Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCE)-UwB97x-D/def2-SVP ES64L-G16RevA.03 21-May-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 43 43 (5D, 7F) def2SVP UwB97XD def2SVP FTS # opt=(readfc,ts,noeigen,gdiis,maxstep=10,recalc=30,modredundant) freq=noraman uwB97xd/def2svp scrf=(solvent=DiChloroEthane,smd) nosymm guess=(mix,always) 318.2628999999998 0 1 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;25;29;30;31;32;34;36;40;42;1;4;10;12;14;15;16;22;24;26;27;28;33;35;37;38;39;41;43/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.313,-1.1238,-.2525;.9051,-1.2989,-1.4306;1.3171,-.8581,.6639;1.174,-.4103,1.7758;3.6759,-3.6914,.1713;4.8084,-4.3972,-.2872;5.9596,-4.52,.522;4.7998,-4.9641,-1.5795;7.0688,-5.2031,.0447;5.9674,-4.0687,1.516;5.9252,-5.6317,-2.0493;3.9092,-4.8663,-2.203;7.0565,-5.7553,-1.2407;7.9568,-5.3,.6729;5.9195,-6.0619,-3.0529;7.9364,-6.2845,-1.6132;2.6701,-1.2205,-.0094;3.9505,-.681,.5296;4.8667,-.0395,-.3142;4.2457,-.7854,1.8971;6.0541,.4831,.1967;4.6434,.0655,-1.3778;5.4298,-.2586,2.4064;3.5396,-1.2835,2.5633;6.3386,.3756,1.5576;6.7579,.9816,-.4738;5.6457,-.3457,3.4737;7.2683,.7868,1.958;.0988,-1.5448,-2.643;.6925,-1.6405,-3.9101;-1.2919,-1.6929,-2.5285;-.0891,-1.8821,-5.0375;1.7715,-1.5203,-4.0244;-2.0703,-1.9397,-3.6553;-1.7474,-1.6136,-1.54;-1.4707,-2.0345,-4.9127;.3834,-1.9522,-6.0198;-3.1515,-2.0575,-3.5535;-2.0816,-2.2267,-5.7979;2.6677,-3.0235,.4998;1.7249,-3.1478,1.026;2.326,-1.2904,-1.3748;3.0077,-1.4644,-2.205; /home/gilberto/opt/g16/g16 Output=/home/gilberto/projects/G12/C/concerted_2plus2/3rd_order_saddle_point/ts4_uwb97xd_opt-ts_guess-mix-always_c3.log nprocshared=44 mem=120GB oldchk=0.chk # opt=(readfc,ts,noeigen,gdiis,maxstep=10,recalc=30,modredundant) freq 1/5=1,8=10,10=3,11=1,18=120,19=11,26=3,38=1,71=30/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=10,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5,53=10/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3,71=30/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=2,72=10,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5,53=10/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=10,11=1,18=20,19=11,26=3,71=30/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 SMD(DCE)-UwB97x-D/def2-SVP Add virtual bond connecting atoms C40 and C17 Dist= 3.54D+00. 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3.14025 0.00007 -0.00139 3.14016 3.13900 -0.00263 0.00069 -3.14086 3.14087 -0.00068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000749 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.957046e-10 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 17 18 18 19 19 20 20 21 21 23 23 25 29 29 30 30 31 31 32 32 34 34 36 40 42 2 3 29 42 4 17 6 40 7 8 9 10 11 12 13 14 13 15 16 18 40 42 19 20 21 22 23 24 25 26 25 27 28 30 31 32 33 34 35 36 37 36 38 39 41 43 1.3221 1.3911 1.4735 1.4338 1.207 1.5551 1.4093 1.2545 1.4133 1.4141 1.3887 1.0916 1.3882 1.0918 1.3978 1.092 1.3982 1.0921 1.0923 1.4931 1.9155 1.4105 1.4015 1.4022 1.3935 1.0916 1.3935 1.0896 1.3943 1.0924 1.3947 1.0926 1.0924 1.4031 1.4038 1.3927 1.0916 1.3908 1.0913 1.3954 1.0921 1.3967 1.0923 1.0926 1.09 1.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 1 1 29 1 1 4 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 3 3 3 18 18 40 17 17 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 2 2 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 5 5 17 2 2 17 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 42 42 42 3 29 42 42 4 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 40 42 40 42 42 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 17 41 41 17 43 43 106.9288 121.0536 113.8942 125.0504 124.8715 108.4451 126.6739 120.3905 120.2219 119.3533 119.9408 119.3768 120.6757 120.0116 119.3231 120.6634 120.2726 119.696 120.0314 120.2005 119.7353 120.0626 120.2125 119.8929 119.8944 123.2054 93.8864 102.1568 105.4807 123.5315 102.7319 119.9388 121.3609 118.5983 120.7918 120.2029 118.9984 120.5175 119.2673 120.2139 120.1986 119.6108 120.1902 120.4471 119.4767 120.0731 119.4425 120.2451 120.3123 121.3456 119.4643 119.1899 120.2971 120.4043 119.2972 120.3938 118.7458 120.8603 120.0903 119.7732 120.1364 120.0343 119.8611 120.1045 119.9944 119.9782 120.0274 115.2329 139.3471 105.4192 107.1481 125.9247 126.8566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 6 5 40 19 -1 165.0384 -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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3 3 2 2 1 1 42 42 1 1 29 29 1 1 1 4 4 4 7 7 8 8 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 3 3 40 40 42 42 3 3 18 18 42 42 3 3 18 18 40 40 17 17 20 20 17 17 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 2 2 31 31 2 2 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 2 2 3 3 29 29 29 29 42 42 42 42 17 17 17 17 17 17 40 40 40 40 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 18 18 40 40 40 40 40 40 42 42 42 42 42 42 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 29 42 4 17 30 31 30 31 17 43 17 43 18 40 42 18 40 42 17 41 17 41 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 20 19 20 19 20 5 41 5 41 5 41 2 43 2 43 2 43 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 -177.5469 2.9205 171.7525 -9.3062 -173.8455 5.9705 5.6325 -174.5515 5.3159 -177.5765 -174.195 2.9126 156.866 -91.7755 12.1464 -24.2171 87.1415 -168.9366 85.5327 -96.503 -84.1771 93.7872 -176.8289 2.2354 1.0464 -179.8893 177.3939 -2.1164 -0.485 -179.9953 -0.7968 179.1968 -179.8488 0.1448 -0.3271 -179.8586 179.1766 -0.3549 -0.0209 -179.86 179.9856 0.1464 0.588 -179.5729 -179.8821 -0.043 -160.1097 23.6138 94.5036 -81.7729 -22.7466 160.977 -140.8969 39.3622 -14.8545 165.4045 115.7034 -64.0375 -9.9887 172.9386 -154.5559 28.3714 86.8892 -90.1835 -176.1516 2.8815 0.2272 179.2603 176.6569 -2.941 0.3319 -179.266 -0.3964 179.3868 -179.441 0.3422 -0.7273 179.9141 178.8668 -0.4918 0.004 179.8746 -179.7779 0.0927 0.5545 -179.316 179.9093 0.0388 179.8282 0.2556 0.0117 -179.5609 -179.8718 0.2292 -0.0518 -179.9508 0.0538 -179.8776 179.6311 -0.3003 0.0264 -179.8928 179.9232 0.0041 -0.0796 179.9182 179.8516 -0.1507 0.0395 -179.9583 179.9585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 318.2628999999998 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;25;29;30;31;32;34;36;40;42;1;4;10;12;14;15;16;22;24;26;27;28;33;35;37;38;39;41;43/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.313,-1.1238,-.2525;.9051,-1.2989,-1.4306;1.3171,-.8581,.6639;1.1739,-.4103,1.7758;3.6759,-3.6914,.1713;4.8084,-4.3972,-.2872;5.9596,-4.52,.522;4.7998,-4.9641,-1.5795;7.0688,-5.2031,.0447;5.9674,-4.0687,1.516;5.9252,-5.6317,-2.0493;3.9092,-4.8663,-2.203;7.0565,-5.7553,-1.2406;7.9568,-5.3,.6729;5.9195,-6.0619,-3.0529;7.9364,-6.2845,-1.6132;2.6701,-1.2205,-.0094;3.9505,-.681,.5296;4.8667,-.0395,-.3142;4.2457,-.7854,1.8971;6.0541,.4831,.1967;4.6434,.0655,-1.3778;5.4298,-.2586,2.4064;3.5396,-1.2836,2.5633;6.3386,.3756,1.5576;6.7579,.9816,-.4738;5.6457,-.3457,3.4737;7.2683,.7868,1.958;.0988,-1.5448,-2.643;.6925,-1.6405,-3.9101;-1.2919,-1.6929,-2.5285;-.0891,-1.882,-5.0375;1.7715,-1.5203,-4.0244;-2.0703,-1.9397,-3.6553;-1.7474,-1.6136,-1.54;-1.4707,-2.0345,-4.9127;.3834,-1.9522,-6.0198;-3.1515,-2.0575,-3.5535;-2.0816,-2.2267,-5.7979;2.6676,-3.0235,.4998;1.7249,-3.1478,1.026;2.326,-1.2904,-1.3748;3.0077,-1.4644,-2.205; 