Gaussian 16 GINC-EXP-13-24 KEVINKWY Title Card Required ES64L-G16RevC.01 27-Jul-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 33 33 (5D, 7F) def2TZVPP RwB97XD def2TZVPP FOpt # opt=gdiis freq nosymm wb97xd/def2tzvpp 236.1806999999999 0 1 AuxInfo=1/0/N:19,30,15,17,26,28,13,14,24,25,2,5,12,23,9,8,1,10,11/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.1/rA:33nCCHHCHHCC3O1OC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s2;s1;s5;s5;s1s2s5;s1;s9;s9;s8;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s11;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;/rC:-.1961,.7289,-.1361;1.2068,.9669,.3838;1.2577,1.616,1.2521;1.8718,.1143,.4169;-.4268,2.1216,-.6647;-.5186,2.8893,.097;-1.1164,2.2218,-1.4922;.923,1.5741,-.9336;-.6356,-.4479,-.9045;-1.5305,-.4355,-1.6996;.1343,-1.5181,-.6232;1.4991,1.161,-2.214;2.7587,.5609,-2.2454;.8029,1.3273,-3.4122;3.3006,.1226,-3.441;3.3194,.4417,-1.3287;1.345,.8828,-4.6049;-.1748,1.787,-3.4127;2.5934,.2776,-4.624;4.2776,-.3413,-3.4485;.7881,1.0071,-5.5235;3.0154,-.0671,-5.5584;-.0405,-2.6573,-1.4021;-.7004,-3.7387,-.8549;.5033,-2.6976,-2.6724;-.8159,-4.8992,-1.6055;-1.1153,-3.662,.1404;.3787,-3.8614,-3.4131;1.0099,-1.8269,-3.0685;-.2784,-4.9623,-2.882;-1.3304,-5.7549,-1.1896;.7971,-3.9071,-4.4097;-.3718,-5.8692,-3.4639; g16 Output=Ph_IM1.log nprocshared=40 mem=78GB # opt=gdiis freq nosymm wb97xd/def2tzvpp 1/18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-58/1,2,3 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=11,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-58/1,2,3 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=11,26=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 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 5 5 5 8 9 9 11 12 12 13 13 14 14 15 15 17 17 19 23 23 24 24 25 25 26 26 28 28 30 2 5 8 9 3 4 8 6 7 8 12 10 11 23 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 28 29 30 31 30 32 33 1.515 1.5074 1.6133 1.4726 1.0853 1.0817 1.4781 1.0853 1.0818 1.4812 1.4635 1.1972 1.348 1.3911 1.3957 1.3958 1.3839 1.0812 1.3834 1.0805 1.3869 1.0815 1.3875 1.0815 1.0817 1.3799 1.3824 1.3869 1.081 1.3852 1.0825 1.3865 1.0816 1.3878 1.0817 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 5 8 1 1 3 3 4 1 1 6 6 7 1 2 2 5 1 1 10 9 8 8 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 11 11 24 23 23 26 23 23 28 24 24 30 25 25 30 26 26 28 1 1 1 1 2 2 2 2 2 5 5 5 5 5 8 8 8 8 9 9 9 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 30 30 30 5 9 9 9 3 4 4 8 8 6 7 7 8 8 12 5 12 12 10 11 11 23 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 24 25 25 26 27 27 28 29 29 30 31 31 30 32 32 28 33 33 96.7128 125.5204 120.6411 111.5776 114.3252 117.1263 114.7116 118.4479 117.9788 114.8528 116.8341 114.6675 117.7691 118.4468 123.8938 99.5033 126.0266 128.4518 124.1506 110.7964 125.0159 117.4821 119.7619 121.4069 118.8168 120.6019 119.7574 119.6399 120.4255 120.1577 119.4049 120.1204 119.7023 120.1773 120.303 119.5737 120.123 119.7235 120.1499 120.1258 118.6731 119.2744 121.9807 118.7478 119.5423 121.7096 118.7229 119.7962 121.4804 120.2688 119.5744 120.1567 120.2913 119.5625 120.1462 119.9881 120.0065 120.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 2 2 9 9 9 2 2 5 5 8 8 3 3 4 4 6 6 7 7 1 1 2 2 5 5 1 10 9 9 8 8 14 14 8 8 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 11 11 25 25 11 11 24 24 23 23 27 27 23 23 29 29 24 24 31 31 25 25 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 8 8 8 8 8 8 9 9 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 2 2 2 2 5 5 5 5 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 30 3 4 3 4 6 7 6 7 12 10 11 10 11 10 11 5 12 5 12 2 12 2 12 13 14 13 14 13 14 23 23 24 25 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 26 27 26 27 28 29 28 29 30 31 30 31 30 32 30 32 28 33 28 33 26 33 26 33 69.7675 -151.8955 -154.628 -16.291 -69.0139 152.4159 152.4252 13.855 -4.3671 -151.5759 26.3034 -25.4348 152.4445 -88.387 89.4924 -62.3667 143.2963 151.9228 -2.4142 63.0421 -143.5247 -151.7021 1.7312 -100.8045 77.7958 -27.6545 150.9457 -174.6014 3.9988 -171.5307 6.3264 -105.6746 77.343 177.8056 -2.5305 -0.8309 178.833 -177.5025 1.2338 1.1106 179.8469 0.0424 -179.9495 -179.6219 0.3862 -0.6052 179.2096 -179.3509 0.4639 0.4793 -179.8416 -179.5289 0.1503 -0.1989 -179.8781 179.9873 0.3081 -176.7539 3.4307 0.143 -179.6725 176.8757 -3.3887 -0.003 179.7326 -0.1488 179.9998 179.6624 -0.189 -0.1322 179.8543 -179.8631 0.1234 0.0173 -179.9392 179.8678 -0.0886 0.1256 -179.9179 -179.8608 0.