Gaussian 16 05-Jun-2021 Gaussian 16 30-May-2019 EM64W-G16RevC.01 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 0 168.94609999999994 AuxInfo=1/0/N:23,25,13,17,21,22,1,6,2,5,3,4,12,11/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3/rA:26nC3C3C3C3C3C3HHHHNBCHHHCHHHC2C2C2HC2H/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s21;s23;s22;s25;/rC:-.6394,.9203,.8079;.7308,1.0793,.9079;1.3987,2.2155,.4098;.609,3.2798,-.1128;-.7782,3.091,-.2463;-1.3838,1.9287,.2008;-1.1208,.0232,1.1783;1.3263,.2824,1.3408;-1.3965,3.8752,-.6628;-2.459,1.8233,.0995;1.1943,4.4781,-.4849;2.9265,2.0871,.2372;2.1307,5.1491,.4032;2.4762,4.4734,1.1835;3.0034,5.5069,-.1493;1.6417,6.0061,.888;.4529,5.4025,-1.3163;-.0228,4.8767,-2.1451;-.3149,5.9599,-.7572;1.154,6.1265,-1.7369;3.7352,2.8163,-.8395;3.7211,1.0909,1.0919;4.421,3.3283,-1.6911;5.0187,3.7843,-2.4463;4.3632,.3292,1.774;4.9324,-.343,2.3741; NProcShared=12 Mem=22GB OldChk=Me_CCH.chk Chk=Me_CCH_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,96=20/1,7 99/5=1,9=1/99 Me_CCH NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_CCH_NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88475 0.23622 0.22084 0.18750 0.74853 0.52735 0.50715 0.46441 0.45431 0.17403 0.25885 0.35287 0.26375 0.04560 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0.00063 -0.00859 -0.00216 0.00994 0.01418 0.01687 0.00449 0.02043 0.27289 0.47668 0.05486 0.00964 0.00642 0.00596 0.00940 0.27172 0.47753 0.05876 -0.00867 0.00863 0.00626 0.00600 0.27272 0.48123 0.04431 -0.00785 0.00759 0.00817 0.00569 1.10469 0.88367 0.20643 0.19728 0.22874 0.77573 0.44784 0.44708 0.47351 0.61184 0.24810 0.28729 0.19555 0.20141 -0.04003 0.01752 -0.04805 0.00774 0.00742 0.00787 0.00767 0.00484 1.10469 0.88368 0.20398 0.21919 0.20907 0.77549 0.44631 0.46738 0.45571 0.61802 0.26103 0.22933 0.26703 -0.10526 -0.06078 -0.05199 0.08026 0.00755 0.00520 0.00748 0.00807 0.00701 1.10469 0.88312 0.21848 0.19566 0.22391 0.77916 0.46485 0.43740 0.44850 0.58702 0.30469 0.29790 0.24004 -0.41856 0.05280 0.03334 0.04483 0.00825 0.00784 0.00648 0.00459 0.00507 0.26107 0.48380 -0.00561 -0.08305 0.00981 0.00815 0.01088 1.10469 0.88312 0.21541 0.21222 0.20983 0.77958 0.46325 0.44002 0.44686 0.60451 0.30259 0.25857 0.28874 -0.05003 0.05484 0.04043 0.10099 0.00633 0.00597 0.00675 0.00665 0.00656 0.26088 0.48344 -0.00576 -0.08027 0.00950 0.00989 0.00942 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 C C C C C C H H H H N B C H H H C H H H C C C H C H -0.574515 -0.066990 0.520725 -0.577522 -0.150684 -0.387743 0.217920 0.256074 0.186784 0.227703 0.320112 -0.159938 -0.501422 0.214835 0.200698 0.149605 -0.405001 0.164135 0.179767 0.188144 -0.274137 -0.038431 0.069916 0.314959 -0.387893 0.312900 0.00000 alpha 44 45 46 47 48 49 50 51 52 53 O O O O O V V V V V -0.368648 -0.364779 -0.357334 -0.334783 -0.277543 -0.025680 0.038234 0.047013 0.048124 0.055764 1.172837 1.211913 1.225992 1.123961 1.486362 1.047461 0.135455 0.128340 0.134158 0.232675 5.415614742751D+02 -0.9517 2.1071 -0.3886 2.3445 -78.8127 -60.6234 -80.1871 0.3324 0.6863 -9.1467 -5.6050 12.5843 -6.9794 0.3324 0.6863 -9.1467 -384.7297 -545.0655 -25.9885 -97.5475 -216.9440 -8.9396 -104.3631 -219.5046 -40.3646 -26.0167 -3062.9706 -4408.5227 -553.6132 -979.1928 -68.3291 -783.5798 63.1516 -58.6479 163.7971 -1227.6270 -469.3173 -882.0176 -102.8290 -99.1305 -278.9793 Gaussian 16 04-Jun-2021 Gaussian 16 30-May-2019 EM64W-G16RevC.01 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 0 168.94609999999994 AuxInfo=1/0/N:23,25,13,17,21,22,1,6,2,5,3,4,12,11/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3/rA:26nC3C3C3C3C3C3HHHHNBCHHHCHHHC2C2C2HC2H/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s21;s23;s22;s25;/rC:-.6397,.9164,.7972;.7295,1.0787,.9053;1.3973,2.2166,.4114;.6079,3.2811,-.1112;-.7781,3.0891,-.2537;-1.3828,1.924,.187;-1.1208,.0177,1.1638;1.3245,.282,1.3395;-1.3964,3.8726,-.6716;-2.4567,1.8144,.0769;1.1917,4.4821,-.4742;2.9246,2.0872,.2374;2.1368,5.1442,.4113;2.465,4.4694,1.2001;3.0194,5.4809,-.1391;1.661,6.0141,.8855;.4532,5.4114,-1.3025;-.0184,4.8916,-2.1374;-.3172,5.9645,-.7429;1.156,6.1387,-1.7146;3.7268,2.8049,-.8519;3.7236,1.1025,1.1009;4.4039,3.3084,-1.7154;4.994,3.7564,-2.4814;4.3703,.3516,1.7906;4.9455,-.3093,2.3975; NProcShared=12 Mem=22GB OldChk=E:\Documents\Gaussian\BenzoFLP\Me_CCH\Reactant\Me_CCH.chk Chk=Me_CCH.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Me_CCH Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_CCH.