0.000000 1.330066 0.000000 1.385091 2.179678 0.000000 2.316109 3.338149 1.207251 0.000000 4.252202 3.995955 3.719431 4.427170 0.000000 5.561036 5.113015 5.061541 5.775893 1.411040 0.000000 6.634594 6.303672 5.914588 6.431487 2.454553 1.412480 0.000000 6.053104 5.350210 5.832760 6.718771 2.438877 1.411146 2.441002 0.000000 7.897413 7.443825 7.234909 7.792061 3.716557 2.422563 1.387309 2.800620 0.000000 6.616065 6.479334 5.714851 6.035612 2.683591 2.168610 1.091710 3.427409 2.159730 0.000000 7.419277 6.660110 7.168163 8.029211 3.708752 2.424011 2.801498 1.390264 2.424143 3.893069 0.000000 5.544694 4.727364 5.568106 6.570286 2.659326 2.167643 3.427729 1.091524 3.892094 4.324717 2.161811 0.000000 8.240209 7.598350 7.781371 8.501274 4.204923 2.794103 2.415753 2.415227 1.399032 3.410236 1.396067 3.409025 0.000000 8.759223 8.376159 7.988480 8.433993 4.600550 3.413054 2.149391 3.892614 1.092012 2.486868 3.412856 4.984100 2.163192 0.000000 7.978716 7.103695 7.878840 8.819153 4.587872 3.413892 3.893440 2.151727 3.413767 4.984992 1.091966 2.488591 2.161243 4.314208 0.000000 9.305937 8.621446 8.856979 9.577178 5.297217 3.886425 3.402961 3.403378 2.161239 4.310280 2.159050 4.310151 1.092324 2.489113 2.488028 0.000000 2.371521 2.267463 1.554083 2.466134 2.673874 3.839404 4.689325 4.584254 5.933988 4.616425 5.849373 4.431627 6.428088 6.712434 6.577291 7.479996 0.000000 3.746864 3.674120 2.642782 3.055438 3.044066 3.900426 4.332926 4.849178 5.514323 4.064158 5.921075 4.998572 6.207156 6.116024 6.757605 7.202639 1.490336 0.000000 4.681371 4.304331 3.771788 4.259349 3.871735 4.358194 4.687067 5.085035 5.625016 4.560253 5.950109 5.270958 6.190611 6.180298 6.699139 7.078905 2.512546 1.401040 0.000000 4.494597 4.743156 3.178525 3.096972 3.427562 4.258317 4.333094 5.464015 5.560302 3.726894 6.471566 5.794662 6.515023 5.970970 7.426018 7.495570 2.511307 1.402875 2.414882 0.000000 5.978605 5.686515 4.945352 5.206548 4.804463 5.059923 5.014507 5.865130 5.777957 4.739922 6.515442 6.242995 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12.127553 12.447511 3.892711 3.405280 3.404398 2.159685 4.299341 2.161415 4.313849 1.092574 2.489585 2.491282 0.000000 3.172682 3.190099 2.547784 3.192646 1.254488 2.641075 3.577243 3.549735 4.889985 3.564642 4.871122 3.514000 5.421439 5.710989 5.682167 6.510524 1.915467 2.724899 3.541947 3.418177 4.666248 3.681112 4.576411 3.450204 5.102586 5.466595 5.331225 6.124602 4.398228 4.995379 5.350544 6.293543 4.702957 6.577710 5.329309 6.984533 6.937447 7.394309 8.032829 0.000000 2.734651 2.902091 2.515881 3.185371 2.199217 3.606174 4.507225 4.470386 5.849390 4.379349 5.821190 4.310524 6.404739 6.638736 6.594261 7.496974 2.442803 3.588961 4.485835 4.248807 5.683876 4.525519 5.501743 4.079467 6.120146 6.483333 6.198194 7.158679 3.944268 4.684514 4.697347 5.885393 4.609800 5.894819 4.609807 6.407764 6.616710 6.633601 7.434203 1.089979 0.000000 2.310742 1.433829 2.309019 3.475484 3.486890 4.498844 5.520168 4.895955 6.627319 5.643903 6.125633 4.506641 6.890335 7.481742 6.677941 7.895295 1.410450 2.558381 3.009074 3.806492 4.398030 2.688042 4.974983 4.101078 5.221195 5.041651 5.925181 6.291066 2.579457 3.029119 3.827855 4.420874 2.701559 5.000428 4.104016 5.240927 5.068700 5.952936 6.311910 2.617102 2.839358 0.000000 3.340732 2.251019 3.377146 4.515920 3.839808 4.627784 5.763110 4.704325 6.724956 6.076516 5.855154 4.154832 6.767269 7.648017 6.246879 7.716134 2.238507 2.955884 2.881797 4.334321 4.215725 2.188401 5.312512 4.838303 5.272533 4.641369 6.344396 6.282893 2.936522 2.861805 4.315435 4.198451 2.172997 5.295129 4.807070 5.249315 4.633622 6.328057 6.260406 3.229823 3.576079 1.087195 0.000000 0.4389826 0.1113491 0.1036479 0.5469 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 378.895 -45.189 244.133 19.590 23.607 352.283 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 N C C O C C C C C H C H C H H H C C C C C H C H C H H H C C C C H C H C H H H C H C H 14 13 13 17 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 13 1 -0.04469 0.02342 -0.00000 -0.03121 0.09433 -0.04425 0.02967 0.03056 -0.02104 -0.00214 -0.02109 -0.00218 0.02784 0.00105 0.00105 -0.00224 0.10579 -0.01475 0.00586 0.00241 -0.00069 -0.00011 -0.00116 -0.00019 0.00113 0.00004 0.00006 -0.00010 0.00017 -0.00058 0.00044 0.00068 0.00003 0.00028 0.00002 -0.00080 -0.00003 0.00001 0.00008 -0.08713 0.01089 -0.07361 0.00572 -7.22047 13.16536 -0.00113 9.45860 53.02487 -24.87191 16.68001 17.17873 -11.82527 -4.77751 -11.85364 -4.86146 15.64781 2.35506 2.35559 -5.00437 59.46224 -8.29350 3.29418 1.35543 -0.38577 -0.25588 -0.65245 -0.42667 0.63791 0.08414 0.14125 -0.23147 0.09603 -0.32676 0.24694 0.38292 0.06045 0.15834 0.05384 -0.44965 -0.06488 0.02611 0.16967 -48.97465 24.33537 -41.37540 12.77301 -2.57644 4.69773 -0.00040 3.37506 18.92059 -8.87492 5.95184 6.12980 -4.21955 -1.70474 -4.22967 -1.73469 5.58353 0.84034 0.84053 -1.78568 21.21761 -2.95933 1.17545 0.48365 -0.13765 -0.09131 -0.23281 -0.15225 0.22762 0.03002 0.05040 -0.08259 0.03427 -0.11659 0.08811 0.13664 0.02157 0.05650 0.01921 -0.16045 -0.02315 0.00932 0.06054 -17.47537 8.68347 -14.76377 4.55773 -2.40849 4.39149 -0.00038 3.15505 17.68719 -8.29638 5.56385 5.73021 -3.94448 -1.59361 -3.95395 -1.62161 5.21955 0.78556 0.78574 -1.66928 19.83447 -2.76641 1.09882 0.45212 -0.12868 -0.08535 -0.21763 -0.14232 0.21278 0.02807 0.04711 -0.07721 0.03203 -0.10899 0.08237 0.12773 0.02016 0.05282 0.01796 -0.14999 -0.02164 0.00871 0.05660 -16.33618 8.11741 -13.80135 4.26062 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 0.158438 -0.012437 -0.011983 0.133418 -0.186942 0.033080 -0.041636 -0.048254 0.022352 -0.005888 0.026931 0.002674 -0.047390 -0.000776 0.003722 0.004873 -0.088288 -0.006442 0.001679 -0.004822 -0.000320 -0.005317 -0.000154 -0.001721 -0.002268 -0.000655 -0.000428 0.000004 -0.001333 0.003828 0.000407 -0.000887 0.002031 -0.000228 -0.001884 0.002655 0.000277 -0.000325 0.000258 0.100890 -0.003063 0.217321 -0.000411 -0.325736 0.013579 0.028294 -0.201592 0.248939 -0.059531 0.084062 0.095621 -0.044458 -0.001568 -0.047006 -0.004705 0.096579 -0.000366 -0.001542 0.002056 0.161772 0.002626 0.005717 0.006599 -0.001294 0.002497 -0.001326 0.001210 0.005932 0.000636 0.000519 0.000507 0.000213 -0.004787 -0.000465 0.002852 0.002258 0.000399 0.001236 -0.004993 0.000387 0.000330 0.000188 -0.080826 0.002918 -0.433922 0.001559 0.167298 -0.001142 -0.016311 0.068174 -0.061997 0.026452 -0.042425 -0.047368 0.022107 0.007456 0.020075 0.002031 -0.049189 0.001142 -0.002180 -0.006928 -0.073484 0.003816 -0.007396 -0.001777 0.001614 0.002820 0.001481 0.000511 -0.003664 0.000019 -0.000092 -0.000511 0.001120 0.000959 0.000058 -0.001965 -0.004289 -0.000171 0.000648 0.002338 -0.000664 -0.000004 -0.000447 -0.020064 0.000146 0.216601 -0.001148 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 0.124630 