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 33 1.00e+00 60 F Berny optimization. local minimum Step number 14 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00674 0.01126 0.01828 0.02002 0.02139 0.02216 0.02245 0.02258 0.02259 0.02264 0.02265 0.02267 0.02276 0.02283 0.02283 0.02286 0.02296 0.02310 0.02323 0.02335 0.02483 0.02522 0.03112 0.03283 0.03394 0.03498 0.04650 0.04815 0.06482 0.07230 0.10062 0.10673 0.10771 0.15961 0.15991 0.15996 0.16000 0.16001 0.16002 0.16005 0.16010 0.16023 0.16057 0.19322 0.19824 0.21996 0.22011 0.22017 0.22031 0.23530 0.23708 0.23823 0.24262 0.24987 0.25255 0.25582 0.26578 0.27642 0.28877 0.30345 0.32587 0.35359 0.35513 0.35778 0.35787 0.35795 0.35800 0.35804 0.35808 0.35817 0.35822 0.35829 0.35877 0.35906 0.36033 0.36664 0.38607 0.42909 0.43144 0.43494 0.43767 0.46783 0.47218 0.47595 0.47816 0.48027 0.48116 0.48392 0.48691 0.49004 0.56194 1.09147 1 2 0.00023338 0.00000003 0.00000008 0.00000008 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 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 2.82917 2.81759 2.88797 2.75746 2.05199 2.04524 2.81312 2.05191 2.04520 2.82119 2.77587 2.26520 2.56398 2.62376 2.63339 2.63567 2.61809 2.04375 2.61611 2.04276 2.61943 2.04439 2.62169 2.04429 2.04406 2.60877 2.61489 2.62136 2.04293 2.61682 2.04586 2.61946 2.04418 2.62293 2.04425 2.04391 1.72014 2.24662 2.16697 2.05069 2.04412 2.03561 2.00735 2.07701 2.04412 2.05490 2.03024 2.00488 2.06596 2.05365 2.18596 1.72529 2.22398 2.26484 2.17913 1.93577 2.16634 2.05091 2.09541 2.11635 2.07047 2.10682 2.08755 2.08881 2.10407 2.09521 2.08373 2.09842 2.08795 2.09682 2.10102 2.08604 2.09611 2.08535 2.09920 2.09861 2.07577 2.08233 2.12347 2.07632 2.08688 2.11999 2.07441 2.09076 2.11801 2.09883 2.08729 2.09706 2.10067 2.08535 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0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00014 0.00014 0.00009 0.00009 0.00011 0.00011 0.00002 -0.00003 -0.00001 -0.00005 -0.00004 0.00002 -0.00001 0.00005 0.00005 0.00006 0.00009 0.00010 0.00002 0.00003 0.00008 0.00008 -0.00051 -0.00048 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 2.82918 2.81760 2.88795 2.75744 2.05199 2.04524 2.81310 2.05191 2.04520 2.82117 2.77587 2.26521 2.56399 2.62376 2.63338 2.63567 2.61809 2.04375 2.61611 2.04276 2.61943 2.04439 2.62170 2.04429 2.04406 2.60877 2.61490 2.62136 2.04293 2.61682 2.04586 2.61946 2.04418 2.62293 2.04425 2.04391 1.72014 2.24660 2.16697 2.05066 2.04413 2.03560 2.00735 2.07703 2.04412 2.05488 2.03024 2.00489 2.06597 2.05365 2.18599 1.72531 2.22400 2.26483 2.17913 1.93577 2.16635 2.05092 2.09542 2.11634 2.07047 2.10682 2.08755 2.08881 2.10407 2.09521 2.08373 2.09842 2.08794 2.09682 2.10102 2.08604 2.09611 2.08535 2.09920 2.09861 2.07574 2.08237 2.12346 2.07632 2.08688 2.11998 2.07441 2.09078 2.11799 2.09883 2.08728 2.09707 2.10067 2.08534 2.09717 2.09266 2.09524 2.09528 1.11654 -2.68788 -2.58291 -0.10414 -1.10282 2.69826 2.56135 0.07924 -0.07112 -2.81046 0.26641 -0.35378 2.72309 -1.57409 1.50278 -1.06465 2.44130 2.67376 -0.10347 1.07845 -2.44017 -2.66758 0.09699 -1.77330 1.32072 -0.44699 2.64703 -3.11277 -0.01874 -2.85848 0.21896 -1.90945 1.29219 3.07490 -0.06682 -0.02036 3.12110 -3.07357 0.04805 0.02112 -3.14045 0.00621 -3.13651 -3.13525 0.00521 -0.00777 3.12977 -3.12951 0.00802 0.00752 -3.14124 -3.13294 0.00149 -0.00675 -3.14117 3.13892 0.00450 -3.07978 0.06224 0.00030 -3.14086 3.08291 -0.06076 0.00306 -3.14061 -0.00283 3.14126 3.13832 -0.00077 -0.00391 3.13931 3.13979 -0.00018 0.00198 -3.14025 3.14106 -0.00117 0.00144 -3.13951 3.14140 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001189 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.101357e-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 1 2 2 2 5 5 5 8 9 9 11 12 12 13 13 14 14 15 15 17 17 19 23 23 24 24 25 25 26 26 28 28 30 2 5 8 9 3 4 8 6 7 8 12 10 11 23 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 28 29 30 31 30 32 33 1.4971 1.491 1.5282 1.4592 1.0859 1.0823 1.4886 1.0858 1.0823 1.4929 1.4689 1.1987 1.3568 1.3884 1.3935 1.3947 1.3854 1.0815 1.3844 1.081 1.3861 1.0818 1.3873 1.0818 1.0817 1.3805 1.3837 1.3872 1.0811 1.3848 1.0826 1.3862 1.0817 1.388 1.0818 1.0816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 5 8 1 1 3 3 4 1 1 6 6 7 1 2 2 5 1 1 