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00411 0.00565 0.00700 0.01196 0.01515 0.01784 0.01994 0.02121 0.02430 0.02662 0.02781 0.02987 0.03401 0.03743 0.04253 0.04640 0.04730 0.05836 0.06110 0.06258 0.06299 0.06396 0.06483 0.07232 0.07903 0.08416 0.11198 0.11972 0.12390 0.12691 0.12809 0.13327 0.13818 0.14718 0.16716 0.17078 0.17689 0.17919 0.18881 0.19186 0.19753 0.20480 0.22033 0.25547 0.26079 0.27054 0.28745 0.30800 0.31716 0.32222 0.33524 0.34127 0.34541 0.34805 0.35822 0.36074 0.36501 0.36764 0.36889 0.38598 0.39225 0.40090 0.40890 0.40900 0.45090 0.47700 0.49868 0.53331 0.57492 1.07273 1.07465 -1.52898169e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 2.61366 2.63175 2.04717 2.66241 2.05027 2.69191 2.91568 2.65755 2.61639 2.61687 2.04473 2.05055 2.74889 2.73553 2.89380 2.89961 2.05703 2.06568 2.07741 2.06126 2.08107 2.06369 2.28155 2.28165 2.01364 2.01397 2.06889 2.10682 2.10733 2.13743 2.08070 2.06384 2.05943 2.02842 2.17734 2.07299 2.10703 2.10316 2.10989 2.09791 2.07444 2.11155 2.09430 2.07689 2.10285 2.08358 1.96683 2.16761 2.09958 2.01234 1.93436 1.93514 1.92031 1.88828 1.88497 1.89955 1.93039 1.97000 1.89205 1.90264 1.88275 1.88347 3.20622 3.16039 3.13689 3.14393 3.15405 3.15835 3.14948 3.13966 -0.00924 -3.09687 3.11418 0.02655 -0.04475 3.12923 3.11502 0.00582 0.09281 -2.85590 -3.10224 0.23223 -0.12233 3.02091 2.80841 -0.33155 2.59681 -0.44857 -0.33729 2.90051 0.07321 -3.11584 -3.07002 0.02412 -0.83835 2.86719 2.30491 -0.27273 0.01196 3.12148 -3.08280 0.02672 0.27027 2.36764 -1.81330 2.88265 -1.30317 0.79908 -0.79703 1.33985 -2.85788 2.86733 -1.27897 0.80648 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00005 0.00005 -0.00002 0.00002 -0.00001 -0.00001 0.00005 -0.00005 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00011 0.00001 0.00009 -0.00005 -0.00006 -0.00014 -0.00015 -0.00011 -0.00004 -0.00002 0.00005 0.00004 0.00001 0.00005 0.00003 0.00033 -0.00007 0.00031 -0.00009 0.00000 -0.00001 0.00002 0.00002 -0.00109 -0.00104 -0.00101 -0.00072 -0.00067 -0.00064 0.00016 0.00017 0.00017 -0.00022 -0.00022 -0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -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 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 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 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00010 0.00005 0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00005 -0.00004 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00011 0.00001 0.00009 -0.00005 -0.00006 -0.00014 -0.00016 -0.00009 -0.00002 0.00000 0.00008 0.00004 0.00001 0.00005 0.00003 0.00034 -0.00007 0.00033 -0.00008 -0.00001 -0.00001 0.00002 0.00001 -0.00109 -0.00104 -0.00101 -0.00071 -0.00066 -0.00063 0.00016 0.00016 0.00016 -0.00024 -0.00024 -0.00024 2.61365 2.63176 2.04717 2.66242 2.05027 2.69192 2.91567 2.65757 2.61634 2.61685 2.04473 2.05055 2.74888 2.73553 2.89381 2.89961 2.05704 2.06569 2.07739 2.06126 2.08107 2.06369 2.28155 2.28165 2.01364 2.01397 2.06889 2.10682 2.10733 2.13743 2.08070 2.06383 2.05943 2.02841 2.17734 2.07299 2.10705 2.10314 2.10989 2.09790 2.07444 2.11155 2.09430 2.07689 2.10295 2.08363 1.96688 2.16759 2.09960 2.01233 1.93435 1.93519 1.92027 1.88829 1.88493 1.89957 1.93039 1.96999 1.89205 1.90264 1.88274 1.88348 3.20620 3.16039 3.13689 3.14394 3.15408 3.15831 3.14948 3.13965 -0.00924 -3.09685 3.11417 0.02656 -0.04476 3.12922 3.11502 0.00582 0.09284 -2.85578 -3.10223 0.23233 -0.12237 3.02084 2.80827 -0.33170 2.59672 -0.44859 -0.33729 2.90059 0.07325 -3.11583 -3.06997 0.02415 -0.83801 2.86712 2.30524 -0.27282 0.01196 3.12148 -3.08278 0.02674 0.26918 2.36660 -1.81431 2.88194 -1.30383 0.79845 -0.79688 1.34001 -2.85772 2.86709 -1.27921 0.80625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001503 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.642464e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 22 23 25 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 14 15 16 18 19 20 23 25 24 26 1.3831 1.3927 1.0833 1.4089 1.085 1.4245 1.5429 1.4063 1.3845 1.3848 1.082 1.0851 1.4546 1.4476 1.5313 1.5344 1.0885 1.0931 1.0993 1.0908 1.1013 1.0921 1.2073 1.2074 1.0656 1.0657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 22 14 15 16 15 16 16 18 19 20 19 20 20 118.5389 120.7118 120.7411 122.4658 119.2152 118.2493 117.9966 116.2201 124.7525 118.7739 120.7238 120.5022 120.8879 120.2011 118.8564 120.9828 119.9948 118.9969 120.4844 119.3804 112.6912 124.1948 