0.006873 -0.014273 -0.099001 0.242214 -0.051343 0.071042 0.069660 -0.036236 0.002616 -0.036091 0.002469 0.071304 -0.001578 -0.001922 -0.005365 -0.006908 0.001198 -0.006808 -0.003813 0.003139 -0.002159 0.002522 -0.000198 -0.003730 0.000046 0.000299 0.000324 -0.000623 0.000221 -0.001483 -0.000603 -0.000404 -0.000208 -0.001033 0.000972 -0.000171 -0.000224 -0.000148 -0.042254 0.000422 -0.039497 0.002452 -0.024278 0.004851 0.007185 0.050445 -0.093090 0.020991 -0.031758 -0.028420 0.012302 0.001485 0.014471 0.008012 -0.034250 -0.002590 0.000696 -0.007617 -0.002883 -0.005183 -0.002721 -0.002738 0.000377 -0.001357 0.000073 -0.002019 -0.001136 -0.000017 -0.000246 0.000142 -0.002777 -0.001886 -0.001410 -0.000644 -0.000467 -0.000545 -0.001385 -0.000642 -0.000293 -0.000213 -0.000554 -0.038167 0.003688 0.008406 0.031417 0.099066 -0.008388 -0.004850 0.185311 -0.294137 0.054133 -0.071900 -0.067371 0.037829 0.004320 0.035174 -0.001661 -0.075416 0.002511 -0.000413 0.000347 -0.073719 -0.001349 -0.000714 0.006783 -0.000865 -0.000610 -0.000040 0.001296 0.002399 -0.000063 0.000529 0.000393 -0.000043 -0.000354 0.000766 -0.000766 -0.001280 -0.000128 -0.000693 0.000496 -0.000337 -0.000135 -0.000250 0.074475 0.004090 0.089626 -0.003696 -0.2315 0.9551 -0.1848 0.0725 0.2064 0.9758 0.9701 0.2125 -0.117 -0.3751 0.1864 0.1887 -14.467 7.191 7.276 -5.162 2.566 2.596 -4.826 2.399 2.427 1 N 14 0.8565 -0.3044 -0.4167 0.494 0.25 0.8328 0.1493 0.9191 -0.3645 -0.0172 -8.0E-4 0.018 -2.313 -0.105 2.418 -0.825 -0.037 0.863 -0.772 -0.035 0.807 2 C 13 -0.6785 -0.1221 0.7244 0.6639 0.3201 0.6758 -0.3144 0.9395 -0.1361 -0.0222 -0.0116 0.0338 -2.982 -1.55 4.532 -1.064 -0.553 1.617 -0.995 -0.517 1.512 3 C 13 0.2366 0.8659 -0.4407 0.9713 -0.2216 0.0861 0.0231 0.4485 0.8935 -0.323 0.1605 0.1625 23.369 -11.611 -11.758 8.339 -4.143 -4.196 7.795 -3.873 -3.922 4 O 17 0.797 -0.5148 -0.3159 0.4982 0.2648 0.8256 0.3414 0.8154 -0.4675 -0.3065 -0.2125 0.519 -41.13 -28.515 69.645 -14.676 -10.175 24.851 -13.72 -9.512 23.231 5 C 13 0.3666 0.8412 -0.3974 0.5328 0.1604 0.8309 0.7627 -0.5164 -0.3894 -0.1075 0.0504 0.0571 -14.423 6.758 7.665 -5.147 2.411 2.735 -4.811 2.254 2.557 6 C 13 -0.1864 0.4726 0.8613 0.9065 -0.2554 0.3363 0.3789 0.8435 -0.3808 -0.075 -0.0734 0.1484 -10.065 -9.854 19.918 -3.591 -3.516 7.107 -3.357 -3.287 6.644 7 C 13 0.9088 -0.2315 0.347 -0.2214 0.4373 0.8716 0.3535 0.869 -0.3461 -0.0769 -0.0739 0.1508 -10.313 -9.923 20.235 -3.68 -3.541 7.221 -3.44 -3.31 6.75 8 C 13 0.3606 0.8546 -0.3737 0.7489 -0.0265 0.6621 -0.556 0.5186 0.6496 -0.0763 0.0345 0.0418 -10.237 4.631 5.606 -3.653 1.652 2.0 -3.415 1.545 1.87 9 C 13 0.8912 -0.4515 0.043 0.4269 0.8031 -0.4157 0.1532 0.3888 0.9085 -0.0071 -0.0024 0.0096 -3.811 -1.288 5.098 -1.36 -0.46 1.819 -1.271 -0.43 1.701 10 H 1 0.3514 0.8618 -0.3659 0.12 0.3462 0.9305 0.9285 -0.3708 0.0182 -0.0767 0.035 0.0416 -10.287 4.7 5.586 -3.671 1.677 1.993 -3.431 1.568 1.863 11 C 13 -0.5433 0.6481 0.5337 0.4219 0.7603 -0.4939 0.7259 0.0432 0.6865 -0.0081 -0.0023 0.0104 -4.344 -1.204 5.548 -1.55 -0.429 1.98 -1.449 -0.401 1.851 12 H 1 0.4885 0.1655 0.8567 0.7958 -0.4872 -0.3597 0.3578 0.8575 -0.3697 -0.0833 -0.0756 0.1589 -11.177 -10.14 21.317 -3.988 -3.618 7.606 -3.728 -3.382 7.111 13 C 13 0.7358 -0.205 0.6455 0.473 0.8377 -0.273 -0.4847 0.5062 0.7133 -0.0026 -0.0021 0.0047 -1.392 -1.107 2.499 -0.497 -0.395 0.892 -0.464 -0.369 0.834 14 H 1 0.0967 0.5967 0.7966 0.3185 0.7397 -0.5928 0.943 -0.311 0.1185 -0.0024 -0.002 0.0044 -1.283 -1.088 2.371 -0.458 -0.388 0.846 -0.428 -0.363 0.791 15 H 1 0.4722 0.1708 0.8648 0.3557 0.8607 -0.3642 0.8065 -0.4796 -0.3456 -0.011 -3.0E-4 0.0113 -5.879 -0.165 6.043 -2.098 -0.059 2.156 -1.961 -0.055 2.016 16 H 1 0.4709 0.2531 0.8451 0.8819 -0.1117 -0.458 -0.0215 0.961 -0.2759 -0.0972 -0.0859 0.1831 -13.04 -11.529 24.569 -4.653 -4.114 8.767 -4.35 -3.846 8.195 17 C 13 0.9239 -0.0529 0.3788 -0.1024 0.92 0.3783 -0.3686 -0.3883 0.8446 -0.0086 0.0019 0.0067 -1.159 0.26 0.899 -0.413 0.093 0.321 -0.387 0.087 0.3 18 C 13 0.381 0.2239 0.8971 0.6985 0.566 -0.4379 -0.6058 0.7934 0.0592 -0.0087 -0.0021 0.0109 -1.171 -0.286 1.458 -0.418 -0.102 0.52 -0.391 -0.095 0.486 19 C 13 0.8316 -0.0448 0.5536 -0.4843 -0.5464 0.6833 -0.2719 0.8363 0.4761 -0.0064 -0.0053 0.0117 -0.864 -0.706 1.57 -0.308 -0.252 0.56 -0.288 -0.235 0.524 20 C 13 -0.6376 0.7544 0.1557 0.3663 0.1192 0.9228 0.6777 0.6455 -0.3524 -0.0041 0.0017 0.0025 -0.554 0.222 0.332 -0.198 0.079 0.118 -0.185 0.074 0.111 21 C 13 0.9544 0.2507 0.162 -0.291 0.6601 0.6925 -0.0667 0.7081 -0.703 -0.0061 0.0028 0.0033 -3.262 1.499 1.764 -1.164 0.535 0.629 -1.088 0.5 0.588 22 H 1 -0.622 0.7829 0.0159 -0.0577 -0.066 0.9962 0.7809 0.6187 0.0862 -0.0033 0.0015 0.0019 -0.447 0.198 0.249 -0.16 0.071 0.089 -0.149 0.066 0.083 23 C 13 0.8376 -0.125 0.5318 0.4258 0.7592 -0.4923 -0.3422 0.6388 0.6891 -0.003 3.0E-4 0.0027 -1.587 0.138 1.448 -0.566 0.049 0.517 -0.529 0.046 0.483 24 H 1 0.3515 -0.0901 0.9319 0.8662 0.4089 -0.2872 -0.3552 0.9081 0.2218 -0.0043 -0.0037 0.008 -0.58 -0.49 1.07 -0.207 -0.175 0.382 -0.194 -0.163 0.357 25 C 13 0.9992 -0.0342 0.022 -0.0185 0.1016 0.9947 0.0363 0.9942 -0.1009 -7.0E-4 0.0 6.0E-4 -0.35 0.007 0.344 -0.125 0.002 0.123 -0.117 0.002 0.115 26 H 1 0.7258 -0.3957 0.5627 -0.6781 -0.2739 0.6821 0.1158 0.8766 0.4671 -8.0E-4 -1.0E-4 8.0E-4 -0.417 -0.032 0.449 -0.149 -0.011 0.16 -0.139 -0.011 0.15 27 H 1 -0.0535 -0.3087 0.9497 0.9123 -0.4019 -0.0792 0.4061 0.8621 0.3031 -6.0E-4 -2.0E-4 8.0E-4 -0.345 -0.08 0.426 -0.123 -0.029 0.152 -0.115 -0.027 0.142 28 H 1 0.8316 0.1571 0.5326 -0.0703 0.9812 -0.1797 -0.5509 0.112 0.827 -0.0032 3.0E-4 0.003 -0.433 0.036 0.398 -0.155 0.013 0.142 -0.145 0.012 0.133 29 C 13 -0.0131 0.9983 0.0569 0.4468 -0.0451 0.8935 0.8946 0.0371 -0.4454 -0.0048 0.0 0.0048 -0.645 0.005 0.641 -0.23 0.002 0.229 -0.215 0.002 0.214 30 C 13 0.676 0.6935 0.2492 0.2557 -0.5379 0.8033 0.6911 -0.4793 -0.5409 -0.0016 -9.0E-4 0.0025 -0.219 -0.121 0.341 -0.078 -0.043 0.122 -0.073 -0.04 0.114 31 C 13 0.4357 0.1775 0.8824 0.8908 0.0556 -0.451 -0.1291 0.9826 -0.1339 -0.0024 -6.0E-4 0.003 -0.327 -0.08 0.407 -0.117 -0.029 0.145 -0.109 -0.027 0.136 32 C 13 0.0807 0.1882 0.9788 0.8817 0.4444 -0.1581 -0.4648 0.8758 -0.1301 -0.0046 0.0019 0.0027 -2.44 1.02 1.42 -0.871 0.364 0.507 -0.814 0.34 0.474 33 H 1 0.7172 0.197 0.6684 -0.5783 -0.367 0.7286 -0.3888 0.9091 0.1493 -8.0E-4 3.0E-4 5.0E-4 -0.106 0.044 0.063 -0.038 0.016 0.022 -0.036 0.015 0.021 34 C 13 0.8704 0.2871 0.4 -0.4887 0.405 0.7727 -0.0598 0.8681 -0.4928 -0.0029 0.0012 0.0017 -1.527 0.62 0.907 -0.545 0.221 0.324 -0.509 0.207 0.303 35 H 1 -0.1293 0.9887 -0.0765 0.568 0.137 0.8115 0.8128 0.0614 -0.5793 -0.0052 0.002 0.0032 -0.692 0.265 0.428 -0.247 0.094 0.153 -0.231 0.088 0.143 36 C 13 0.2794 0.2861 0.9166 0.8528 0.3646 -0.3738 -0.4411 0.8861 -0.1421 -9.0E-4 3.0E-4 5.0E-4 -0.458 0.177 0.281 -0.163 0.063 0.1 -0.153 0.059 0.094 37 H 1 0.8503 0.2956 0.4355 -0.471 0.0581 0.8802 -0.2349 0.9535 -0.1886 -5.0E-4 1.0E-4 4.0E-4 -0.273 0.054 0.22 -0.098 0.019 0.078 -0.091 0.018 0.073 38 H 1 0.4645 0.2735 0.8423 -0.1035 0.9614 -0.2551 0.8795 -0.0313 -0.4749 -8.0E-4 3.0E-4 6.0E-4 -0.445 0.144 0.3 -0.159 0.052 0.107 -0.148 0.048 0.1 39 H 1 0.0643 0.8403 -0.5383 0.4749 0.4486 0.7571 0.8777 -0.3043 -0.3702 -0.1318 1.0E-4 0.1316 -17.682 0.017 17.665 -6.309 0.006 6.303 -5.898 0.006 5.892 40 C 13 0.7469 0.2484 -0.6167 -0.607 0.6333 -0.4801 0.2713 0.7329 0.6238 -0.006 -6.0E-4 0.0066 -3.184 -0.313 3.498 -1.136 -0.112 1.248 -1.062 -0.104 1.167 41 H 1 0.0604 0.9891 -0.1341 0.9544 -0.0965 -0.2825 0.2923 0.1109 0.9499 -0.4485 0.2188 0.2297 -60.182 29.365 30.817 -21.474 10.478 10.996 -20.074 9.795 10.279 42 C 13 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 7 6 6 8 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 1 6 1 -0.001751124 0.003829149 -0.003436528 -0.009955770 -0.001860488 0.001518522 0.000658936 0.002467956 -0.001973501 0.000503523 -0.002253410 -0.001993242 0.001006161 -0.014577385 0.002891191 -0.005303901 0.009020350 0.002216360 0.001651040 -0.000022449 0.001453478 0.001923331 -0.001164573 -0.003485701 0.000475147 0.000683981 -0.000486231 -0.000171983 -0.000273177 0.000148312 -0.002193340 -0.000262920 0.000117752 -0.000180043 0.000029433 -0.000106102 0.001395183 -0.000545758 0.000488912 0.000031380 -0.000002050 -0.000015657 -0.000011971 -0.000126253 -0.000024616 -0.000001509 -0.000039197 0.000033615 0.008089515 -0.009487542 0.010467488 0.000670814 0.005293909 -0.001857460 -0.001437284 -0.000529615 0.001064725 0.000588161 0.001224867 0.000102859 0.001039632 -0.000069199 0.000871102 0.000029675 0.000003202 -0.000159078 -0.000838088 -0.000608561 -0.000152429 0.000329326 0.000107139 0.000153729 0.000634135 0.000372569 -0.001010907 0.000117075 -0.000038721 -0.000000741 0.000002175 0.000009550 0.000077603 0.000025197 0.000021967 -0.000003090 0.000785802 0.000225545 0.000698072 0.000485805 -0.000055001 -0.000205082 -0.000487152 0.000024495 -0.000031981 0.000125197 0.000015231 -0.000069399 0.000015441 -0.000001709 -0.000086287 0.000012001 0.000100554 0.000453258 -0.000048891 0.000088265 -0.000127211 0.000292423 0.000046623 0.000086812 -0.000003342 0.000010491 0.000057628 0.000059850 -0.000004438 0.000016878 0.000017021 0.000014144 0.000027593 0.003749832 0.010872447 -0.003271220 -0.002360179 -0.005143563 -0.000721302 -0.000033708 0.002579906 -0.003780540 0.000064510 0.000024235 0.000052414 0.014577385 0.002820850 0.5234 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4553 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4556 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4770 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.6003 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.5868 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4526 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4154 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.5285 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.5170 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.5014 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4419 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4162 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4267 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4052 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.3796 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4218 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4485 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4666 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4636 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4652 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4688 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4700 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4902 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4571 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4846 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4753 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4720 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4704 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4704 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 6.35D-14 1.00D-09 XBig12= 5.26D+02 9.90D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 6.35D-14 1.00D-09 XBig12= 4.68D+01 1.11D+00. 129 vectors produced by pass 2 Test12= 6.35D-14 1.00D-09 XBig12= 2.17D+00 3.39D-01. 129 vectors produced by pass 3 Test12= 6.35D-14 1.00D-09 XBig12= 5.74D-02 2.49D-02. 129 vectors produced by pass 4 Test12= 6.35D-14 1.00D-09 XBig12= 8.45D-04 2.90D-03. 129 vectors produced by pass 5 Test12= 6.35D-14 1.00D-09 XBig12= 1.15D-05 2.86D-04. 129 vectors produced by pass 6 Test12= 6.35D-14 1.00D-09 XBig12= 1.16D-07 2.62D-05. 93 vectors produced by pass 7 Test12= 6.35D-14 1.00D-09 XBig12= 1.01D-09 1.92D-06. 28 vectors produced by pass 8 Test12= 6.35D-14 1.00D-09 XBig12= 8.85D-12 1.76D-07. 3 vectors produced by pass 9 Test12= 6.35D-14 1.00D-09 XBig12= 8.80D-14 2.34D-08. 2 vectors produced by pass 10 Test12= 6.35D-14 1.00D-09 XBig12= 9.85D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 1029 with 132 vectors. Isotropic polarizability for W= 0.000000 479.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4708 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4704 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4707 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.4709 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 24 -1053.55136773 0.4709 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 421.442 -57.967 211.064 35.779 -9.220 359.560 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 N C C O C C C C C H C H C H H H C C C C C H C H C H H H C C C C H C H C H H H C H C H 14 13 13 17 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 13 1 -0.04028 0.02407 -0.00342 -0.02992 0.09294 -0.03690 0.02671 0.02747 -0.01930 -0.00193 -0.01912 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7.37936 -14.09880 4.43073 -2.17075 4.51280 -0.64108 3.02460 17.42593 -6.91802 5.00829 5.15019 -3.61954 -1.44158 -3.58562 -1.45736 4.79302 0.71874 0.72323 -1.53004 18.91811 -2.76536 0.65645 0.55473 -0.39096 -0.17884 -0.44018 -0.20702 0.44729 0.07530 0.05733 -0.14085 -0.07762 -0.07373 0.13401 0.07980 -0.00269 0.01524 -0.00036 -0.09875 -0.01126 0.01160 0.03472 -12.16858 6.89831 -13.17973 4.14190 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 0.159707 -0.013696 -0.012219 0.130694 -0.207587 0.051992 -0.064232 -0.065698 0.035522 -0.004053 0.035125 -0.004988 -0.065736 0.002788 0.002413 0.010219 -0.087157 -0.003907 -0.008774 -0.008307 0.001982 -0.005613 0.002285 -0.002526 -0.005971 -0.000704 -0.000272 0.000365 -0.001488 0.002472 -0.001233 -0.000727 0.001728 -0.000138 -0.002210 0.001517 0.000179 -0.000434 0.000037 0.121546 -0.002665 0.209893 0.008556 -0.328631 0.023579 0.029120 -0.274030 0.385483 -0.095772 0.130340 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6141 -2.3937 -5.7413 8.3792 -89.7713 -144.0971 -125.1234 -22.8955 -1.5821 9.0102 29.8926 -24.4331 -5.4595 -22.8955 -1.5821 9.0102 -900.7387 974.4596 264.2306 -370.4464 131.2477 95.7594 -394.9240 275.0801 119.4462 11.5769 -12940.9645 -6585.6147 -3424.3159 2349.5477 -558.9786 3789.7370 -530.6868 -565.5044 -371.4282 -3229.4488 -2976.9608 -1669.5081 -108.0987 -300.2198 1136.2453 0 -1053.5513677 0.470859 0. 