10 9 8 8 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 11 11 24 23 23 26 23 23 28 24 24 30 25 25 30 26 26 28 1 1 1 1 2 2 2 2 2 5 5 5 5 5 8 8 8 8 9 9 9 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 30 30 30 5 9 9 9 3 4 4 8 8 6 7 7 8 8 12 5 12 12 10 11 11 23 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 24 25 25 26 27 27 28 29 29 30 31 31 30 32 32 28 33 33 98.557 128.7218 124.1582 117.4956 117.1197 116.6321 115.0129 119.004 117.1196 117.7369 116.3243 114.8712 118.3708 117.6657 125.2462 98.8519 127.4249 129.7657 124.8549 110.9115 124.1224 117.5082 120.0583 121.2578 118.6293 120.712 119.6077 119.6802 120.5546 120.0466 119.389 120.2307 119.6306 120.1387 120.3797 119.5214 120.0985 119.4816 120.2754 120.2417 118.933 119.3088 121.6657 118.9642 119.5695 121.4663 118.855 119.792 121.3529 120.2543 119.5927 120.1528 120.3594 119.4816 120.1589 119.901 120.0483 120.0507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 9 2 2 9 9 9 2 2 5 5 8 8 3 3 4 4 6 6 7 7 1 1 2 2 5 5 1 10 9 9 8 8 14 14 8 8 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 11 11 25 25 11 11 24 24 23 23 27 27 23 23 29 29 24 24 31 31 25 25 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 8 8 8 8 8 8 9 9 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 2 2 2 2 5 5 5 5 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 3 4 3 4 6 7 6 7 12 10 11 10 11 10 11 5 12 5 12 2 12 2 12 13 14 13 14 13 14 23 23 24 25 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 26 27 26 27 28 29 28 29 30 31 30 31 30 32 30 32 28 33 28 33 26 33 26 63.9717 -154.0047 -147.989 -5.9653 -63.1855 154.5991 146.7536 4.5383 -4.0765 -161.0352 15.2559 -20.275 156.0161 -90.1946 86.0965 -61.0011 139.8778 153.1956 -5.9255 61.7927 -139.8125 -152.8405 5.5542 -101.6057 75.6686 -25.6162 151.658 -178.3497 -1.0755 -163.7831 12.5404 -109.3742 74.0641 176.1786 -3.8282 -1.1668 178.8264 -176.1021 2.7528 1.2101 -179.935 0.3559 -179.7089 -179.6373 0.298 -0.4451 179.3224 -179.3075 0.4599 0.431 -179.9801 -179.5039 0.085 -0.3865 -179.9755 179.8474 0.2584 -176.4596 3.5651 0.0177 -179.9576 176.6388 -3.4799 0.1744 -179.9443 -0.1623 179.9809 179.8124 -0.0444 -0.2235 179.8693 179.8972 -0.01 0.1131 -179.9234 179.9691 -0.0674 0.0827 -179.8807 179.9893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 236.1806999999999 AuxInfo=1/0/N:19,30,15,17,26,28,13,14,24,25,2,5,12,23,9,8,1,10,11/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.1/rA:33nCCHHCHHCC3O1OC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s2;s1;s5;s5;s1s2s5;s1;s9;s9;s8;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s11;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;/rC:-.1961,.7289,-.1361;1.2068,.9669,.3838;1.2577,1.616,1.2521;1.8718,.1143,.4169;-.4268,2.1216,-.6647;-.5186,2.8893,.097;-1.1164,2.2219,-1.4922;.923,1.5741,-.9336;-.6356,-.4479,-.9045;-1.5305,-.4355,-1.6996;.1343,-1.5181,-.6232;1.4991,1.161,-2.214;2.7587,.5609,-2.2454;.8029,1.3273,-3.4122;3.3006,.1226,-3.441;3.3194,.4417,-1.3287;1.345,.8828,-4.6049;-.1748,1.787,-3.4127;2.5934,.2776,-4.624;4.2776,-.3413,-3.4485;.7881,1.0072,-5.5235;3.0154,-.0671,-5.5584;-.0405,-2.6573,-1.4021;-.7004,-3.7387,-.8549;.5033,-2.6976,-2.6724;-.8159,-4.8992,-1.6055;-1.1152,-3.662,.1404;.3787,-3.8614,-3.4132;1.0099,-1.8269,-3.0685;-.2784,-4.9623,-2.882;-1.3304,-5.7549,-1.1896;.7971,-3.9071,-4.4096;-.3718,-5.8692,-3.4639; 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AuxInfo=1/0/N:19,30,15,17,26,28,13,14,24,25,2,5,12,23,9,8,1,10,11/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.1/rA:33nCCHHCHHCC3O1OC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s2;s1;s5;s5;s1s2s5;s1;s9;s9;s8;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s11;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;/rC:-.165,.7496,-.203;1.1886,.9698,.3975;1.249,1.6399,1.2498;1.8445,.1102,.4439;-.4283,2.14,-.6727;-.4972,2.9222,.0773;-1.114,2.2441,-1.5034;.9099,1.5387,-.9496;-.6931,-.4473,-.8494;-1.641,-.4683,-1.5827;.0812,-1.5273,-.5753;1.5164,1.1446,-2.2281;2.7826,.563,-2.25;.8261,1.2883,-3.4315;3.3347,.1144,-3.4389;3.3399,.4612,-1.3288;1.3792,.8385,-4.6182;-.1571,1.7373,-3.4411;2.6337,.2461,-4.6274;4.3171,-.3386,-3.435;.8244,.9486,-5.5403;3.0639,-.1042,-5.556;-.078,-2.6503,-1.3761;-.6727,-3.7746,-.8393;.4257,-2.6402,-2.6648;-.7651,-4.9209,-1.6149;-1.0555,-3.7446,.1713;.3242,-3.7891,-3.4311;.8869,-1.7418,-3.055;-.2693,-4.9302,-2.9093;-1.2289,-5.8077,-1.2043;.7127,-3.7918,-4.4407;-.3442,-5.8254,-3.5116; Gaussian 