120.2974 115.2984 110.8307 110.8752 110.0259 108.1904 108.0007 108.8361 110.603 112.8726 108.4063 109.0131 107.8734 107.9149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 12 12 21 22 12 12 21 21 22 23 25 21 22 23 23 25 24 26 23 25 24 11 7 15 7 11 7 15 -1 -1 -1 -1 -2 -2 -2 183.7027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.0773 179.7308 180.1341 180.7137 180.9599 180.4522 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 21 22 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 -0.5292 -177.4377 178.4294 1.521 -2.564 179.2919 178.4777 0.3335 5.3177 -163.6309 -177.7454 13.306 -7.0088 173.0851 160.9099 -18.9962 148.7863 -25.7011 -19.3254 166.1871 4.1946 -178.5246 -175.8991 1.3817 -48.0338 164.2779 132.0618 -15.6266 0.6855 178.8478 -176.6313 1.5311 15.4851 135.6556 -103.8946 165.1636 -74.6659 45.7838 -45.6667 76.7679 -163.7444 164.2858 -73.2797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 26 26 26 1.00e+00 60 F 0.000000 1.383068 0.000000 2.447207 1.408833 0.000000 2.823786 2.428793 1.424578 0.000000 2.417403 2.767278 2.436331 1.406484 0.000000 1.392701 2.385865 2.804425 2.427707 1.384666 0.000000 1.083316 2.148557 3.426710 3.906967 3.400007 2.157931 0.000000 2.134207 1.085030 2.147030 3.407837 3.852145 3.369552 2.465819 0.000000 3.386615 3.848704 3.423443 2.163607 1.082116 2.129487 4.278472 4.933660 0.000000 2.150949 3.373363 3.889318 3.402716 2.133467 1.085078 2.488807 4.270836 2.433250 0.000000 4.205268 3.701291 2.441016 1.383737 2.422646 3.689044 5.287848 4.576890 2.666238 4.553115 0.000000 3.793234 2.506316 1.542657 2.629480 3.867158 4.310784 4.637523 2.652175 4.762909 5.390602 3.040488 0.000000 5.072704 4.330488 3.019522 2.466090 3.628026 4.775768 6.120436 5.016263 3.908123 5.683284 1.454543 3.161674 0.000000 4.735517 3.820436 2.614734 2.565178 3.812637 4.723434 5.716379 4.342202 4.332402 5.703790 2.103421 2.610168 1.088675 0.000000 5.924525 5.070862 3.686391 3.264170 4.489407 5.668959 6.977484 5.664603 4.729624 6.593709 2.109570 3.415822 1.093233 1.767424 0.000000 5.593525 5.022599 3.835991 3.093773 3.975273 5.146055 6.616123 5.759917 4.044556 5.936895 2.101415 4.175780 1.099045 1.769561 1.782992 0.000000 5.080173 4.870644 3.746334 2.445602 2.830115 4.213304 6.136165 5.835277 2.487403 4.827933 1.447443 4.419163 2.417174 3.346196 2.818368 2.570793 0.000000 4.979974 4.935180 3.956777 2.662948 2.715667 4.008918 5.989033 5.928024 2.255180 4.507511 2.097274 4.708038 3.347350 4.181417 3.683572 3.635702 1.090787 0.000000 5.287601 5.261478 4.279940 2.907743 2.952930 4.280887 6.296477 6.270758 2.354936 4.740531 2.132249 5.148134 2.833192 3.708170 3.425041 2.562652 1.101192 1.784695 0.000000 6.066773 5.713967 4.467711 3.322152 3.895540 5.274977 7.136923 6.607365 3.568986 5.912725 2.069879 4.832455 2.543726 3.604908 2.527292 2.651628 1.092068 1.764399 1.773397 0.000000 5.035167 3.879625 2.714563 3.240864 4.553377 5.288084 5.944033 4.115693 5.236456 6.330883 3.063072 1.531381 3.097738 2.928003 2.858207 4.193398 4.208706 4.475925 5.133109 4.297378 0.000000 4.377827 3.000533 2.669917 3.990399 5.103579 5.252152 4.964775 2.546735 6.085223 6.304862 4.506957 1.534184 4.396451 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H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88475 0.23622 0.22084 0.18750 0.74853 0.52735 0.50715 0.46441 0.45431 0.17403 0.25885 0.35287 0.26375 0.04560 0.06380 0.02305 0.00547 0.01083 0.00627 0.01623 0.01840 1.10450 0.88462 0.24021 0.22060 0.17051 0.76230 0.53378 0.50873 0.42666 0.46734 0.19273 0.25636 0.31757 -0.07487 0.01636 -0.06182 0.03959 0.00490 0.01322 0.00714 0.01582 0.02074 1.10436 0.88480 0.23696 0.21418 0.18665 0.74392 0.55020 0.50162 0.46533 0.46964 0.21923 0.22751 0.37947 -0.28448 -0.07467 -0.27821 -0.11991 0.00613 0.00733 0.00892 0.01488 0.01540 1.10458 0.88474 0.23667 0.21253 0.17023 0.76585 0.53700 0.49994 0.43342 0.38678 0.14414 0.08677 0.30611 0.16085 0.58107 0.06158 -0.09595 0.00826 0.01661 0.01453 0.03376 0.02805 1.10433 0.88472 0.22830 0.22651 0.19052 0.74761 0.51442 0.51455 0.46952 0.44772 0.18304 0.26391 0.38273 -0.09788 0.05941 -0.03183 0.00913 0.00475 0.00869 0.00704 0.01602 0.01748 1.10447 0.88465 0.23256 0.22612 0.17552 0.76164 0.52520 0.51404 0.43704 0.44446 0.26239 0.19046 0.31098 0.21717 0.09307 -0.04632 -0.00696 0.00890 0.00615 0.01128 0.02065 0.01429 0.27220 0.49421 0.03059 -0.03979 0.00621 0.01163 0.00704 0.27268 0.48341 0.03814 -0.07543 0.00815 0.01020 0.00678 0.27326 0.48613 0.04778 -0.01978 