.93422 1.92740 1.95069 1.94465 1.93815 1.84553 1.90725 1.87370 1.97133 2.00522 1.84205 1.99693 1.79221 1.82800 1.94059 1.95063 1.94390 1.89717 1.86882 1.85886 1.89606 1.94429 1.95372 1.88746 1.86993 1.90967 1.93688 1.89678 1.97493 1.86555 1.90842 1.87708 1.89845 1.93471 1.96197 1.88311 1.88974 1.89375 2.03195 1.92295 1.91725 -1.09014 0.94067 3.08896 3.13867 -1.11371 1.03458 1.00087 3.03168 -1.10321 1.15681 -1.14509 -3.12239 -3.03450 0.94678 -1.03052 -0.93766 3.04362 1.06632 -0.94422 1.08296 -3.09877 -3.03585 -1.00868 1.09278 1.11367 3.14085 -1.04088 0.11394 -2.00956 2.19673 -1.96262 2.19707 0.12017 2.27338 0.14989 -1.92701 3.08282 -1.15381 0.92992 -0.87011 1.17644 -3.02302 1.10399 -3.13265 -1.04892 1.11172 -3.10373 -0.98087 -1.21686 0.85088 2.97374 3.07755 -1.13790 0.98496 -0.03618 -2.23379 2.07885 -0.11875 -2.14467 1.94092 2.03957 -2.18303 -0.09521 -0.12601 1.93458 -2.26078 -2.16850 -0.10792 1.97991 -0.90988 3.03922 1.03487 -3.06966 0.87943 -1.12492 1.21981 -1.11428 -3.11863 0.89973 3.05410 -1.22734 -3.04541 -0.89104 1.11071 -1.07557 1.07880 3.08054 1.16303 -3.04285 -0.89833 -1.15918 0.91812 3.06265 -3.10768 -1.03038 1.11415 -0.99598 1.20447 1.07255 -3.01018 -3.11934 -0.91888 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00003 -0.00002 -0.00001 0.00027 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00000 0.00008 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00002 0.00004 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00007 -0.00000 0.00005 -0.00009 -0.00008 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00000 -0.00003 0.00003 -0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00002 0.00006 0.00001 -0.00008 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00010 -0.00010 -0.00007 -0.00020 -0.00018 -0.00019 -0.00018 -0.00016 -0.00017 -0.00022 -0.00020 -0.00021 -0.00009 -0.00026 -0.00019 -0.00009 -0.00026 -0.00019 -0.00005 -0.00022 -0.00015 -0.00017 -0.00017 -0.00017 -0.00016 -0.00016 -0.00016 -0.00022 -0.00022 -0.00022 0.00036 0.00032 0.00036 0.00036 0.00032 0.00036 0.00036 0.00032 0.00036 0.00019 0.00028 0.00016 0.00037 0.00045 0.00034 0.00024 0.00033 0.00021 -0.00007 -0.00007 -0.00005 -0.00023 -0.00023 -0.00020 -0.00010 -0.00009 -0.00007 0.00035 0.00062 0.00033 0.00060 0.00031 0.00058 0.00030 0.00027 0.00027 0.00030 0.00027 0.00028 0.00030 0.00027 0.00028 -0.00011 -0.00012 -0.00008 -0.00013 -0.00013 -0.00010 -0.00009 -0.00010 -0.00007 -0.00026 -0.00021 -0.00025 -0.00023 -0.00019 -0.00022 -0.00026 -0.00021 -0.00024 0.00023 0.00024 0.00018 0.00020 0.00021 0.00016 0.00020 0.00020 0.00015 -0.00026 -0.00054 -0.00023 -0.00052 -0.00025 -0.00054 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00003 -0.00002 -0.00001 0.00027 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00000 0.00008 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00002 0.00004 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00007 -0.00000 0.00005 -0.00009 -0.00008 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00000 -0.00003 0.00003 -0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00002 0.00006 0.00001 -0.00008 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00010 -0.00010 -0.00007 -0.00020 -0.00018 -0.00019 -0.00018 -0.00016 -0.00017 -0.00022 -0.00020 -0.00021 -0.00009 -0.00026 -0.00019 -0.00009 -0.00026 -0.00019 -0.00005 -0.00022 -0.00015 -0.00017 -0.00017 -0.00017 -0.00016 -0.00016 -0.00016 -0.00022 -0.00022 -0.00022 0.00036 0.00032 0.00036 0.00036 0.00032 0.00036 0.00036 0.00032 0.00036 0.00019 0.00028 0.00016 0.00037 0.00045 0.00034 0.00024 0.00033 0.00021 -0.00007 -0.00007 -0.00005 -0.00023 -0.00023 -0.00020 -0.00010 -0.00009 -0.00007 0.00035 0.00062 0.00033 0.00060 0.00031 0.00058 0.00030 0.00027 0.00027 0.00030 0.00027 0.00028 0.00030 0.00027 0.00028 -0.00011 -0.00012 -0.00008 -0.00013 -0.00013 -0.00010 -0.00009 -0.00010 -0.00007 -0.00026 -0.00021 -0.00025 -0.00023 -0.00019 -0.00022 -0.00026 -0.00021 -0.00024 0.00023 0.00024 0.00018 0.00020 0.00021 0.00016 0.00020 0.00020 0.00015 -0.00026 -0.00054 -0.00023 -0.00052 -0.00025 -0.00054 2.06547 2.89710 2.89626 2.89773 2.06126 2.05851 2.91701 2.85992 2.85543 2.95638 2.05927 2.06099 2.91776 2.06774 2.06402 2.86875 2.86571 2.84673 2.92739 2.06308 2.06339 2.06225 2.06044 2.06603 2.06530 2.06282 2.06011 2.06393 2.06084 2.05601 1.82902 1.92047 1.85797 1.91947 1.94103 1.87769 1.94769 1.88545 1.95094 1.91229 1.85168 1.93033 1.93201 2.00598 2.00942 1.80403 1.94896 1.84712 1.82354 1.95306 1.88434 1.91506 1.84825 1.93422 1.92739 1.95069 1.94466 1.93817 1.84550 1.90726 1.87369 1.97135 2.00523 1.84203 1.99691 1.79224 1.82797 1.94061 1.95065 1.94388 1.89717 1.86882 1.85883 1.89609 1.94426 1.95371 1.88747 1.86996 1.90965 1.93692 1.89677 1.97491 1.86561 1.90843 1.87701 1.89843 1.93473 1.96198 1.88312 1.88973 1.89376 2.03186 1.92285 1.91718 -1.09034 0.94049 3.08877 3.13849 -1.11387 1.03441 1.00065 3.03148 -1.10342 1.15672 -1.14536 -3.12259 -3.03459 0.94652 -1.03071 -0.93772 3.04339 1.06616 -0.94439 1.08279 -3.09894 -3.03602 -1.00884 1.09262 1.11345 3.14063 -1.04110 0.11430 -2.00923 2.19709 -1.96227 2.19738 0.12052 2.27374 0.15021 -1.92665 3.08302 -1.15353 0.93009 -0.86975 1.17689 -3.02268 1.10423 -3.13232 -1.04870 1.11165 -3.10381 -0.98092 -1.21708 0.85065 2.97354 3.07746 -1.13800 0.98489 -0.03584 -2.23317 2.07918 -0.11815 -2.14436 1.94149 2.03987 -2.18277 -0.09493 -0.12571 1.93484 -2.26051 -2.16820 -0.10765 1.98018 -0.90998 3.03911 1.03479 -3.06979 0.87930 -1.12502 1.21972 -1.11438 -3.11870 0.89947 3.05389 -1.22759 -3.04564 -0.89122 1.11048 -1.07583 1.07859 3.08030 1.16326 -3.04262 -0.89815 -1.15898 0.91833 3.06280 -3.10748 -1.03017 1.11430 -0.99624 1.20393 1.07231 -3.01070 -3.11960 -0.91942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001132 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.123906e-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 R31 1 1 1 1 3 3 3 6 6 6 7 7 7 10 10 10 13 13 13 14 14 16 16 16 20 20 20 24 24 24 28 2 3 6 7 4 5 14 20 24 28 8 9 10 11 12 13 14 16 28 15 30 17 18 19 21 22 23 25 26 27 29 1.093 1.5331 1.5326 1.5334 1.0908 1.0893 1.5436 1.5134 1.511 1.5643 1.0897 1.0906 1.544 1.0942 1.0922 1.5181 1.5165 1.5064 1.5491 1.0917 1.0919 1.0913 1.0903 1.0933 1.0929 1.0916 1.0902 1.0922 1.0906 1.088 0.9679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 