0.070336 8.992E-9 1.921E-6 22.224446,-18.1654321,-4.059014,-17.0222161,-1.1762545,6.6988593 C01 [X(C24H17N1O1)] 2.2087581 -0.941756 -2.2588202 0.|0.|0.|0.|0.|0. -0.000001242 -0.000003484 -0.000000216 -0.000000582 -0.000001698 -0.000000149 -0.000001188 -0.000003142 -0.000000185 -0.000003003 -0.000004651 0.000000618 0.000002234 -0.000001127 -0.000001308 0.000001144 0.000002184 -0.000001702 0.000001276 -0.000000434 -0.000001215 0.000001506 0.000001983 -0.000001334 0.000000617 0.000001442 -0.000000568 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AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;25;29;30;31;32;34;36;40;42;1;4;10;12;14;15;16;22;24;26;27;28;33;35;37;38;39;41;43/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1884,-1.4694,-.2699;.6123,-1.4308,-1.5216;1.3187,-1.4647,.5409;1.3056,-1.3513,1.7426;3.704,-4.0901,-.0733;5.0901,-4.3384,-.0172;5.7651,-4.3481,1.2245;5.8267,-4.5355,-1.2082;7.1415,-4.5283,1.2638;5.1966,-4.1979,2.1441;7.2006,-4.7259,-1.1514;5.3048,-4.5278,-2.1671;7.8616,-4.7169,.0806;7.6607,-4.522,2.2244;7.7653,-4.8754,-2.0741;8.9437,-4.8602,.1189;2.5716,-1.6556,-.3604;3.9417,-1.2182,.0406;4.9297,-1.0303,-.9355;4.2923,-1.062,1.3893;6.2347,-.6999,-.5753;4.6884,-1.1571,-1.9925;5.5952,-.7203,1.7467;3.5357,-1.2174,2.1578;6.5732,-.5434,.7682;6.9918,-.5678,-1.3516;5.8494,-.6016,2.8026;7.5964,-.2864,1.0515;-.3394,-1.3703,-2.6448;.0959,-1.4575,-3.9758;-1.7107,-1.2263,-2.3811;-.8232,-1.4014,-5.0207;1.1568,-1.577,-4.2034;-2.6262,-1.1697,-3.4265;-2.0412,-1.1583,-1.3432;-2.184,-1.2568,-4.7485;-.4751,-1.4722,-6.0535;-3.691,-1.0557,-3.2114;-2.9033,-1.2116,-5.5697;2.5709,-3.5627,-.1815;1.5217,-3.8563,-.2131;2.0397,-1.4644,-1.6526;2.5963,-1.4049,-2.5847; Gaussian 16 GINC-CAMPUS-003-205 GILBERTO SMD(DCE)-UwB97x-D/def2-SVP ES64L-G16RevA.03 UwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP 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 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2628999999998 AuxInfo=1/0/N:2;3;5;6;7;8;9;11;13;17;18;19;20;21;23;25;29;30;31;32;34;36;40;42;1;4;10;12;14;15;16;22;24;26;27;28;33;35;37;38;39;41;43/rA:43nN0C0C0O0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0H0C0H0C0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1884,-1.4694,-.2699;.6123,-1.4308,-1.5216;1.3187,-1.4647,.5409;1.3056,-1.3513,1.7426;3.704,-4.0901,-.0733;5.0901,-4.3384,-.0172;5.7651,-4.3481,1.2245;5.8267,-4.5355,-1.2082;7.1415,-4.5283,1.2638;5.1966,-4.1979,2.1441;7.2006,-4.7259,-1.1514;5.3048,-4.5278,-2.1671;7.8616,-4.7169,.0806;7.6607,-4.522,2.2244;7.7653,-4.8754,-2.0741;8.9437,-4.8602,.1189;2.5716,-1.6556,-.3604;3.9417,-1.2182,.0406;4.9297,-1.0303,-.9355;4.2923,-1.062,1.3893;6.2347,-.6999,-.5753;4.6884,-1.1571,-1.9925;5.5952,-.7203,1.7467;3.5357,-1.2174,2.1578;6.5732,-.5434,.7682;6.9918,-.5678,-1.3516;5.8494,-.6016,2.8026;7.5964,-.2864,1.0515;-.3394,-1.3703,-2.6448;.0959,-1.4575,-3.9758;-1.7107,-1.2263,-2.3811;-.8232,-1.4014,-5.0207;1.1568,-1.577,-4.2034;-2.6262,-1.1697,-3.4265;-2.0412,-1.1583,-1.3432;-2.184,-1.2568,-4.7485;-.4751,-1.4722,-6.0535;-3.691,-1.0557,-3.2114;-2.9033,-1.2116,-5.5697;2.5709,-3.5627,-.1815;1.5217,-3.8563,-.2131;2.0397,-1.4644,-1.6526;2.5963,-1.4049,-2.5847; SMD(DCE)-UwB97x-D/def2-SVP 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 17 18 18 19 19 20 20 21 21 23 23 25 29 29 30 30 31 31 32 32 34 34 36 40 42 2 3 29 42 4 17 6 40 7 8 9 10 11 12 13 14 13 15 16 18 40 42 19 20 21 22 23 24 25 26 25 27 28 30 31 32 33 34 35 36 37 36 38 39 41 43 1.3221 1.3911 1.4735 1.4338 1.207 1.5551 1.4093 1.2545 1.4133 1.4141 1.3887 1.0916 1.3882 1.0918 1.3978 1.092 1.3982 1.0921 1.0923 1.4931 1.9155 1.4105 1.4015 1.4022 1.3935 1.0916 1.3935 1.0896 1.3943 1.0924 1.3947 1.0926 1.0924 1.4031 1.4038 1.3927 1.0916 1.3908 1.0913 1.3954 1.0921 1.3967 1.0923 1.0926 1.09 1.0872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 1 1 29 1 1 4 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 3 3 3 18 18 40 17 17 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 2 2 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 5 5 17 2 2 17 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 42 42 42 3 29 42 42 4 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 40 42 40 42 42 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 17 41 41 17 43 43 106.9288 121.0536 113.8942 125.0504 124.8715 108.4451 126.6739 120.3905 120.2219 119.3533 119.9408 119.3768 120.6757 120.0116 119.3231 120.6634 120.2726 119.696 120.0314 120.2005 119.7353 120.0626 120.2125 119.8929 119.8944 123.2054 93.8864 102.1568 105.4807 123.5315 102.7319 119.9388 121.3609 118.5983 120.7918 120.2029 118.9984 120.5175 119.2673 120.2139 120.1986 119.6108 120.1902 120.4471 119.4767 120.0731 119.4425 120.2451 120.3123 121.3456 119.4643 119.1899 120.2971 120.4043 119.2972 120.3938 118.7458 120.8603 120.0903 119.7732 120.1364 120.0343 119.8611 120.1045 119.9944 119.9782 120.0274 115.2329 139.3471 105.4192 107.1481 125.9247 126.8566 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 6 6 5 5 40 40 19 19 -1 -2 165.0384 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.2267 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3 3 2 2 1 1 42 42 1 1 29 29 1 1 1 4 4 4 7 7 8 8 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 3 3 40 40 42 42 3 3 18 18 42 42 3 3 18 18 40 40 17 17 20 20 17 17 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 2 2 31 31 2 2 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 38 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 2 2 3 3 29 29 29 29 42 42 42 42 17 17 17 17 17 17 40 40 40 40 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 18 18 40 40 40 40 40 40 42 42 42 42 42 42 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 36 29 42 4 17 30 31 30 31 17 43 17 43 18 40 42 18 40 42 17 41 17 41 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 20 19 20 19 20 5 41 5 41 5 41 2 43 2 43 2 43 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 39 -177.5469 2.9205 171.7525 -9.3062 -173.8455 5.9705 5.6325 -174.5515 5.3159 -177.5765 -174.195 2.9126 156.866 -91.7755 12.1464 -24.2171 87.1415 -168.9366 85.5327 -96.503 -84.1771 93.7872 -176.8289 2.2354 1.0464 -179.8893 177.3939 -2.1164 -0.485 -179.9953 -0.7968 179.1968 -179.8488 0.1448 -0.3271 -179.8586 179.1766 -0.3549 -0.0209 -179.86 179.9856 0.1464 0.588 -179.5729 -179.8821 -0.043 -160.1097 23.6138 94.5036 -81.7729 -22.7466 160.977 -140.8969 39.3622 -14.8545 165.4045 115.7034 -64.0375 -9.9887 172.9386 -154.5559 28.3714 86.8892 -90.1835 -176.1516 2.8815 0.2272 179.2603 176.6569 -2.941 0.3319 -179.266 -0.3964 179.3868 -179.441 0.3422 -0.7273 179.9141 178.8668 -0.4918 0.004 179.8746 -179.7779 0.0927 0.5545 -179.316 179.9093 0.0388 179.8282 0.2556 0.0117 -179.5609 -179.8718 0.2292 -0.0518 -179.9508 0.0538 -179.8776 179.6311 -0.3003 0.0264 -179.8928 179.9232 0.0041 -0.0796 179.9182 179.8516 -0.1507 0.0395 -179.9583 179.9585 -0.0393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.07234 0.00237 0.00257 0.00486 0.00695 0.00796 