16 GINC-EXP-13-24 KEVINKWY Title Card Required ES64L-G16RevC.01 RwB97XD def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVPPFreq 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 0 236.1806999999999 AuxInfo=1/0/N:19,30,15,17,26,28,13,14,24,25,2,5,12,23,9,8,1,10,11/E:(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,18.1/rA:33nCCHHCHHCC3O1OC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s2;s1;s5;s5;s1s2s5;s1;s9;s9;s8;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s11;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;/rC:-.165,.7496,-.203;1.1886,.9698,.3975;1.249,1.6399,1.2498;1.8445,.1102,.4439;-.4283,2.14,-.6727;-.4972,2.9222,.0773;-1.114,2.2441,-1.5034;.9099,1.5387,-.9496;-.6931,-.4473,-.8494;-1.641,-.4683,-1.5827;.0812,-1.5273,-.5753;1.5164,1.1446,-2.2281;2.7826,.563,-2.25;.8261,1.2883,-3.4315;3.3347,.1144,-3.4389;3.3399,.4612,-1.3288;1.3792,.8385,-4.6182;-.1571,1.7373,-3.4411;2.6337,.2461,-4.6274;4.3171,-.3386,-3.435;.8244,.9486,-5.5403;3.0639,-.1042,-5.556;-.078,-2.6503,-1.3761;-.6727,-3.7746,-.8393;.4257,-2.6402,-2.6648;-.7651,-4.9209,-1.6149;-1.0555,-3.7446,.1713;.3242,-3.7891,-3.4311;.8869,-1.7418,-3.055;-.2693,-4.9302,-2.9093;-1.2289,-5.8077,-1.2043;.7127,-3.7918,-4.4407;-.3442,-5.8254,-3.5116; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 1 2 2 2 5 5 5 8 9 9 11 12 12 13 13 14 14 15 15 17 17 19 23 23 24 24 25 25 26 26 28 28 30 2 5 8 9 3 4 8 6 7 8 12 10 11 23 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 28 29 30 31 30 32 33 1.4971 1.491 1.5282 1.4592 1.0859 1.0823 1.4886 1.0858 1.0823 1.4929 1.4689 1.1987 1.3568 1.3884 1.3935 1.3947 1.3854 1.0815 1.3844 1.081 1.3861 1.0818 1.3873 1.0818 1.0817 1.3805 1.3837 1.3872 1.0811 1.3848 1.0826 1.3862 1.0817 1.388 1.0818 1.0816 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 5 8 1 1 3 3 4 1 1 6 6 7 1 2 2 5 1 1 10 9 8 8 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 11 11 24 23 23 26 23 23 28 24 24 30 25 25 30 26 26 28 1 1 1 1 2 2 2 2 2 5 5 5 5 5 8 8 8 8 9 9 9 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 30 30 30 5 9 9 9 3 4 4 8 8 6 7 7 8 8 12 5 12 12 10 11 11 23 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 24 25 25 26 27 27 28 29 29 30 31 31 30 32 32 28 33 33 98.557 128.7218 124.1582 117.4956 117.1197 116.6321 115.0129 119.004 117.1196 117.7369 116.3243 114.8712 118.3708 117.6657 125.2462 98.8519 127.4249 129.7657 124.8549 110.9115 124.1224 117.5082 120.0583 121.2578 118.6293 120.712 119.6077 119.6802 120.5546 120.0466 119.389 120.2307 119.6306 120.1387 120.3797 119.5214 120.0985 119.4816 120.2754 120.2417 118.933 119.3088 121.6657 118.9642 119.5695 121.4663 118.855 119.792 121.3529 120.2543 119.5927 120.1528 120.3594 119.4816 120.1589 119.901 120.0483 120.0507 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 9 9 2 2 9 9 9 2 2 5 5 8 8 3 3 4 4 6 6 7 7 1 1 2 2 5 5 1 10 9 9 8 8 14 14 8 8 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 11 11 25 25 11 11 24 24 23 23 27 27 23 23 29 29 24 24 31 31 25 25 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 8 8 8 8 8 8 9 9 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 2 2 2 2 5 5 5 5 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 30 3 4 3 4 6 7 6 7 12 10 11 10 11 10 11 5 12 5 12 2 12 2 12 13 14 13 14 13 14 23 23 24 25 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 26 27 26 27 28 29 28 29 30 31 30 31 30 32 30 32 28 33 28 33 26 33 26 33 63.9717 -154.0047 -147.989 -5.9653 -63.1855 154.5991 146.7536 4.5383 -4.0765 -161.0352 15.2559 -20.275 156.0161 -90.1946 86.0965 -61.0011 139.8778 153.1956 -5.9255 61.7927 -139.8125 -152.8405 5.5542 -101.6057 75.6686 -25.6162 151.658 -178.3497 -1.0755 -163.7831 12.5404 -109.3742 74.0641 176.1786 -3.8282 -1.1668 178.8264 -176.1021 2.7528 1.2101 -179.935 0.3559 -179.7089 -179.6373 0.298 -0.4451 179.3224 -179.3075 0.4599 0.431 -179.9801 -179.5039 0.085 -0.3865 -179.9755 179.8474 0.2584 -176.4596 3.5651 0.0177 -179.9576 176.6388 -3.4799 0.1744 -179.9443 -0.1623 179.9809 179.8124 -0.0444 -0.2235 179.8693 179.8972 -0.01 0.1131 -179.9234 179.9691 -0.0674 0.0827 -179.8807 179.9893 0.0258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00207 0.00382 0.00874 0.01321 0.01455 0.01727 0.01775 0.01784 0.01799 0.01842 0.01914 0.02140 0.02348 0.02397 0.02513 0.02540 0.02674 0.02719 0.02727 0.02904 0.02964 0.02996 0.03021 0.03049 0.03257 0.03419 0.03748 0.03885 0.04134 0.04861 0.06162 0.06192 0.06345 0.07115 0.10859 0.11057 0.11186 0.11590 0.11702 0.11957 0.12338 0.12363 0.12536 0.12864 0.13308 0.17364 0.17979 0.18525 0.19015 0.19130 0.19585 0.19651 0.19674 0.19771 0.20025 0.20988 0.22450 0.23311 0.23784 0.26460 0.27162 0.29353 0.29452 0.30142 0.34340 0.34828 0.35062 0.35418 0.36210 0.36227 0.36321 0.36342 0.36410 0.36455 0.36512 0.36527 0.36627 0.36707 0.36990 0.37215 0.39227 0.42474 0.42603 0.43270 0.43757 0.47889 0.48090 0.48281 0.48829 0.48945 0.52320 0.53232 0.89950 Angle between quadratic step and forces= 66.56 degrees. 