6 1 1 1 4 4 5 1 1 1 20 20 24 1 1 1 8 8 9 7 7 7 11 11 12 10 10 10 14 14 16 3 3 3 13 13 15 13 13 13 17 17 18 6 6 6 21 21 22 6 6 6 25 25 26 6 6 13 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 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 3 6 7 6 7 7 4 5 14 5 14 14 20 24 28 24 28 28 8 9 10 9 10 10 11 12 13 12 13 13 14 16 28 16 28 28 13 15 30 15 30 30 17 18 19 18 19 19 21 22 23 22 23 23 25 26 27 26 27 27 13 29 29 110.0349 106.4557 109.979 111.2108 107.5834 111.5937 108.0271 111.78 109.5679 106.0933 110.6003 110.6959 114.9326 115.1271 103.3635 111.6645 105.8372 104.486 111.9024 107.9642 109.7248 105.8969 110.8225 110.4318 111.7663 111.4204 111.0478 105.7413 109.2774 107.355 112.9487 114.8906 105.5415 114.4155 102.6863 104.7366 111.1875 111.7631 111.3772 108.6997 107.0754 106.5048 108.6364 111.3998 111.9397 108.1434 107.139 109.4158 110.9751 108.6772 113.1549 106.8883 109.3442 107.549 108.7731 110.8509 112.4126 107.8944 108.2744 108.5041 116.4224 110.177 109.8505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 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 1 1 24 24 24 28 28 28 1 1 1 20 20 20 28 28 28 1 1 20 20 24 24 1 1 1 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 10 10 10 16 16 16 28 28 28 10 10 10 14 14 14 28 28 28 10 10 14 14 16 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 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 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 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 28 28 28 28 28 4 5 14 4 5 14 4 5 14 20 24 28 20 24 28 20 24 28 8 9 10 8 9 10 8 9 10 13 15 30 13 15 30 13 15 30 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 13 29 13 29 13 29 11 12 13 11 12 13 11 12 13 14 16 28 14 16 28 14 16 28 3 15 30 3 15 30 3 15 30 17 18 19 17 18 19 17 18 19 6 29 6 29 6 -62.4605 53.8962 176.9843 179.8324 -63.811 59.2771 57.3459 173.7025 -63.2093 66.2804 -65.6091 -178.8998 -173.8641 54.2464 -59.0443 -53.7242 174.3863 61.0956 -54.0998 62.0488 -177.5463 -173.9416 -57.793 62.6118 63.8087 179.9573 -59.6378 6.5284 -115.1391 125.8634 -112.45 125.8826 6.885 130.2553 8.5878 -110.4097 176.6328 -66.1083 53.2807 -49.8539 67.405 -173.206 63.2537 -179.4874 -60.0984 63.6968 -177.8308 -56.1996 -69.7207 48.7517 170.3829 176.3307 -65.1969 56.4343 -2.0731 -127.9865 119.1096 -6.8037 -122.8804 111.2063 116.8587 -125.0785 -5.455 -7.2197 110.8432 -129.5333 -124.246 -6.1831 113.4404 -52.1321 174.1347 59.2936 -175.8788 50.3879 -64.4531 69.8899 -63.8434 -178.6844 51.5507 174.9871 -70.3215 -174.489 -51.0526 63.6388 -61.6256 61.8108 176.5022 66.6366 -174.3427 -51.4705 -66.4162 52.6045 175.4767 -178.0569 -59.0363 63.836 -57.0657 69.0113 61.4524 -172.4706 -178.7251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311G(d,p) (5D, 7F) 30 30 30 1.00e+00 60 F 0.000000 1.092999 0.000000 1.533079 2.166359 0.000000 2.138951 2.487124 1.090768 0.000000 2.185459 2.489492 1.089316 1.742160 0.000000 1.532648 2.119606 2.529736 3.458713 2.828068 0.000000 1.533415 2.165946 2.474277 2.650171 3.444110 2.535787 0.000000 2.187578 2.492201 3.445496 3.636292 4.316260 2.837432 1.089719 0.000000 2.138326 2.482864 2.653017 