0.00754 0.01053 0.00776 0.27256 0.49448 0.02379 -0.04278 0.01442 0.00455 0.00527 1.09525 0.89611 0.27795 0.24590 0.27705 0.83242 0.62831 0.57427 0.62866 0.67532 0.43616 0.33507 0.45685 -0.40296 -0.12352 -0.13683 -0.05020 0.00510 0.00589 0.00811 0.00608 0.00890 1.13262 0.85379 0.20993 0.11969 0.13531 0.66656 0.43227 0.28354 0.31612 0.38161 -0.03318 0.07196 0.00169 0.27657 0.06057 0.05946 0.06467 0.02136 0.03456 0.01602 0.02663 0.02819 1.10438 0.88490 0.20972 0.21698 0.20867 0.73881 0.50612 0.51589 0.49919 0.50489 0.26419 0.32979 0.28071 0.13267 0.00870 -0.00131 0.03149 0.00721 0.01569 0.01781 0.01097 0.01396 0.27328 0.47458 0.05689 -0.04225 0.00534 0.00806 0.00925 0.27333 0.47036 0.04780 -0.01325 0.01000 0.00494 0.00612 0.27213 0.48338 0.06651 0.00739 0.00538 0.00967 0.00593 1.10435 0.88493 0.21663 0.20960 0.21142 0.73735 0.51689 0.50418 0.50501 0.49295 0.30437 0.28077 0.28322 0.09754 0.00063 -0.00859 -0.00216 0.00994 0.01418 0.01687 0.00449 0.02043 0.27289 0.47668 0.05486 0.00964 0.00642 0.00596 0.00940 0.27172 0.47753 0.05876 -0.00867 0.00863 0.00626 0.00600 0.27272 0.48123 0.04431 -0.00785 0.00759 0.00817 0.00569 1.10469 0.88367 0.20643 0.19728 0.22874 0.77573 0.44784 0.44708 0.47351 0.61184 0.24810 0.28729 0.19555 0.20141 -0.04003 0.01752 -0.04805 0.00774 0.00742 0.00787 0.00767 0.00484 1.10469 0.88368 0.20398 0.21919 0.20907 0.77549 0.44631 0.46738 0.45571 0.61802 0.26103 0.22933 0.26703 -0.10526 -0.06078 -0.05199 0.08026 0.00755 0.00520 0.00748 0.00807 0.00701 1.10469 0.88312 0.21848 0.19566 0.22391 0.77916 0.46485 0.43740 0.44850 0.58702 0.30469 0.29790 0.24004 -0.41856 0.05280 0.03334 0.04483 0.00825 0.00784 0.00648 0.00459 0.00507 0.26107 0.48380 -0.00561 -0.08305 0.00981 0.00815 0.01088 1.10469 0.88312 0.21541 0.21222 0.20983 0.77958 0.46325 0.44002 0.44686 0.60451 0.30259 0.25857 0.28874 -0.05003 0.05484 0.04043 0.10099 0.00633 0.00597 0.00675 0.00665 0.00656 0.26088 0.48344 -0.00576 -0.08027 0.00950 0.00989 0.00942 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 C C C C C C H H H H N B C H H H C H H H C C C H C H -0.574515 -0.066990 0.520725 -0.577522 -0.150684 -0.387743 0.217920 0.256074 0.186784 0.227703 0.320112 -0.159938 -0.501422 0.214836 0.200698 0.149605 -0.405001 0.164135 0.179767 0.188144 -0.274137 -0.038431 0.069916 0.314959 -0.387893 0.312900 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 44 45 46 47 48 49 50 51 52 53 O O O O O V V V V V -0.368648 -0.364779 -0.357334 -0.334783 -0.277543 -0.025680 0.038234 0.047013 0.048124 0.055764 1.172837 1.211913 1.225992 1.123961 1.486362 1.047461 0.135455 0.128340 0.134158 0.232675 5.415614743641D+02 -0.9517 2.1071 -0.3886 2.3445 -78.8127 -60.6234 -80.1871 0.3324 0.6863 -9.1467 -5.6050 12.5843 -6.9794 0.3324 0.6863 -9.1467 -384.7297 -545.0654 -25.9885 -97.5475 -216.9440 -8.9396 -104.3631 -219.5046 -40.3646 -26.0167 -3062.9706 -4408.5226 -553.6132 -979.1928 -68.3291 -783.5798 63.1516 -58.6479 163.7971 -1227.6270 -469.3173 -882.0176 -102.8290 -99.1305 -278.9793 Gaussian 16 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 0 168.94609999999994 AuxInfo=1/0/N:23,25,13,17,21,22,1,6,2,5,3,4,12,11/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3/rA:26nC3C3C3C3C3C3HHHHNBCHHHCHHHC2C2C2HC2H/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s13;s13;s13;s11;s17;s17;s17;s12;s12;s21;s23;s22;s25;/rC:-.6394,.9203,.8079;.7308,1.0793,.9079;1.3987,2.2155,.4098;.609,3.2798,-.1128;-.7782,3.091,-.2463;-1.3838,1.9287,.2008;-1.1208,.0232,1.1783;1.3263,.2824,1.3408;-1.3965,3.8752,-.6628;-2.459,1.8233,.0995;1.1943,4.4781,-.4849;2.9265,2.0871,.2372;2.1307,5.1491,.4032;2.4762,4.4734,1.1835;3.0034,5.5069,-.1493;1.6417,6.0061,.888;.4529,5.4025,-1.3163;-.0228,4.8767,-2.1451;-.3149,5.9599,-.7572;1.154,6.1265,-1.7369;3.7352,2.8163,-.8395;3.7211,1.0909,1.0919;4.421,3.3283,-1.6911;5.0187,3.7843,-2.4463;4.3632,.3292,1.774;4.9324,-.343,2.3741; Me_CCH 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 22 23 25 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 14 15 16 18 19 20 23 25 24 26 1.3831 1.3927 1.0833 1.4089 1.085 1.4245 1.5429 1.4063 1.3845 1.3848 1.082 1.0851 1.4546 1.4476 1.5313 1.5344 1.0885 1.0931 1.0993 1.0908 1.1013 1.0921 1.2073 1.2074 1.0656 1.0657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 22 14 15 16 15 16 16 18 19 20 19 20 20 118.5389 120.7118 120.7411 122.4658 119.2152 118.2493 117.9966 116.2201 124.7525 118.7739 120.7238 120.5022 120.8879 120.2011 118.8564 120.9828 119.9948 118.9969 