1 2 0.00033105 0.00000008 0.00000004 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 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 2.82917 2.81759 2.88797 2.75746 2.05199 2.04524 2.81312 2.05191 2.04520 2.82119 2.77587 2.26520 2.56398 2.62376 2.63339 2.63567 2.61809 2.04375 2.61611 2.04276 2.61943 2.04439 2.62169 2.04429 2.04406 2.60877 2.61489 2.62136 2.04293 2.61682 2.04586 2.61946 2.04418 2.62293 2.04425 2.04391 1.72014 2.24662 2.16697 2.05069 2.04412 2.03561 2.00735 2.07701 2.04412 2.05490 2.03024 2.00488 2.06596 2.05365 2.18596 1.72529 2.22398 2.26484 2.17913 1.93577 2.16634 2.05091 2.09541 2.11635 2.07047 2.10682 2.08755 2.08881 2.10407 2.09521 2.08373 2.09842 2.08795 2.09682 2.10102 2.08604 2.09611 2.08535 2.09920 2.09861 2.07577 2.08233 2.12347 2.07632 2.08688 2.11999 2.07441 2.09076 2.11801 2.09883 2.08729 2.09706 2.10067 2.08535 2.09717 2.09267 2.09524 2.09528 1.11652 -2.68789 -2.58289 -0.10411 -1.10280 2.69826 2.56133 0.07921 -0.07115 -2.81059 0.26627 -0.35387 2.72299 -1.57419 1.50267 -1.06467 2.44133 2.67377 -0.10342 1.07849 -2.44019 -2.66757 0.09694 -1.77335 1.32067 -0.44709 2.64693 -3.11279 -0.01877 -2.85855 0.21887 -1.90894 1.29266 3.07490 -0.06681 -0.02036 3.12111 -3.07356 0.04805 0.02112 -3.14046 0.00621 -3.13651 -3.13526 0.00520 -0.00777 3.12977 -3.12951 0.00803 0.00752 -3.14125 -3.13293 0.00148 -0.00674 -3.14117 3.13893 0.00451 -3.07980 0.06222 0.00031 -3.14085 3.08293 -0.06074 0.00304 -3.14062 -0.00283 3.14126 3.13832 -0.00077 -0.00390 3.13931 3.13980 -0.00017 0.00197 -3.14026 3.14105 -0.00118 0.00144 -3.13951 3.14141 0.00045 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 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0.00001 -0.00005 0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00004 -0.00001 0.00001 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 -0.00005 0.00006 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00004 0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00005 0.00006 0.00005 0.00021 0.00022 0.00012 0.00013 0.00015 0.00016 -0.00000 -0.00003 -0.00002 -0.00005 -0.00003 0.00000 -0.00002 0.00002 -0.00013 -0.00013 -0.00009 -0.00010 -0.00014 -0.00014 0.00017 0.00018 -0.00078 -0.00073 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00004 -0.00001 -0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 2.82919 2.81759 2.88796 2.75744 2.05199 2.04524 2.81309 2.05191 2.04520 2.82118 2.77588 2.26521 2.56399 2.62375 2.63338 2.63567 2.61809 2.04375 2.61611 2.04275 2.61943 2.04439 2.62170 2.04429 2.04406 2.60877 2.61490 2.62136 2.04293 2.61681 2.04586 2.61946 2.04418 2.62293 2.04425 2.04391 1.72014 2.24657 2.16698 2.05064 2.04414 2.03559 2.00736 2.07704 2.04410 2.05488 2.03025 2.00488 2.06597 2.05365 2.18597 1.72531 2.22399 2.26482 2.17913 1.93577 2.16635 2.05094 2.09540 2.11635 2.07048 2.10682 2.08755 2.08881 2.10407 2.09521 2.08373 2.09842 2.08795 2.09682 2.10102 2.08604 2.09611 2.08535 2.09921 2.09861 2.07572 2.08239 2.12346 2.07633 2.08688 2.11998 2.07441 2.09079 2.11799 2.09883 2.08728 2.09707 2.10068 2.08534 2.09717 2.09266 2.09525 2.09528 1.11655 -2.68786 -2.58292 -0.10415 -1.10283 2.69824 2.56139 0.07927 -0.07109 -2.81039 0.26649 -0.35375 2.72313 -1.57405 1.50283 -1.06467 2.44130 2.67374 -0.10347 1.07846 -2.44018 -2.66759 0.09696 -1.77348 1.32053 -0.44718 2.64683 -3.11293 -0.01891 -2.85838 0.21905 -1.90972 1.29194 3.07489 -0.06682 -0.02036 3.12111 -3.07356 0.04804 0.02111 -3.14047 0.00622 -3.13651 -3.13526 0.00520 -0.00776 3.12977 -3.12949 0.00804 0.00752 -3.14124 -3.13294 0.00149 -0.00675 -3.14118 3.13893 0.00450 -3.07976 0.06226 0.00030 -3.14087 3.08289 -0.06077 0.00306 -3.14060 -0.00283 3.14126 3.13833 -0.00077 -0.00391 3.13931 3.13979 -0.00018 0.00198 -3.14026 3.14106 -0.00117 0.00144 -3.13951 3.14139 