0.00915 0.01604 0.01620 0.01727 0.01781 0.01821 0.01830 0.01845 0.01897 0.01909 0.02050 0.02215 0.02281 0.02375 0.02411 0.02426 0.02492 0.02508 0.02603 0.02634 0.02664 0.02771 0.02844 0.02869 0.02916 0.02972 0.03014 0.03023 0.03029 0.03055 0.03110 0.03317 0.04415 0.05320 0.05423 0.07420 0.07920 0.09249 0.10124 0.10626 0.10742 0.10747 0.11019 0.11071 0.11182 0.11366 0.11552 0.11653 0.11940 0.12157 0.12171 0.12235 0.12396 0.12426 0.12504 0.15272 0.16006 0.18261 0.18965 0.19201 0.19236 0.19262 0.19283 0.19311 0.19487 0.19933 0.20151 0.20520 0.21029 0.24766 0.25729 0.27480 0.29147 0.29491 0.30764 0.32211 0.34263 0.35087 0.35576 0.36021 0.36336 0.36421 0.36453 0.36480 0.36480 0.36548 0.36560 0.36631 0.36660 0.36668 0.36770 0.36862 0.36958 0.37027 0.37250 0.37978 0.38601 0.40007 0.40454 0.43115 0.43227 0.43268 0.43826 0.44535 0.44748 0.47270 0.48601 0.48739 0.48914 0.49000 0.49185 0.52435 0.52715 0.52786 0.53122 0.83349 0.89454 R21 A69 R22 A70 A68 1 0.82863 0.31302 -0.16924 -0.16161 -0.15145 R8 D16 D48 A27 D47 Angle between quadratic step and forces= 70.56 degrees. 1 2 0.00024944 0.00000002 0.00000001 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.49843 2.62883 2.78445 2.70954 2.28096 2.93875 2.66325 2.37064 2.67077 2.67231 2.62432 2.06275 2.62329 2.06316 2.64141 2.06361 2.64214 2.06375 2.06414 2.82154 3.61971 2.66536 2.64850 2.64974 2.63338 2.06277 2.63340 2.05912 2.63492 2.06440 2.63556 2.06471 2.06442 2.65139 2.65275 2.63189 2.06276 2.62831 2.06232 2.63683 2.06379 2.63936 2.06406 2.06467 2.05976 2.05450 1.86626 2.11278 1.98783 2.18254 2.17942 1.89272 2.21088 2.10121 2.09827 2.08311 2.09336 2.08352 2.10619 2.09460 2.08258 2.10597 2.09915 2.08909 2.09494 2.09789 2.08977 2.09549 2.09810 2.09253 2.09255 2.15034 1.63863 1.78297 1.84099 2.15603 1.79301 2.09333 2.11815 2.06993 2.10821 2.09794 2.07691 2.10343 2.08161 2.09813 2.09786 2.08760 2.09772 2.10220 2.08526 2.09567 2.08467 2.09867 2.09985 2.11788 2.08504 2.08026 2.09958 2.10145 2.08213 2.10127 2.07251 2.10941 2.09597 2.09044 2.09678 2.09499 2.09197 2.09622 2.09430 2.09402 2.09487 2.01119 2.43207 1.83991 1.87009 2.19780 2.21407 2.88046 3.16300 -3.09878 0.05097 2.99765 -0.16242 -3.03418 0.10421 0.09831 -3.04650 0.09278 -3.09930 -3.04028 0.05083 2.73783 -1.60178 0.21200 -0.42267 1.52091 -2.94850 1.49283 -1.68429 -1.46917 1.63690 -3.08625 0.03902 0.01826 -3.13966 3.09611 -0.03694 -0.00846 -3.14151 -0.01391 3.12757 -3.13895 0.00253 -0.00571 -3.13912 3.12722 -0.00619 -0.00036 -3.13915 3.14134 0.00256 0.01026 -3.13414 -3.13954 -0.00075 -2.79444 0.41214 1.64940 -1.42721 -0.39700 2.80958 -2.45911 0.68700 -0.25926 2.88685 2.01941 -1.11767 -0.17434 3.01835 -2.69751 0.49517 1.51650 -1.57400 -3.07442 0.05029 0.00397 3.12868 3.08325 -0.05133 0.00579 -3.12878 -0.00692 3.13089 -3.13184 0.00597 -0.01269 3.14009 3.12181 -0.00858 0.00007 3.13940 -3.13772 0.00162 0.00968 -3.12965 3.14001 0.00068 3.13859 0.00446 0.00020 -3.13393 -3.13936 0.00400 -0.00090 -3.14073 0.00094 -3.13946 3.13515 -0.00524 0.00046 -3.13972 3.14025 0.00007 -0.00139 3.14017 3.13900 -0.00263 0.00069 -3.14086 3.14087 -0.00069 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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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0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00003 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00005 0.00005 0.00001 0.00000 0.00001 -0.00000 0.00004 0.00004 0.00004 0.00004 -0.00000 0.00003 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00007 -0.00007 0.00002 -0.00004 -0.00003 -0.00001 -0.00000 0.00003 0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00015 -0.00016 -0.00013 -0.00013 -0.00015 -0.00015 0.00017 0.00013 0.00018 0.00014 0.00017 0.00014 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 2.49843 2.62883 2.78445 2.70954 2.28096 2.93875 2.66325 2.37064 2.67077 2.67231 2.62432 2.06275 2.62329 2.06316 2.64141 2.06361 2.64215 2.06375 2.06414 2.82154 3.61970 2.66537 2.64850 2.64974 2.63338 2.06277 2.63341 2.05912 2.63492 2.06440 2.63556 2.06471 2.06442 2.65139 2.65275 2.63189 2.06276 2.62831 2.06232 2.63683 2.06379 2.63936 2.06406 2.06467 2.05976 2.05450 1.86626 2.11278 1.98783 2.18254 2.17941 1.89272 2.21088 2.10120 2.09828 2.08311 2.09336 2.08351 2.10619 2.09460 2.08258 2.10597 2.09915 2.08909 2.09495 2.09790 2.08978 2.09549 2.09810 2.09253 2.09255 2.15036 1.63860 1.78297 1.84098 2.15602 1.79303 2.09331 2.11816 2.06993 2.10822 2.09793 2.07692 2.10343 2.08161 2.09813 2.09786 2.08760 2.09772 2.10220 2.08526 2.09567 2.08466 2.09867 2.09985 2.11788 2.08504 2.08026 2.09958 2.10145 2.08213 2.10127 2.07251 2.10941 2.09597 2.09044 2.09678 2.09499 2.09197 2.09622 2.09430 2.09402 2.09487 2.01121 2.43205 1.83991 1.87009 2.19779 2.21408 2.88052 3.16305 -3.09877 0.05098 2.99766 -0.16243 -3.03414 0.10424 0.09835 -3.04645 0.09278 -3.09927 -3.04029 0.05086 2.73783 -1.60180 0.21200 -0.42268 1.52088 -2.94851 1.49281 -1.68423 -1.46924 1.63691 -3.08628 0.03898 0.01825 -3.13966 3.09614 -0.03690 -0.00846 -3.14150 -0.01390 3.12758 -3.13895 0.00253 -0.00570 -3.13912 3.12722 -0.00619 -0.00036 -3.13915 3.14134 0.00255 0.01026 -3.13414 -3.13954 -0.00075 -2.79460 0.41198 1.64927 -1.42734 -0.39715 2.80943 -2.45895 0.68713 -0.25908 2.88700 2.01958 -1.11753 -0.17433 3.01832 -2.69752 0.49513 1.51648 -1.57405 -3.07445 0.05028 0.00395 3.12868 3.08326 -0.05131 0.00580 -3.12877 -0.00690 3.13090 -3.13183 0.00597 -0.01269 3.14010 3.12181 -0.00858 0.00007 3.13940 -3.13771 0.00162 0.00967 -3.12966 3.14000 0.00067 3.13860 0.00447 0.00021 -3.13392 -3.13936 0.00399 -0.00091 -3.14074 0.00094 -3.13946 3.13515 -0.00525 0.00046 -3.13972 3.14025 0.00007 -0.00139 3.14016 3.13900 -0.00263 0.00069 -3.14086 3.14087 -0.00068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.001167 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.919140e-10 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 5 5 6 6 7 7 8 8 9 9 11 11 13 17 17 17 18 18 19 19 20 20 21 21 23 23 25 29 29 30 30 31 31 32 32 34 34 36 40 42 2 3 29 42 4 17 6 40 7 8 9 10 11 12 13 14 13 15 16 18 40 42 19 20 21 22 23 24 25 26 25 27 28 30 31 32 33 34 35 36 37 36 38 39 41 43 1.3221 1.3911 1.4735 1.4338 1.207 1.5551 1.4093 1.2545 1.4133 1.4141 1.3887 1.0916 1.3882 1.0918 1.3978 1.092 1.3982 1.0921 1.0923 1.4931 1.9155 1.4105 1.4015 1.4022 1.3935 1.0916 1.3935 1.0896 1.3943 1.0924 1.3947 1.0926 1.0924 1.4031 1.4038 1.3927 1.0916 1.3908 1.0913 1.3954 1.0921 1.3967 1.0923 1.0926 1.09 1.