120.4844 119.3804 112.6912 124.1948 120.2974 115.2984 110.8307 110.8752 110.0259 108.1904 108.0007 108.8361 110.603 112.8726 108.4063 109.0131 107.8734 107.9149 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 12 12 21 22 12 12 21 22 21 22 23 25 21 22 23 25 23 25 24 26 23 25 24 26 11 7 15 7 11 7 15 7 -1 -1 -1 -1 -2 -2 -2 -2 183.7027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.0773 179.7308 180.1341 180.7137 180.9599 180.4522 179.8894 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 21 22 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 20 -0.5292 -177.4377 178.4294 1.521 -2.564 179.2919 178.4777 0.3335 5.3177 -163.6309 -177.7454 13.306 -7.0088 173.0851 160.9099 -18.9962 148.7863 -25.7011 -19.3254 166.1871 4.1946 -178.5246 -175.8991 1.3817 -48.0338 164.2779 132.0618 -15.6266 0.6855 178.8478 -176.6313 1.5311 15.4851 135.6556 -103.8946 165.1636 -74.6659 45.7838 -45.6667 76.7679 -163.7444 164.2858 -73.2797 46.2081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00204 0.00407 0.00550 0.00672 0.01209 0.01515 0.01783 0.01996 0.02132 0.02418 0.02654 0.02783 0.02971 0.03353 0.03758 0.04158 0.04507 0.04666 0.05602 0.05986 0.06197 0.06288 0.06338 0.06421 0.07395 0.07968 0.08143 0.11033 0.11596 0.12289 0.12551 0.12632 0.13186 0.13775 0.14735 0.15767 0.16871 0.17470 0.17794 0.18843 0.19201 0.19602 0.20432 0.21734 0.25377 0.25524 0.26873 0.27929 0.30594 0.31580 0.32061 0.33501 0.34136 0.34514 0.34746 0.35604 0.35973 0.36300 0.36548 0.36584 0.38332 0.38832 0.39852 0.40865 0.40894 0.44646 0.47709 0.49271 0.51127 0.52509 1.06862 1.07122 Angle between quadratic step and forces= 76.78 degrees. 1 2 0.00027654 0.00000011 0.00000010 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 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 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 2.61366 2.63175 2.04717 2.66241 2.05027 2.69191 2.91568 2.65755 2.61639 2.61687 2.04473 2.05055 2.74889 2.73553 2.89380 2.89961 2.05703 2.06568 2.07741 2.06126 2.08107 2.06369 2.28155 2.28165 2.01364 2.01397 2.06889 2.10682 2.10733 2.13743 2.08070 2.06384 2.05943 2.02842 2.17734 2.07299 2.10703 2.10316 2.10989 2.09791 2.07444 2.11155 2.09430 2.07689 2.10285 2.08358 1.96683 2.16761 2.09958 2.01234 1.93436 1.93514 1.92031 1.88828 1.88497 1.89955 1.93039 1.97000 1.89205 1.90264 1.88275 1.88347 3.20622 3.16039 3.13689 3.14393 3.15405 3.15835 3.14948 3.13966 -0.00924 -3.09687 3.11418 0.02655 -0.04475 3.12923 3.11502 0.00582 0.09281 -2.85590 -3.10224 0.23223 -0.12233 3.02091 2.80841 -0.33155 2.59681 -0.44857 -0.33729 2.90051 0.07321 -3.11584 -3.07002 0.02412 -0.83835 2.86719 2.30491 -0.27273 0.01196 3.12148 -3.08280 0.02672 0.27027 2.36764 -1.81330 2.88265 -1.30317 0.79908 -0.79703 1.33985 -2.85788 2.86733 -1.27897 0.80648 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 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 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00010 0.00005 0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00005 -0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00011 0.00001 0.00009 -0.00005 -0.00006 -0.00014 -0.00015 -0.00010 -0.00003 -0.00001 0.00006 0.00004 0.00002 0.00005 0.00003 0.00035 -0.00005 0.00034 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00104 -0.00100 -0.00097 -0.00066 -0.00062 -0.00059 0.00014 0.00014 0.00014 -0.00025 -0.00025 -0.00025 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 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 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00010 0.00005 0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00005 -0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00011 0.00001 0.00009 -0.00005 -0.00006 -0.00014 -0.00015 -0.00010 -0.00003 -0.00001 0.00006 0.00004 0.00002 0.00005 0.00003 0.00035 -0.00005 0.00034 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00104 -0.00100 -0.00097 -0.00066 -0.00062 -0.00059 0.00014 0.00014 0.00014 -0.00025 -0.00025 -0.00025 2.61365 2.63176 2.04717 2.66242 2.05027 2.69192 2.91566 2.65757 2.61634 2.61686 2.04473 2.05055 2.74888 2.73553 2.89381 2.89961 2.05704 2.06569 2.07739 2.06126 2.08107 2.06369 2.28155 2.28165 2.01364 2.01397 2.06889 2.10682 2.10733 2.13743 2.08070 2.06383 2.05943 2.02841 2.17734 2.07299 2.10705 2.10314 2.10989 2.09790 2.07444 2.11155 2.09430 2.07689 2.10295 2.08363 1.96688 2.16759 2.09960 2.01233 1.93435 1.93518 1.92027 1.88829 1.88494 1.89957 1.93039 1.96999 1.89205 1.90264 1.88274 1.88348 3.20620 3.16039 