0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001719 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.379179e-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 1 2 2 2 5 5 5 8 9 9 11 12 12 13 13 14 14 15 15 17 17 19 23 23 24 24 25 25 26 26 28 28 30 2 5 8 9 3 4 8 6 7 8 12 10 11 23 13 14 15 16 17 18 19 20 19 21 22 24 25 26 27 28 29 30 31 30 32 33 1.4971 1.491 1.5282 1.4592 1.0859 1.0823 1.4886 1.0858 1.0823 1.4929 1.4689 1.1987 1.3568 1.3884 1.3935 1.3947 1.3854 1.0815 1.3844 1.081 1.3861 1.0818 1.3873 1.0818 1.0817 1.3805 1.3837 1.3872 1.0811 1.3848 1.0826 1.3862 1.0817 1.388 1.0818 1.0816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 5 8 1 1 3 3 4 1 1 6 6 7 1 2 2 5 1 1 10 9 8 8 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 11 11 24 23 23 26 23 23 28 24 24 30 25 25 30 26 26 28 1 1 1 1 2 2 2 2 2 5 5 5 5 5 8 8 8 8 9 9 9 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 24 24 25 25 25 26 26 26 28 28 28 30 30 30 5 9 9 9 3 4 4 8 8 6 7 7 8 8 12 5 12 12 10 11 11 23 13 14 14 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 24 25 25 26 27 27 28 29 29 30 31 31 30 32 32 28 33 33 98.557 128.7218 124.1582 117.4956 117.1197 116.6321 115.0129 119.004 117.1196 117.7369 116.3243 114.8712 118.3708 117.6657 125.2462 98.8519 127.4249 129.7657 124.8549 110.9115 124.1224 117.5082 120.0583 121.2578 118.6293 120.712 119.6077 119.6802 120.5546 120.0466 119.389 120.2307 119.6306 120.1387 120.3797 119.5214 120.0985 119.4816 120.2754 120.2417 118.933 119.3088 121.6657 118.9642 119.5695 121.4663 118.855 119.792 121.3529 120.2543 119.5927 120.1528 120.3594 119.4816 120.1589 119.901 120.0483 120.0507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 9 2 2 9 9 9 2 2 5 5 8 8 3 3 4 4 6 6 7 7 1 1 2 2 5 5 1 10 9 9 8 8 14 14 8 8 13 13 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 11 11 25 25 11 11 24 24 23 23 27 27 23 23 29 29 24 24 31 31 25 25 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 8 8 8 8 8 8 9 9 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 2 2 2 2 5 5 5 5 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 12 12 12 12 12 12 11 11 23 23 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 30 30 30 30 30 30 30 3 4 3 4 6 7 6 7 12 10 11 10 11 10 11 5 12 5 12 2 12 2 12 13 14 13 14 13 14 23 23 24 25 15 16 15 16 17 18 17 18 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 26 27 26 27 28 29 28 29 30 31 30 31 30 32 30 32 28 33 28 33 26 33 26 63.9717 -154.0047 -147.989 -5.9653 -63.1855 154.5991 146.7536 4.5383 -4.0765 -161.0352 15.2559 -20.275 156.0161 -90.1946 86.0965 -61.0011 139.8778 153.1956 -5.9255 61.7927 -139.8125 -152.8405 5.5542 -101.6057 75.6686 -25.6162 151.658 -178.3497 -1.0755 -163.7831 12.5404 -109.3742 74.0641 176.1786 -3.8282 -1.1668 178.8264 -176.1021 2.7528 1.2101 -179.935 0.3559 -179.7089 -179.6373 0.298 -0.4451 179.3224 -179.3075 0.4599 0.431 -179.9801 -179.5039 0.085 -0.3865 -179.9755 179.8474 0.2584 -176.4596 3.5651 0.0177 -179.9576 176.6388 -3.4799 0.1744 -179.9443 -0.1623 179.9809 179.8124 -0.0444 -0.2235 179.8693 179.8972 -0.01 0.1131 -179.9234 179.9691 -0.0674 0.0827 -179.8807 179.9893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVPP (5D, 7F) 33 33 33 1.00e+00 60 F 0.000000 1.497133 0.000000 2.214194 1.085866 0.000000 2.205774 1.082295 1.828740 0.000000 1.491004 2.264682 2.599818 3.245355 0.000000 2.215645 2.599280 2.463366 3.677703 1.085824 0.000000 2.196719 3.246483 3.678208 4.135096 1.082272 1.827244 0.000000 1.528247 1.488637 2.227711 2.203698 1.492908 2.224487 2.213706 0.000000 1.459184 2.665282 3.540421 2.902161 2.606813 3.500077 2.801634 2.554183 0.000000 2.359095 3.741141 4.562843 4.073150 3.016910 3.944457 2.764258 3.306919 1.198694 0.000000 2.320221 2.899739 3.837454 2.613313 3.703780 4.534122 4.063740 3.198046 1.356800 2.258863 0.000000 2.661634 2.651715 3.523146 2.883957 2.681789 3.539684 2.941699 1.468927 3.052388 3.603796 3.454121 0.000000 3.593559 3.116980 3.969947 2.888323 3.909554 4.662542 4.309013 2.479974 3.881136 4.591033 3.804254 1.393530 0.000000 3.419885 3.859225 4.713445 4.176555 3.147974 4.090472 2.897440 2.495838 3.462344 3.548288 4.079306 1.394737 2.397862 0.000000 4.808572 4.478278 5.353601 4.158926 5.090658 5.910212 5.298412 3.755654 4.821227 5.342550 4.634776 2.415242 1.385432 2.769685 0.000000 3.692516 2.804712 3.522797 2.345561 4.177035 4.770393 4.800714 2.685106 4.161721 5.073241 3.891170 2.144944 1.081506 3.380016 2.138439 