2.360834 3.635974 3.462324 1.090629 1.740123 0.000000 2.516642 3.470719 2.938132 3.268305 3.959291 2.984347 1.544013 2.183499 2.179255 0.000000 3.244856 4.129497 3.924659 4.327711 4.891604 3.344764 2.198686 2.340642 2.945718 1.094199 0.000000 3.295159 4.185805 3.375229 3.413580 4.442020 3.999105 2.192885 2.870271 2.326242 1.092234 1.743189 0.000000 2.610442 3.703367 2.524799 3.205081 3.321731 2.646362 2.524313 3.318936 3.210060 1.518075 2.144435 2.118187 0.000000 2.513629 3.468607 1.543631 2.181149 2.181265 2.969426 2.941499 3.960690 3.281600 2.529725 3.463807 2.822386 1.516483 0.000000 3.227996 4.114063 2.196437 2.953506 2.338350 3.304321 3.916449 4.878205 4.334425 3.456509 4.260630 3.801928 2.133819 1.091729 0.000000 4.103964 5.196040 3.893275 4.530120 4.569483 3.882531 3.897087 4.572155 4.539284 2.549291 2.729699 2.799679 1.506424 2.541181 2.713600 0.000000 4.665118 5.745623 4.253955 4.667506 5.000232 4.734181 4.263412 5.011393 4.682842 2.838438 3.116585 2.650154 2.123890 2.827333 3.102616 1.091291 0.000000 4.564103 5.628150 4.176529 4.926344 4.621380 4.141486 4.674781 5.386917 5.341680 3.489554 3.719926 3.803804 2.157951 2.764259 2.483896 1.090334 1.766576 0.000000 4.581708 5.646634 4.685036 5.341070 5.402144 4.170519 4.188264 4.632695 4.937442 2.776162 2.503790 3.112039 2.166868 3.491091 3.713141 1.093295 1.757670 1.782317 0.000000 2.568082 2.824265 3.905600 4.694707 4.271189 1.513416 3.013443 2.734051 4.017155 3.532572 3.462259 4.609168 3.622211 4.325341 4.725546 4.679216 5.577380 5.055251 4.624520 0.000000 3.508696 3.813736 4.684741 5.578012 4.935096 2.160806 4.001719 3.741567 5.043926 4.253937 4.035752 5.344899 4.107932 4.904118 5.113146 4.901758 5.901474 5.121309 4.718906 1.092923 0.000000 2.851710 2.671848 4.269034 4.943544 4.512842 2.130751 3.420028 2.997831 4.263908 4.293513 4.305638 5.319051 4.509383 5.002216 5.428122 5.684240 6.539343 6.057595 5.685298 1.091598 1.754775 0.000000 2.822961 3.182321 4.219322 4.871039 4.812137 2.185496 2.667649 2.124513 3.677660 3.069959 2.756589 4.098579 3.549843 4.503767 5.075423 4.532643 5.337567 5.111467 4.320348 1.090160 1.781082 1.760018 0.000000 2.568851 2.820576 3.012714 4.017552 2.729890 1.511031 3.909828 4.276245 4.696082 4.341925 4.768851 5.287905 3.632310 3.524403 3.429718 4.687713 5.580574 4.606062 5.095608 2.502418 2.688735 2.790315 3.467234 0.000000 2.835473 2.649177 3.393620 4.237141 2.963859 2.130328 4.259314 4.511206 4.923986 5.006382 5.464462 5.934581 4.507553 4.266754 4.259200 5.684989 6.531362 5.661066 6.094864 2.811001 3.101479 2.658280 3.825007 1.092183 0.000000 3.506124 3.803467 4.002731 5.044898 3.740110 2.155363 4.686866 4.934899 5.577705 4.925493 5.163664 5.923125 4.124406 4.250991 4.008407 4.921090 5.915899 4.710169 5.175109 2.677320 2.400449 3.055280 3.680396 1.090552 1.764687 0.000000 2.832575 3.200081 2.677945 3.693447 2.143097 2.172693 4.224364 4.817814 4.880651 4.505180 5.096585 5.315830 3.540284 3.052395 2.712191 4.510167 5.310121 4.272291 5.116047 3.457258 3.670568 3.812248 4.316539 1.088002 1.766872 1.768104 0.000000 2.429883 3.385565 2.849252 3.815209 3.323856 1.564304 2.880258 3.368187 3.839800 