3.13689 3.14394 3.15408 3.15831 3.14949 3.13965 -0.00924 -3.09685 3.11417 0.02656 -0.04476 3.12922 3.11502 0.00582 0.09284 -2.85578 -3.10223 0.23233 -0.12237 3.02084 2.80827 -0.33170 2.59671 -0.44860 -0.33731 2.90057 0.07325 -3.11583 -3.06997 0.02415 -0.83799 2.86714 2.30525 -0.27280 0.01196 3.12148 -3.08278 0.02674 0.26923 2.36664 -1.81427 2.88199 -1.30379 0.79849 -0.79689 1.33999 -2.85773 2.86708 -1.27922 0.80624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001466 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.239989e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 12 12 13 13 13 17 17 17 21 22 23 25 2 6 7 3 8 4 12 5 11 6 9 10 13 17 21 22 14 15 16 18 19 20 23 25 24 26 1.3831 1.3927 1.0833 1.4089 1.085 1.4245 1.5429 1.4063 1.3845 1.3848 1.082 1.0851 1.4546 1.4476 1.5313 1.5344 1.0885 1.0931 1.0993 1.0908 1.1013 1.0921 1.2073 1.2074 1.0656 1.0657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 13 3 3 21 11 11 11 14 14 15 11 11 11 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 17 17 21 22 22 14 15 16 15 16 16 18 19 20 19 20 20 118.5389 120.7118 120.7411 122.4658 119.2152 118.2493 117.9966 116.2201 124.7525 118.7739 120.7238 120.5022 120.8879 120.2011 118.8564 120.9828 119.9948 118.9969 120.4844 119.3804 112.6912 124.1948 120.2974 115.2984 110.8307 110.8752 110.0259 108.1904 108.0007 108.8361 110.603 112.8726 108.4063 109.0131 107.8734 107.9149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 12 12 21 22 12 12 21 21 22 23 25 21 22 23 23 25 24 26 23 25 24 11 7 15 7 11 7 15 -1 -1 -1 -1 -2 -2 -2 183.7027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.0773 179.7308 180.1341 180.7137 180.9599 180.4522 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 5 5 4 4 9 9 4 4 4 17 17 17 4 4 4 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 6 6 6 6 13 13 13 13 13 13 17 17 17 17 17 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 21 22 21 22 6 9 6 9 13 17 13 17 1 10 1 10 14 15 16 14 15 16 18 19 20 18 19 -0.5292 -177.4377 178.4294 1.521 -2.564 179.2919 178.4777 0.3335 5.3177 -163.6309 -177.7454 13.306 -7.0088 173.0851 160.9099 -18.9962 148.7863 -25.7011 -19.3254 166.1871 4.1946 -178.5246 -175.8991 1.3817 -48.0338 164.2779 132.0618 -15.6266 0.6855 178.8478 -176.6313 1.5311 15.4851 135.6556 -103.8946 165.1636 -74.6659 45.7838 -45.6667 76.7679 -163.7444 164.2858 -73.2797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.383089 0.000000 2.447430 1.408887 0.000000 2.823711 2.428656 1.424500 0.000000 2.417164 2.766960 2.436289 1.406314 0.000000 1.392660 2.385982 2.804960 2.427928 1.384787 0.000000 1.083317 2.148710 3.426983 3.906905 3.399726 2.157647 0.000000 2.134223 1.084954 2.146874 3.407582 3.851760 3.369615 2.466092 0.000000 3.386376 3.848314 3.423180 2.163195 1.082026 2.129482 4.278205 4.933198 0.000000 2.151253 3.373684 3.889913 3.402791 2.133524 1.085103 2.488894 4.271205 2.433139 0.000000 4.206127 3.702148 2.441596 1.384532 2.423060 3.689926 5.288762 4.577605 2.665976 4.553628 0.000000 3.795134 2.507268 1.542913 2.629734 3.868588 4.313321 4.639583 2.652524 4.764013 5.393675 3.039520 0.000000 5.071554 4.333297 3.023570 2.465028 3.622062 4.771123 6.119452 5.021098 3.898862 5.676174 1.454650 3.168070 0.000000 4.740562 3.826454 2.618713 2.567404 3.813981 4.726576 5.722075 4.348736 4.331897 5.705652 2.104062 2.606242 1.088534 0.000000 5.934965 5.087804 3.704213 3.270267 4.488446 5.672155 6.988722 5.685884 4.720786 6.593082 2.108106 3.442442 1.093113 1.767120 0.000000 5.574534 5.010268 3.828320 3.082332 3.954749 5.123529 6.596212 5.750243 4.022041 5.910444 2.102315 4.175219 1.099316 1.770027 1.783072 0.000000 5.078944 4.869707 3.745782 2.445195 2.829008 4.212140 6.134810 5.834286 2.485999 4.826419 1.447580 4.418587 2.415806 3.347598 2.806743 2.576117 0.000000 4.975283 4.930364 3.953469 2.660794 2.713771 4.005759 5.983840 5.922776 2.255543 4.505164 2.096791 4.706928 3.347539 4.181843 3.679431 3.639497 1.090774 0.000000 5.287010 5.261729 4.280012 2.907246 2.950608 4.279092 6.295977 6.271303 2.350530 4.737373 2.132487 5.147213 2.825770 3.710329 3.403779 2.556747 1.101257 1.784722 0.000000 6.066031 5.713798 4.468086 3.322442 3.894741 5.274099 7.135990 6.607234 3.567536 5.911299 2.070361 4.832714 2.547406 3.606927 2.514835 2.672489 1.092060 1.764532 1.773481 0.000000 5.044451 3.885466 2.716854 3.242846 4.560472 5.298512 5.954296 4.120415 5.242857 6.343179 3.056747 1.531335 3.092022 2.902304 2.872481 4.188238 4.205899 4.480222 5.127608 4.292462 