0.000000 4.678283 5.020978 5.923861 5.135316 4.530761 5.468997 4.230109 3.764142 4.489085 4.477019 4.860787 2.413494 2.766491 1.384387 2.395610 3.847954 0.000000 3.385416 4.139425 4.898078 4.663421 2.810668 3.728073 2.219704 2.717605 3.431781 3.243467 4.350594 2.150260 3.382292 1.080980 3.850579 4.280156 2.133967 0.000000 5.259428 5.278394 6.196910 5.134142 5.348118 6.252856 5.272288 4.262463 5.081515 5.296563 5.106868 2.795049 2.403039 2.404966 1.386144 3.380260 1.387340 3.379335 0.000000 5.632006 5.117364 5.939319 4.621809 6.024342 6.793156 6.316590 4.616387 5.639091 6.240771 5.247318 3.391229 2.138192 3.851503 1.081845 2.455824 3.378862 4.932417 2.144216 0.000000 5.431907 5.948987 6.838402 6.128156 5.165530 6.099120 4.661832 4.629252 5.124121 4.873260 5.597702 3.389411 3.848263 2.136047 3.378365 4.929732 1.081791 2.447926 2.144823 4.276451 0.000000 6.309441 6.333534 7.256329 6.126273 6.409230 7.319437 6.276393 5.343924 6.031974 6.168920 5.977392 3.876716 3.384315 3.385315 2.145513 4.273786 2.146234 4.270727 1.081671 2.474666 2.474632 0.000000 3.597627 4.225555 5.202134 3.824729 4.854301 5.774124 5.004533 4.325014 2.347093 2.692044 1.388434 4.203505 4.390061 4.533761 4.852369 4.622305 4.980628 4.849937 5.129656 5.375874 5.577392 5.815966 0.000000 4.596782 5.244368 6.113402 4.803531 5.921921 6.761435 6.071308 5.545060 3.327302 3.524486 2.384977 5.560510 5.722273 5.882086 6.159673 5.855099 6.306438 6.116878 6.437989 6.591033 6.830040 7.048459 1.380502 0.000000 4.230828 4.794979 5.858426 4.386503 5.248584 6.269808 5.251306 4.543058 3.058784 3.187417 2.392371 3.962919 3.998444 4.022573 4.080323 4.460481 4.101940 4.483820 4.130018 4.586178 4.615886 4.663632 1.383741 2.413741 0.000000 5.874333 6.524376 7.436894 6.029953 7.131406 8.027997 7.174394 6.706324 4.539154 4.538078 3.648751 6.509352 6.562283 6.662319 6.744628 6.774956 6.840235 6.930830 6.879290 7.080893 7.237842 7.307098 2.384264 1.387162 2.778896 0.000000 4.596831 5.226207 5.955409 4.831510 5.977801 6.690780 6.218814 5.747418 3.470621 3.762193 2.601112 6.022987 6.256994 6.469252 6.870191 6.265648 7.062036 6.626338 7.250060 7.312389 7.627790 7.938737 2.132475 1.081070 3.384915 2.158361 0.000000 5.591031 6.168698 7.227755 5.703625 6.582481 7.617392 6.494965 5.906481 4.343695 4.278629 3.651107 5.216329 5.136157 5.102189 4.929591 5.619566 4.892564 5.547353 4.800785 5.277235 5.210053 5.059576 2.383642 2.776990 1.384761 2.401288 3.857853 0.000000 3.930332 4.400415 5.486207 4.072975 4.740602 5.786157 4.722175 3.898063 3.006164 3.190639 2.616205 3.067766 3.090930 3.054000 3.095865 3.721574 3.056736 3.652836 3.078142 3.725488 3.663125 3.698013 2.139032 3.387388 1.082625 3.861368 4.265425 2.156318 0.000000 6.292414 6.918844 7.922714 6.412259 7.417184 8.404213 7.359408 6.861291 4.951644 4.852851 4.141251 6.368330 6.318567 6.335802 6.222316 6.677671 6.238243 6.689601 6.178397 6.511041 6.532852 6.434643 2.754111 2.404838 2.405613 1.386160 3.393220 1.387993 3.394704 0.000000 6.718092 7.371947 8.223752 6.869052 8.005595 8.853751 8.058252 7.655687 5.398790 5.368707 4.520387 7.544522 7.600833 7.716054 7.803315 7.758148 7.913880 7.942270 7.955226 8.102173 8.286428 8.360315 3.365022 2.139250 3.860628 1.081733 2.485740 3.383127 4.943077 2.144285 0.000000 6.273138 6.804948 7.884959 6.353374 7.119360 8.182476 6.956777 6.374996 5.104818 4.975322 4.524174 5.468937 5.296042 5.180620 4.810088 5.888479 4.681381 5.685645 4.475394 5.091891 4.867491 4.513297 3.364525 3.858757 2.135942 3.382911 4.939587 1.081770 2.480507 2.146030 4.278801 0.000000 7.362712 7.987868 8.996695 7.461076 8.456597 9.456413 8.351249 7.897287 6.011076 5.839651 5.222706 7.327395 7.223675 7.209847 6.987265 7.606534 6.971605 7.565394 6.853923 7.199930 7.167210 6.966139 3.835703 3.384553 3.384642 2.143065 4.289455 2.144739 4.289587 1.081592 2.471109 2.473098 0.000000 0.5728787 0.3325740 0.2485340 1 -806.657655556 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 4.75D-14 1.00D-09 XBig12= 1.09D+02 3.87D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.75D-14 1.00D-09 XBig12= 1.43D+01 5.35D-01. 99 vectors produced by pass 2 Test12= 4.75D-14 1.00D-09 XBig12= 3.62D-01 8.43D-02. 99 vectors produced by pass 3 Test12= 4.75D-14 1.00D-09 XBig12= 4.15D-03 6.53D-03. 99 vectors produced by pass 4 Test12= 4.75D-14 1.00D-09 XBig12= 4.63D-05 7.22D-04. 99 vectors produced by pass 5 Test12= 4.75D-14 1.00D-09 XBig12= 3.77D-07 5.70D-05. 