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 1 1 29 1 1 4 5 5 7 6 6 9 6 6 11 7 7 13 8 8 13 9 9 11 3 3 3 18 18 40 17 17 19 18 18 21 18 18 23 19 19 25 20 20 25 21 21 23 2 2 30 29 29 32 29 29 34 30 30 36 31 31 36 32 32 34 5 5 17 2 2 17 1 2 2 2 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 25 25 25 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 36 36 36 40 40 40 42 42 42 3 29 42 42 4 17 17 7 8 8 9 10 10 11 12 12 13 14 14 13 15 15 11 16 16 18 40 42 40 42 42 19 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 30 31 31 32 33 33 34 35 35 36 37 37 36 38 38 34 39 39 17 41 41 17 43 43 106.9288 121.0536 113.8942 125.0504 124.8715 108.4451 126.6739 120.3905 120.2219 119.3533 119.9408 119.3768 120.6757 120.0116 119.3231 120.6634 120.2726 119.696 120.0314 120.2005 119.7353 120.0626 120.2125 119.8929 119.8944 123.2054 93.8864 102.1568 105.4807 123.5315 102.7319 119.9388 121.3609 118.5983 120.7918 120.2029 118.9984 120.5175 119.2673 120.2139 120.1986 119.6108 120.1902 120.4471 119.4767 120.0731 119.4425 120.2451 120.3123 121.3456 119.4643 119.1899 120.2971 120.4043 119.2972 120.3938 118.7458 120.8603 120.0903 119.7732 120.1364 120.0343 119.8611 120.1045 119.9944 119.9782 120.0274 115.2329 139.3471 105.4192 107.1481 125.9247 126.8566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 6 5 40 19 -1 165.0384 -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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3 3 2 2 1 1 42 42 1 1 29 29 1 1 1 4 4 4 7 7 8 8 5 5 8 8 5 5 7 7 6 6 10 10 6 6 12 12 7 7 14 14 8 8 15 15 3 3 40 40 42 42 3 3 18 18 42 42 3 3 18 18 40 40 17 17 20 20 17 17 19 19 18 18 22 22 18 18 24 24 19 19 26 26 20 20 27 27 2 2 31 31 2 2 30 30 29 29 33 33 29 29 35 35 30 30 37 37 31 31 38 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 2 2 3 3 29 29 29 29 42 42 42 42 17 17 17 17 17 17 40 40 40 40 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 18 18 40 40 40 40 40 40 42 42 42 42 42 42 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 36 36 36 36 36 36 36 29 42 4 17 30 31 30 31 17 43 17 43 18 40 42 18 40 42 17 41 17 41 9 10 9 10 11 12 11 12 13 14 13 14 13 15 13 15 11 16 11 16 9 16 9 16 19 20 19 20 19 20 5 41 5 41 5 41 2 43 2 43 2 43 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 21 28 21 28 32 33 32 33 34 35 34 35 36 37 36 37 36 38 36 38 34 39 34 39 32 39 32 -177.5469 2.9205 171.7525 -9.3062 -173.8455 5.9705 5.6325 -174.5515 5.3159 -177.5765 -174.195 2.9126 156.866 -91.7755 12.1464 -24.2171 87.1415 -168.9366 85.5327 -96.503 -84.1771 93.7872 -176.8289 2.2354 1.0464 -179.8893 177.3939 -2.1164 -0.485 -179.9953 -0.7968 179.1968 -179.8488 0.1448 -0.3271 -179.8586 179.1766 -0.3549 -0.0209 -179.86 179.9856 0.1464 0.588 -179.5729 -179.8821 -0.043 -160.1097 23.6138 94.5036 -81.7729 -22.7466 160.977 -140.8969 39.3622 -14.8545 165.4045 115.7034 -64.0375 -9.9887 172.9386 -154.5559 28.3714 86.8892 -90.1835 -176.1516 2.8815 0.2272 179.2603 176.6569 -2.941 0.3319 -179.266 -0.3964 179.3868 -179.441 0.3422 -0.7273 179.9141 178.8668 -0.4918 0.004 179.8746 -179.7779 0.0927 0.5545 -179.316 179.9093 0.0388 179.8282 0.2556 0.0117 -179.5609 -179.8718 0.2292 -0.0518 -179.9508 0.0538 -179.8776 179.6311 -0.3003 0.0264 -179.8928 179.9232 0.0041 -0.0796 179.9182 179.8516 -0.1507 0.0395 -179.9583 179.9585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 43 43 43 1.00e+00 60 F 0.000000 1.322110 0.000000 1.391116 2.180430 0.000000 2.304811 3.337925 1.207030 0.000000 4.389295 4.327556 3.599863 4.068170 0.000000 5.685246 5.546907 4.774180 5.132415 1.409333 0.000000 6.451349 6.527097 5.343339 5.397778 2.449277 1.413310 0.000000 6.486272 6.076770 5.728038 6.267811 2.447917 1.414125 2.440614 0.000000 7.749519 7.744897 6.619109 6.661819 3.714363 2.425945 1.388730 2.799867 0.000000 6.193114 6.489254 5.007833 4.837765 2.675182 2.168525 1.091559 3.427659 2.160281 0.000000 7.781572 7.375655 6.935074 7.383294 3.713876 2.427047 2.801433 1.388184 2.423939 3.892949 0.000000 6.255457 5.659278 5.710016 6.431829 2.671755 2.168857 3.427364 1.091778 3.891572 4.325182 2.159842 0.000000 8.339452 8.118935 7.320968 7.554387 4.207378 2.798863 2.416494 2.415486 1.397772 3.410147 1.398163 3.409555 0.000000 8.448430 8.559709 7.238909 7.118463 4.595868 3.415657 2.150261 3.891860 1.092014 2.486622 3.413126 4.983565 2.161967 0.000000 8.500920 7.958384 7.747841 8.289333 4.595040 3.416978 3.893507 2.150251 3.413343 4.985033 1.092088 2.486676 2.162711 4.314296 0.000000 9.397074 9.157789 8.357502 8.560892 5.299533 3.891152 3.404132 3.403309 2.160719 4.310538 2.161087 4.310246 1.092295 2.488678 2.489644 0.000000 2.392183 2.288620 1.555117 2.473360 2.700276 3.695717 4.467676 4.428122 5.636900 4.430212 5.610727 4.357082 6.127786 6.387253 6.346548 7.148691 0.000000 3.774513 3.683850 2.681584 3.140536 2.883956 3.325348 3.810883 4.014612 4.763577 3.857213 4.934106 4.205412 5.254298 5.432795 5.697998 6.187974 1.493093 0.000000 4.807888 4.375355 3.925218 4.517588 3.407067 3.436957 4.046188 3.628412 4.686696 4.425959 4.342966 3.726929 4.818657 5.443886 4.911419 5.647404 2.506458 1.401524 0.000000 4.445373 4.706587 3.118347 3.021403 3.413823 3.653645 3.604799 4.600603 4.488694 3.349778 5.323218 5.067939 5.273466 4.900482 6.212717 6.138026 2.524792 1.402184 2.410754 0.000000 6.102723 5.748125 5.098755 5.485639 4.260250 3.854882 4.095045 3.908768 4.342934 4.550689 4.180134 4.248639 4.383264 4.947779 4.692943 5.012924 3.791801 2.430187 1.393527 2.786287 0.000000 4.828606 4.112370 4.227015 5.042973 3.640752 3.766166 4.657369 3.650266 5.290186 5.159124 4.444666 3.431040 5.199891 6.159529 4.826974 6.023232 2.719071 2.166802 1.091571 3.406210 2.146693 0.000000 5.819057 6.001322 4.505102 4.335711 4.271351 4.056743 3.669184 4.831187 4.138260 3.522843 5.198186 5.467993 4.887204 4.352885 6.047530 5.567902 3.802197 2.427457 2.780858 1.393537 2.408550 3.872282 0.000000 4.142728 4.704293 2.755100 2.272374 3.641229 4.109465 3.955105 5.252447 4.976259 3.412053 6.057381 5.726545 5.939178 5.285874 7.012812 6.831830 2.731859 2.155770 3.398069 1.089640 3.875862 4.307869 2.158129 0.000000 6.534580 6.446925 5.339416 5.417454 4.638907 4.149523 3.916304 4.516653 4.055629 4.140455 4.644586 5.108840 4.421629 4.374096 5.316605 4.967555 4.303877 2.812360 2.416777 2.420088 1.394341 3.398596 1.394680 3.407540 0.000000 6.947704 6.439936 6.047351 6.520802 4.985081 4.428878 4.736290 4.137743 4.748505 5.349840 4.168199 4.380970 4.474687 5.373201 4.435742 4.939412 4.658835 3.415400 2.153998 3.878669 1.092432 2.462492 3.401970 4.968209 2.160918 0.000000 6.499309 6.842095 5.136855 4.725649 5.004332 4.742550 4.066242 5.618046 4.410954 3.713886 5.871109 6.356865 5.328544 4.357131 6.761541 5.908728 4.675450 3.412956 3.873432 2.152703 3.401291 4.964870 1.092596 2.479540 2.160113 4.308613 0.000000 7.617437 7.530560 6.407706 6.417614 5.557392 4.882896 4.458879 5.127668 4.271489 4.717261 4.971814 5.796602 4.543352 4.395452 5.554906 4.858508 5.396063 3.904795 3.407852 3.410686 2.161512 4.298947 2.162530 4.310462 1.092445 2.493960 2.493556 0.000000 2.434927 1.473465 3.592725 4.685716 5.509911 6.722645 7.816914 7.078366 9.011912 7.847129 8.387018 6.484982 9.267343 9.881568 8.848601 10.295378 3.711345 5.055973 5.549835 6.149984 6.924663 5.074457 7.411317 6.173008 7.753482 7.487596 8.280566 8.821342 0.000000 3.707103 2.508095 4.679359 5.845894 5.931111 6.993711 8.218155 7.069328 9.301788 8.424997 8.314803 6.311123 9.347898 10.249895 8.609162 10.326137 4.386286 5.565897 5.726360 6.822794 7.058449 5.011479 7.970733 7.036460 8.080608 7.431840 8.932131 9.105160 1.403057 0.000000 2.849997 2.485258 4.215706 5.110568 6.545630 7.843692 8.867497 8.314920 10.126643 8.776012 9.652431 7.756419 10.481942 10.949659 10.158920 11.531312 4.754461 6.149275 6.798655 7.090713 