0.000000 4.373080 2.995923 2.669023 3.990895 5.102395 5.249325 4.958927 2.539842 6.084521 6.301920 4.510443 1.534406 4.412793 3.605437 4.642970 5.340828 5.922052 6.231130 6.589042 6.320535 2.589900 0.000000 6.136106 5.042831 3.845370 4.126127 5.401409 6.263701 7.061770 5.296023 5.933024 7.266759 3.631673 2.737221 3.598185 3.654692 3.022086 4.641826 4.493237 4.727702 5.497873 4.301800 1.207344 3.638816 0.000000 7.127870 6.078900 4.870626 5.014474 6.238886 7.172290 8.060786 6.343486 6.659143 8.138910 4.353691 3.802455 4.280481 4.484894 3.507790 5.239965 4.974135 5.167229 6.002774 4.574358 2.272896 4.632180 1.065574 0.000000 5.129279 3.808838 3.769349 5.134184 6.176026 6.169395 5.524762 3.068070 7.189384 7.181832 5.688430 2.741600 5.485882 4.591696 5.688359 6.357585 7.111926 7.434800 7.745756 7.498943 3.662033 1.207396 4.583094 5.493470 0.000000 5.923992 4.671781 4.784488 6.164400 7.160223 7.055289 6.180987 3.802975 8.189667 8.031068 6.737182 3.807263 6.472757 5.535984 6.656575 7.303931 8.166722 8.498317 8.778653 8.545760 4.662758 2.273138 5.501391 6.346490 1.065745 0.000000 0.8318031 0.6648800 0.4115522 1 -543.931161864 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.03D-14 1.23D-09 XBig12= 1.05D+02 4.93D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.03D-14 1.23D-09 XBig12= 9.53D+00 6.30D-01. 78 vectors produced by pass 2 Test12= 2.03D-14 1.23D-09 XBig12= 4.98D-01 1.38D-01. 78 vectors produced by pass 3 Test12= 2.03D-14 1.23D-09 XBig12= 6.46D-03 8.50D-03. 78 vectors produced by pass 4 Test12= 2.03D-14 1.23D-09 XBig12= 6.14D-05 7.08D-04. 78 vectors produced by pass 5 Test12= 2.03D-14 1.23D-09 XBig12= 4.97D-07 6.77D-05. 78 vectors produced by pass 6 Test12= 2.03D-14 1.23D-09 XBig12= 3.74D-09 4.15D-06. 33 vectors produced by pass 7 Test12= 2.03D-14 1.23D-09 XBig12= 2.33D-11 4.03D-07. 3 vectors produced by pass 8 Test12= 2.03D-14 1.23D-09 XBig12= 1.58D-13 4.67D-08. 3 vectors produced by pass 9 Test12= 2.03D-14 1.23D-09 XBig12= 9.79D-16 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 585 with 81 vectors. Isotropic polarizability for W= 0.000000 193.73 Bohr**3. 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362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88475 0.23622 0.22084 0.18750 0.74853 0.52735 0.50715 0.46441 0.45431 0.17403 0.25885 0.35287 0.26375 0.04560 0.06380 0.02305 0.00547 0.01083 0.00627 0.01623 0.01840 1.10450 0.88462 0.24021 0.22060 0.17051 0.76230 0.53378 0.50873 0.42666 0.46734 0.19273 0.25636 0.31757 -0.07487 0.01636 -0.06182 0.03959 0.00490 0.01322 0.00714 0.01582 0.02074 1.10436 0.88480 0.23696 0.21418 0.18665 0.74392 0.55020 0.50162 0.46533 0.46964 0.21923 0.22751 0.37947 -0.28448 -0.07467 -0.27821 -0.11991 0.00613 0.00733 0.00892 0.01488 0.01540 1.10458 0.88474 0.23667 0.21253 0.17023 0.76585 0.53700 0.49994 0.43342 0.38678 0.14414 0.08677 0.30611 0.16085 0.58107 0.06158 -0.09595 0.00826 0.01661 0.01453 0.03376 0.02805 1.10433 0.88472 0.22830 0.22651 0.19052 0.74761 0.51442 0.51455 0.46952 0.44772 0.18304 0.26391 0.38273 -0.09788 0.05941 -0.03183 0.00913 0.00475 0.00869 0.00704 0.01602 0.01748 1.10447 0.88465 0.23256 0.22612 0.17552 0.76164 0.52520 0.51404 0.43704 0.44446 0.26239 0.19046 0.31098 0.21717 0.09307 -0.04632 -0.00696 0.00890 0.00615 0.01128 0.02065 0.01429 0.27220 0.49421 0.03059 -0.03979 0.00621 0.01163 0.00704 0.27268 0.48341 0.03814 -0.07543 0.00815 0.01020 0.00678 0.27326 0.48613 0.04778 -0.01978 0.00754 0.01053 0.00776 0.27256 0.49448 0.02379 -0.04278 0.01442 0.00455 0.00527 1.09525 0.89611 0.27795 0.24590 0.27705 0.83242 0.62831 0.57427 0.62866 0.67532 0.43616 0.33507 0.45685 -0.40296 -0.12352 -0.13683 -0.05020 0.00510 0.00589 0.00811 0.00608 0.00890 1.13262 0.85379 0.20993 0.11969 0.13531 0.66656 0.43227 0.28354 0.31612 0.38161 -0.03318 0.07196 0.00169 0.27657 0.06057 0.05946 0.06467 0.02136 0.03456 0.01602 0.02663 0.02819 1.10438 0.88490 0.20972 0.21698 0.20867 0.73881 0.50612 0.51589 0.49919 0.50489 0.26419 0.32979 0.28071 0.13267 0.00870 -0.00131 0.03149 0.00721 0.01569 0.01781 0.01097 0.01396 0.27328 0.47458 0.05689 -0.04225 0.00534 0.00806 0.00925 0.27333 0.47036 0.04780 -0.01325 0.01000 0.00494 0.00612 0.27213 0.48338 0.06651 0.00739 0.00538 0.00967 0.00593 1.10435 0.88493 0.21663 0.20960 0.21142 0.73735 0.51689 0.50418 0.50501 0.49295 0.30437 0.28077 0.28322 0.09754 0.00063 -0.00859 -0.00216 0.00994 0.01418 0.01687 0.00449 0.02043 0.27289 0.47668 0.05486 0.00964 0.00642 0.00596 0.00940 0.27172 0.47753 