99 vectors produced by pass 6 Test12= 4.75D-14 1.00D-09 XBig12= 2.65D-09 4.26D-06. 56 vectors produced by pass 7 Test12= 4.75D-14 1.00D-09 XBig12= 1.84D-11 3.45D-07. 4 vectors produced by pass 8 Test12= 4.75D-14 1.00D-09 XBig12= 1.21D-13 2.98D-08. 3 vectors produced by pass 9 Test12= 4.75D-14 1.00D-09 XBig12= 2.27D-14 1.62D-08. 3 vectors produced by pass 10 Test12= 4.75D-14 1.00D-09 XBig12= 8.48D-16 2.65D-09. 3 vectors produced by pass 11 Test12= 4.75D-14 1.00D-09 XBig12= 1.53D-15 3.88D-09. 2 vectors produced by pass 12 Test12= 4.75D-14 1.00D-09 XBig12= 7.57D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 764 with 102 vectors. Isotropic polarizability for W= 0.000000 187.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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4.30671 4.31702 4.32903 4.33520 4.33928 4.34543 4.35416 4.35825 4.36633 4.37386 4.37866 4.38651 4.38798 4.39327 4.40459 4.41118 4.41608 4.42557 4.43369 4.44849 4.45310 4.46609 4.47381 4.49424 4.49939 4.51275 4.54470 4.56266 4.57329 4.58616 4.60584 4.61676 4.63709 4.64810 4.65777 4.67405 4.70046 4.70618 4.72331 4.73040 4.74172 4.75183 4.76409 4.76776 4.77902 4.78413 4.79399 4.80494 4.80766 4.82497 4.83297 4.84224 4.85232 4.86770 4.87163 4.87557 4.89166 4.90893 4.92319 4.93258 4.94899 4.95306 4.96060 4.97907 4.98697 5.00459 5.02377 5.05576 5.06037 5.06627 5.08265 5.08514 5.09495 5.10977 5.12041 5.13698 5.15232 5.18022 5.20062 5.21050 5.21992 5.24258 5.26447 5.27980 5.28336 5.29672 5.30691 5.31513 5.31861 5.33195 5.34223 5.36320 5.36621 5.41118 5.42834 5.43538 5.44744 5.45037 5.45863 5.47498 5.48406 5.51298 5.52821 5.53848 5.54690 5.56009 5.57377 5.59558 5.60694 5.62538 5.63560 5.67104 5.67696 5.69569 5.72942 5.76029 5.79222 5.79981 5.83781 5.86615 5.87598 5.91631 5.92921 5.94781 5.96054 6.04843 6.10789 6.16537 6.18586 6.21414 6.25493 6.28977 6.31419 6.34871 6.45679 6.50815 6.51798 6.62362 6.68430 6.80517 6.81579 6.87617 6.93309 6.97006 7.02338 7.15748 7.24430 7.28891 7.45789 7.57042 22.68510 22.91368 22.98134 23.21981 23.23857 23.27711 23.32916 23.35443 23.36146 23.41781 23.43701 23.46927 23.47639 23.65305 23.71232 24.19777 24.26063 44.13586 44.63860 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 C C H H C H H C C O O C C C C H C H C H H H C C C C H C H C H H H 0.002200 -0.036690 0.066979 0.083050 -0.046229 0.065448 0.084787 0.089759 0.248531 -0.334529 -0.306566 -0.012700 -0.187233 -0.176884 -0.106574 0.106455 -0.109001 0.110918 -0.130652 0.118970 0.120706 0.121271 0.210769 -0.125967 -0.014778 -0.129828 0.113790 -0.185460 0.094652 -0.087408 0.118148 0.115163 0.118904 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 5 8 9 10 11 12 13 14 15 17 19 23 24 25 26 28 30 C C C C C O O C C C C C C C C C C C C 0.002200 0.113339 0.104006 0.089759 0.248531 -0.334529 -0.306566 -0.012700 -0.080778 -0.065966 0.012395 0.011705 -0.009381 0.210769 -0.012176 0.079874 -0.011681 -0.070297 0.031496 -0.00000 167.099 5.368 197.044 -20.776 14.538 199.808 209.642 -2.215 207.958 -12.605 10.839 240.805 -10.1721 -0.4942 -0.0004 -0.0004 0.0003 3.5369 24.2147 38.5120 52.2901 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1955 38.5100 52.2710 59.8992 72.5520 96.3233 154.6919 191.6353 212.4262 271.5899 320.1639 369.3982 397.3796 419.7680 428.7665 431.1697 461.8198 472.5898 517.6959 559.6698 569.7114 614.4985 636.4059 637.9051 711.4279 719.1944 723.9117 765.1852 780.0011 800.2979 820.1654 843.6055 861.7836 863.7340 872.0395 903.9585 932.9979 952.3561 969.0066 1007.5284 1012.0354 1016.6308 1025.3405 1027.8488 1031.1829 1031.9638 1058.0587 1063.0982 1073.7520 1100.6420 1106.2385 1111.0897 1128.4871 1138.0842 1154.9922 1179.5288 1187.3628 1191.0598 1200.3662 1223.4490 1254.3813 1287.3000 1330.1070 1334.9855 1357.8361 1370.2372 1385.5333 1451.0587 1493.2545 1500.2770 1505.4408 1535.1410 1546.0561 1569.8135 1653.5837 1672.5485 1676.5039 1681.8642 1824.4109 3114.7887 3118.6567 3196.6961 3197.3638 3204.9077 3206.5210 3214.1529 3215.2423 3220.5112 3222.4570 3222.7709 3224.8361 3228.8850 3229.1504 3.7891 5.5634 3.9557 6.0103 6.8198 6.4976 5.2069 4.9838 3.3791 5.2371 4.6622 3.9794 3.5996 2.8722 3.0104 5.6638 3.9889 3.3146 3.2742 3.7719 3.9131 5.5351 6.4722 6.3997 3.9364 1.8960 1.9435 2.4886 2.5477 4.7160 3.1416 4.6001 2.5450 1.3585 1.2631 2.0243 1.7796 1.4658 2.0195 1.3618 1.3904 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