8.164909 6.411217 8.406515 6.937307 8.888511 8.787882 9.187796 9.964340 1.403775 2.420806 0.000000 4.857841 3.782255 5.960213 7.090604 7.225029 8.284195 9.544144 8.281202 10.616413 9.766958 9.508114 7.447750 10.603782 11.584759 9.721746 11.565956 5.771293 6.953771 7.065534 8.208029 8.370582 6.293430 9.351853 8.400354 9.431524 8.673626 10.313505 10.440572 2.424849 1.392735 2.790394 0.000000 4.052366 2.740389 4.748388 5.952060 5.464539 6.373398 7.640479 6.287423 8.626498 7.967432 7.467096 5.482640 8.553666 9.606800 7.686702 9.492006 4.095887 5.088808 5.021191 6.432288 6.302126 4.187674 7.472375 6.801000 7.424419 6.572599 8.488597 8.411234 2.170323 1.091567 3.415539 2.149204 0.000000 4.239820 3.766262 5.602717 6.497064 7.735892 9.011426 10.106835 9.364884 11.344049 10.069708 10.695261 8.704230 11.613598 12.206239 11.115057 12.651228 6.054277 7.427029 7.957114 8.430284 9.320141 7.453869 9.723954 8.316061 10.129968 9.857715 10.533822 11.195346 2.425004 2.791851 1.390840 2.417911 3.883345 0.000000 2.493918 2.673355 3.864308 4.556348 6.573776 7.920003 8.815076 8.563096 10.122982 8.589894 9.908297 8.123741 10.618587 10.870565 10.512730 11.683740 4.742425 6.141098 6.983907 6.898473 8.324007 6.760825 8.249428 6.585025 8.890594 9.052300 8.930802 9.968875 2.152937 3.403994 1.091335 3.881628 4.310757 2.163936 0.000000 5.072622 4.273464 6.347500 7.370246 8.034531 9.208397 10.412550 9.351751 11.567876 10.518201 10.632249 8.570027 11.670741 12.498097 10.919501 12.668992 6.483078 7.775703 8.074313 8.924867 9.412735 7.405109 10.148455 8.967420 10.374536 9.808671 11.044682 11.412247 2.800138 2.415651 2.414492 1.395351 3.400094 1.396691 3.409715 0.000000 5.821543 4.660705 6.834059 7.997747 7.751173 8.696161 10.008967 8.518986 10.995200 10.334347 9.671243 7.605757 10.846879 12.000688 9.763243 11.759736 6.459662 7.530653 7.456553 8.848224 8.696394 6.576661 9.912423 9.142073 9.852707 8.870208 10.917335 10.818361 3.412863 2.154762 3.882503 1.092111 2.469198 3.408786 4.973725 2.160987 0.000000 4.885988 4.638327 6.272518 7.042377 8.587209 9.903852 10.951433 10.329931 12.224098 10.841784 11.676462 9.698943 12.557952 13.054665 12.129688 13.608850 6.907069 8.298166 8.916031 9.214083 10.275883 8.468181 10.532222 9.004441 11.020527 10.854477 11.286886 12.090087 3.413627 3.884104 2.154117 3.408493 4.975594 1.092254 2.494489 2.161973 4.311971 0.000000 6.141069 5.366025 7.431641 8.438216 9.063755 10.222574 11.451584 10.309366 12.593416 11.577103 11.574077 9.484027 12.652834 13.539014 11.809337 13.639058 7.570201 8.850379 9.102923 10.011303 10.426275 8.392420 11.224722 10.058604 11.420071 10.775897 12.127553 12.447511 3.892711 3.405280 3.404398 2.159685 4.299341 2.161415 4.313849 1.092574 2.489585 2.491282 0.000000 3.172682 3.190099 2.547784 3.192646 1.254488 2.641075 3.577243 3.549735 4.889985 3.564642 4.871122 3.514000 5.421439 5.710989 5.682167 6.510524 1.915467 2.724899 3.541947 3.418177 4.666248 3.681112 4.576411 3.450204 5.102586 5.466595 5.331225 6.124602 4.398228 4.995379 5.350544 6.293543 4.702957 6.577710 5.329309 6.984533 6.937447 7.394309 8.032829 0.000000 2.734651 2.902091 2.515881 3.185371 2.199217 3.606174 4.507225 4.470386 5.849390 4.379349 5.821190 4.310524 6.404739 6.638736 6.594261 7.496974 2.442803 3.588961 4.485835 4.248807 5.683876 4.525519 5.501743 4.079467 6.120146 6.483333 6.198194 7.158679 3.944268 4.684514 4.697347 5.885393 4.609800 5.894819 4.609807 6.407764 6.616710 6.633601 7.434203 1.089979 0.000000 2.310742 1.433829 2.309019 3.475484 3.486890 4.498844 5.520168 4.895955 6.627319 5.643903 6.125633 4.506641 6.890335 7.481742 6.677941 7.895295 1.410450 2.558381 3.009074 3.806492 4.398030 2.688042 4.974983 4.101078 5.221195 5.041651 5.925181 6.291066 2.579457 3.029119 3.827855 4.420874 2.701559 5.000428 4.104016 5.240927 5.068700 5.952936 6.311910 2.617102 2.839358 0.000000 3.340732 2.251019 3.377146 4.515920 3.839808 4.627784 5.763110 4.704325 6.724956 6.076516 5.855154 4.154832 6.767269 7.648017 6.246879 7.716134 2.238507 2.955884 2.881797 4.334321 4.215725 2.188401 5.312512 4.838303 5.272533 4.641369 6.344396 6.282893 2.936522 2.861805 4.315435 4.198451 2.172997 5.295129 4.807070 5.249315 4.633622 6.328057 6.260406 3.229823 3.576079 1.087195 0.000000 0.4389826 0.1113491 0.1036479 1 -1053.55136773 0.4709 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 6.35D-14 1.00D-09 XBig12= 5.26D+02 9.88D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 6.35D-14 1.00D-09 XBig12= 4.68D+01 1.11D+00. 129 vectors produced by pass 2 Test12= 6.35D-14 1.00D-09 XBig12= 2.17D+00 3.41D-01. 129 vectors produced by pass 3 Test12= 6.35D-14 1.00D-09 XBig12= 5.73D-02 2.50D-02. 129 vectors produced by pass 4 Test12= 6.35D-14 1.00D-09 XBig12= 8.44D-04 2.91D-03. 129 vectors produced by pass 5 Test12= 6.35D-14 1.00D-09 XBig12= 1.15D-05 2.87D-04. 129 vectors produced by pass 6 Test12= 6.35D-14 1.00D-09 XBig12= 1.16D-07 2.62D-05. 93 vectors produced by pass 7 Test12= 6.35D-14 1.00D-09 XBig12= 1.00D-09 1.93D-06. 28 vectors produced by pass 8 Test12= 6.35D-14 1.00D-09 XBig12= 8.83D-12 1.77D-07. 3 vectors produced by pass 9 Test12= 6.35D-14 1.00D-09 XBig12= 8.78D-14 2.33D-08. 2 vectors produced by pass 10 Test12= 6.35D-14 1.00D-09 XBig12= 9.84D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1029 with 132 vectors. Isotropic polarizability for W= 0.000000 479.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 701.852 -178.515 295.450 132.180 -44.919 441.402 421.442 -57.967 211.064 35.779 -9.220 359.560 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 N C C O C C C C C H C H C H H H C C C C C H C H C H H H C C C C H C H C H H H C H C H 14 13 13 17 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 1 13 1 -0.04028 0.02407 -0.00342 -0.02992 0.09294 -0.03690 0.02671 0.02747 -0.01930 -0.00193 -0.01912 -0.00195 0.02556 0.00096 0.00097 -0.00205 0.10090 -0.01475 0.00350 0.00296 -0.00209 -0.00024 -0.00235 -0.00028 0.00239 0.00010 0.00008 -0.00019 -0.00041 -0.00039 0.00071 0.00043 -0.00000 0.00008 -0.00000 -0.00053 -0.00002 0.00002 0.00005 -0.06490 0.00925 -0.07029 0.00556 -6.50771 13.52902 -1.92193 9.06751 52.24160 -20.73967 15.01450 15.43988 -10.85111 -4.32177 -10.74942 -4.36907 14.36905 2.15473 2.16818 -4.58693 56.71505 -8.29025 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -739.8873 16.8009 26.4326 31.2902 48.1597 54.5160 71.2326 81.6177 88.2780 111.5088 118.7047 180.6837 182.7022 196.9872 235.1234 244.9029 282.8331 310.7442 353.4527 381.2138 413.1875 417.9928 418.9838 430.5270 453.7835 481.8928 490.3133 530.0427 556.1722 571.0337 630.6011 632.5614 632.9935 664.9531 674.1744 682.7094 684.0908 706.2689 717.7331 725.2487 748.4746 762.2417 773.5006 780.1049 789.8530 796.2734 803.9753 838.1634 866.4383 880.5646 882.8238 895.0514 959.7317 962.6450 977.9262 983.3793 1006.5256 1011.8480 1019.5197 1019.6345 1022.0598 1029.1648 1031.5510 1044.0577 1048.1054 1052.7566 1053.3042 1055.4618 1064.2388 1075.1227 1105.5356 1106.2955 1107.6683 1164.0388 1166.8080 1167.3246 1173.2704 1180.5105 1187.0046 1193.4745 1222.0086 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