2.442194 2.688630 3.395267 1.549065 2.393976 2.597358 2.419939 3.386600 2.644269 2.695223 2.455535 2.712935 3.419092 2.716186 2.431624 3.401310 2.698872 2.643914 0.000000 3.128837 4.021285 3.763011 4.678181 4.275575 2.104349 3.290177 3.527728 4.327237 2.689397 2.527827 3.667494 2.086769 3.252001 3.452605 2.540404 3.570782 2.830607 2.401331 2.379045 2.380163 3.457268 2.441719 3.017936 3.956764 3.002952 3.416179 0.967874 0.000000 3.296813 4.189395 2.191749 2.328637 2.864956 3.988287 3.385980 4.451876 3.437825 2.821527 3.801644 2.676527 2.112902 1.091892 1.749690 2.783892 2.629003 3.100900 3.790894 5.276607 5.904243 5.940330 5.319088 4.600588 5.290399 5.341118 4.079960 3.356007 4.118002 0.000000 1.5446646 1.0376458 1.0046013 1 -467.503838056 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=1209131839. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.24D-14 1.08D-09 XBig12= 6.23D+01 1.59D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.24D-14 1.08D-09 XBig12= 4.32D+00 2.41D-01. 90 vectors produced by pass 2 Test12= 1.24D-14 1.08D-09 XBig12= 3.58D-02 1.49D-02. 90 vectors produced by pass 3 Test12= 1.24D-14 1.08D-09 XBig12= 7.40D-05 6.02D-04. 90 vectors produced by pass 4 Test12= 1.24D-14 1.08D-09 XBig12= 1.20D-07 2.62D-05. 69 vectors produced by pass 5 Test12= 1.24D-14 1.08D-09 XBig12= 1.47D-10 9.91D-07. 5 vectors produced by pass 6 Test12= 1.24D-14 1.08D-09 XBig12= 1.66D-13 4.72D-08. 3 vectors produced by pass 7 Test12= 1.24D-14 1.08D-09 XBig12= 1.83D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 527 with 93 vectors. Isotropic polarizability for W= 0.000000 105.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2864.600S 2024-09-12T00:49:57.000 -10.38828 -10.38769 -10.38285 -10.38107 -10.37841 -10.37582 -1.31365 -1.03923 -1.02147 -0.93814 -0.93284 -0.87954 -0.87024 -0.82900 -0.79854 -0.78617 -0.74802 -0.68967 -0.67525 -0.65938 -0.63746 -0.61983 -0.60811 -0.59765 -0.58741 -0.57892 -0.57443 -0.56074 -0.55615 -0.54853 -0.54415 -0.53813 -0.53123 -0.52378 -0.49926 -0.48704 -0.47857 -0.46662 -0.13845 -0.11209 -0.08232 -0.07194 -0.06951 -0.06044 -0.05113 -0.04043 -0.02573 -0.01924 -0.01601 -0.01437 -0.00090 0.00055 0.00287 0.00580 0.01707 0.01988 0.03606 0.03915 0.04309 0.05153 0.05976 0.06815 0.07154 0.07596 0.08669 0.10088 0.10742 0.14171 0.14772 0.15364 0.15998 0.17967 0.19202 0.21046 0.21984 0.23440 0.24241 0.25686 0.27311 0.28253 0.29462 0.31036 0.31566 0.31995 0.33913 0.35129 0.36639 0.37646 0.40576 0.41030 0.42168 0.42919 0.43248 0.43390 0.44204 0.44374 0.44700 0.44858 0.45158 0.45646 0.47463 0.47769 0.48202 0.48436 0.49169 0.49503 0.50249 0.50609 0.51330 0.52026 0.53538 0.55376 0.55691 0.56481 0.57569 0.59373 0.59961 0.63507 0.66342 0.68258 0.75225 0.77480 0.78843 0.82114 0.83648 0.86446 0.89579 0.91291 0.93937 0.95181 0.96860 1.00583 1.02406 1.04855 1.07349 1.08148 1.13694 1.16033 1.18273 1.19339 1.20836 1.22257 1.25682 1.27640 1.28002 1.28467 1.28995 1.30442 1.31205 1.31828 1.32739 1.34176 1.34874 1.36277 1.36757 1.37174 1.38134 1.39835 1.41090 1.41277 1.42156 1.43773 1.44422 1.46193 1.47322 1.47440 1.48746 1.49784 1.50777 1.51985 1.53632 1.54623 1.56322 1.57414 1.58948 1.59783 1.62399 1.62545 1.63737 1.64364 1.65278 1.65954 1.67855 1.68705 1.69615 1.70053 1.70966 1.73888 1.75857 1.77175 1.77875 1.78734 1.80129 1.81584 1.83624 1.83771 1.84980 1.92470 1.93770 1.94561 1.95593 1.97230 1.98219 1.99438 2.01828 2.02348 2.05351 2.08050 2.09918 2.10783 2.12216 2.15534 2.17775 2.18505 2.21457 2.22820 2.22900 2.25270 2.26244 2.27608 2.27760 2.28547 2.32172 2.33907 2.35067 2.35651 2.36336 2.37041 2.37874 2.39705 2.40267 2.41561 2.42452 2.43247 2.44884 2.45434 2.47845 2.49191 2.51046 2.51969 2.52886 2.55940 2.57769 2.58471 2.60221 2.61444 2.62114 2.64613 2.69385 2.73177 2.73237 2.74192 2.75965 2.78125 2.78580 2.82397 2.83489 2.84623 2.90930 2.92662 2.96989 2.98982 3.01462 3.04150 3.05764 3.11309 3.13049 3.15388 3.17067 3.32555 3.45343 3.46863 3.48619 3.54636 3.64625 3.64817 3.67576 3.68740 3.69829 3.70737 3.73706 3.77829 3.84387 3.85977 3.87714 3.97850 4.00199 4.08155 4.13315 4.14747 4.16060 4.29723 4.32803 4.94269 5.30477 5.42490 23.59507 23.67041 23.77462 23.80102 23.85455 23.86489 23.87743 23.89186 23.91127 24.03938 49.86458 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 C H C H H C C H H C H H C C H C H H H C H H H C H H H O H H -0.233832 0.185211 -0.244493 0.174664 0.174432 -0.081835 -0.237950 0.171997 0.177697 -0.151180 0.156200 0.185290 -0.204546 -0.141866 0.171811 -0.241702 0.174778 0.167712 0.142834 -0.292436 0.163094 0.182380 0.156856 -0.206407 0.167647 0.152952 0.155942 -0.348171 0.340108 0.182816 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 6 7 10 13 14 16 20 24 28 C C C C C C C C C C O -0.048620 0.104603 -0.081835 0.111744 0.190310 -0.204546 0.212760 0.243621 0.209893 0.270134 -0.008063 1.00000 106.911 -4.881 105.449 3.765 -4.429 103.111 146.320 -1.558 145.748 2.525 -3.004 142.245 -6.6348 -3.9769 -0.0006 -0.0005 0.0003 9.4570 47.0444 177.5038 202.5795 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.0324 177.5028 202.5795 229.5362 231.2183 244.4459 270.1450 297.2081 330.8620 383.7434 402.7861 413.4865 426.2300 430.8818 469.2672 523.8474 553.6857 609.0352 635.2615 682.5077 771.8798 785.4661 801.8721 843.6195 887.4742 911.3046 933.4362 937.5577 943.3479 960.0233 1007.0214 1019.5264 1040.6551 1059.4322 1091.9474 1108.0172 1145.6188 1156.7409 1171.6204 1216.7159 1240.4043 1242.6928 1260.3446 1279.1633 1299.3718 1311.8215 1340.5421 1356.4587 1366.2187 1378.3284 1396.3099 1414.3376 1418.9157 1425.9100 1432.6473 1469.9053 1476.3445 1482.0403 1486.0255 1493.9886 1497.3303 1504.7633 1506.1511 1514.0343 1535.6759 3061.5432 3065.1246 3067.5438 3077.7085 3086.4377 3093.2281 3099.1511 3105.4380 3115.8684 3128.1983 3139.9173 3141.3791 3142.7253 3147.6625 3153.8060 3159.9107 3162.1863 3178.8821 3771.1256 2.3882 1.3644 1.6315 1.1208 1.5351 1.3136 2.2720 1.8474 2.4318 1.9641 2.4280 1.9901 2.1948 3.1933 2.9328 4.5528 2.8461 3.6304 5.4882 2.2078 1.9212 2.1785 1.3876 2.1606 1.9593 2.1419 1.7605 2.4234 1.5172 1.8566 1.3911 1.4396 1.7638 1.9487 1.7049 1.8343 1.2945 2.1536 1.6604 1.8143 1.1825 1.5648 1.7449 1.8127 1.2137 1.4627 1.6146 1.5991 1.6971 1.5858 1.6653 1.3500 1.4159 1.4582 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