0.05876 -0.00867 0.00863 0.00626 0.00600 0.27272 0.48123 0.04431 -0.00785 0.00759 0.00817 0.00569 1.10469 0.88367 0.20643 0.19728 0.22874 0.77573 0.44784 0.44708 0.47351 0.61184 0.24810 0.28729 0.19555 0.20141 -0.04003 0.01752 -0.04805 0.00774 0.00742 0.00787 0.00767 0.00484 1.10469 0.88368 0.20398 0.21919 0.20907 0.77549 0.44631 0.46738 0.45571 0.61802 0.26103 0.22933 0.26703 -0.10526 -0.06078 -0.05199 0.08026 0.00755 0.00520 0.00748 0.00807 0.00701 1.10469 0.88312 0.21848 0.19566 0.22391 0.77916 0.46485 0.43740 0.44850 0.58702 0.30469 0.29790 0.24004 -0.41856 0.05280 0.03334 0.04483 0.00825 0.00784 0.00648 0.00459 0.00507 0.26107 0.48380 -0.00561 -0.08305 0.00981 0.00815 0.01088 1.10469 0.88312 0.21541 0.21222 0.20983 0.77958 0.46325 0.44002 0.44686 0.60451 0.30259 0.25857 0.28874 -0.05003 0.05484 0.04043 0.10099 0.00633 0.00597 0.00675 0.00665 0.00656 0.26088 0.48344 -0.00576 -0.08027 0.00950 0.00989 0.00942 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 C C C C C C H H H H N B C H H H C H H H C C C H C H -0.574515 -0.066990 0.520725 -0.577522 -0.150684 -0.387743 0.217920 0.256074 0.186784 0.227703 0.320112 -0.159938 -0.501422 0.214835 0.200698 0.149605 -0.405001 0.164135 0.179767 0.188144 -0.274137 -0.038431 0.069916 0.314959 -0.387893 0.312900 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 17 21 22 23 25 C C C C C C N B C C C C C C -0.356595 0.189084 0.520725 -0.577522 0.036101 -0.160039 0.320112 -0.159938 0.063717 0.127045 -0.274137 -0.038431 0.384875 -0.074994 0.00000 231.473 -3.231 202.449 0.365 -48.658 147.255 200.607 1.512 185.202 -0.149 -43.196 149.783 -18.4077 -12.0030 -0.0004 -0.0001 0.0004 2.3637 32.2446 74.4899 83.1182 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.2246 74.4353 83.1096 114.7088 125.4186 135.9359 184.8360 209.8374 225.5490 265.9752 290.5500 301.9365 313.9747 348.9169 393.7325 406.6246 466.3323 524.2821 528.0427 543.4380 563.8318 641.3549 669.4236 683.4985 697.1037 769.1875 773.7910 776.9891 778.4372 788.4287 879.3895 952.3028 987.3614 992.2066 1015.9758 1065.3372 1084.9177 1091.1434 1127.4108 1140.9670 1157.1296 1187.7477 1197.9670 1236.8130 1271.4757 1306.9693 1346.8986 1403.5715 1442.1220 1464.1408 1478.4169 1486.8447 1501.3219 1506.2610 1517.7236 1545.7243 1618.2889 1661.8028 2173.8518 2177.3963 2980.1383 2997.6187 3088.3817 3093.4311 3140.9253 3154.9562 3185.6205 3193.2172 3213.6569 3224.9130 3462.4250 3463.3427 4.4800 3.5163 3.7876 3.9546 3.3193 3.4466 2.3816 3.1155 1.7467 1.5703 4.0554 1.8903 3.0360 3.9627 3.9117 3.6570 3.9435 4.3873 5.5869 3.7499 3.5054 6.3641 6.3354 1.3242 1.3188 1.8914 3.2544 1.3258 1.3277 2.5122 1.5123 6.1193 2.3271 1.6212 1.3251 3.8138 1.4214 2.7143 1.2925 2.1461 1.4562 1.3733 1.3676 2.3197 3.6909 2.3030 4.7846 2.4894 1.1935 1.3365 1.0490 1.6866 1.0637 1.2201 1.3738 1.7052 5.6925 5.6332 5.8611 5.8853 1.0543 1.0509 1.0865 1.0817 1.1038 1.1003 1.0867 1.0905 1.0960 1.0938 1.1626 1.1621 0.0026 0.0115 0.0154 0.0307 0.0308 0.0375 0.0479 0.0808 0.0524 0.0655 0.2017 0.1015 0.1763 0.2842 0.3573 0.3563 0.5053 0.7105 0.9178 0.6525 0.6566 1.5423 1.6727 0.3645 0.3776 0.6593 1.1481 0.4716 0.4740 0.9201 0.6891 3.2697 1.3366 0.9404 0.8059 2.5502 0.9858 1.9040 0.9679 1.6460 1.1487 1.1415 1.1564 2.0907 3.5156 2.3178 5.1141 2.8894 1.4624 1.6881 1.3509 2.1968 1.4125 1.6310 1.8645 2.4004 8.7834 9.1657 16.3188 16.4397 5.5167 5.5639 6.1059 6.0987 6.4159 6.4527 6.4974 6.5514 6.6689 6.7025 8.2117 8.2129 0.6371 0.7454 4.6504 1.2268 4.1192 4.2228 6.5159 7.9552 0.9082 0.1022 3.1780 7.8376 1.8451 0.9698 1.5510 1.9296 3.2508 6.6173 11.4999 9.6513 15.6016 36.6523 31.1976 52.3961 64.6632 29.4210 10.8318 13.3900 65.4734 32.0078 2.7458 101.3510 29.4869 20.1986 0.9906 171.9310 25.6532 45.6109 20.9928 58.7330 89.1887 90.1764 7.5620 207.8430 193.3014 30.6095 42.9355 52.5970 32.9033 104.6392 8.9360 39.1746 18.7227 54.3035 38.4937 249.9575 102.1353 230.6787 56.5926 120.5770 117.2140 125.5556 47.0794 20.5998 18.0373 15.8906 5.4106 6.1666 24.7505 13.6447 63.7658 53.9423 0.00 -0.04 -0.12 0.00 -0.04 -0.08 -0.01 -0.02 -0.03 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 -0.02 -0.09 0.00 -0.06 -0.17 -0.01 -0.05 -0.10 0.00 0.02 0.01 0.01 -0.02 -0.11 0.00 0.02 0.08 0.00 -0.01 -0.02 0.09 -0.08 0.07 0.08 -0.14 0.02 0.09 -0.10 0.05 0.16 -0.07 0.13 0.00 0.10 0.17 -0.03 0.18 0.14 0.02 0.06 0.24 -0.01 0.13 0.22 -0.04 -0.10 -0.11 0.02 0.11 0.09 -0.11 -0.17 -0.20 -0.16 -0.24 -0.29 0.03 0.22 0.20 0.05 0.31 0.30 0.02 -0.02 0.00 0.03 -0.02 -0.09 0.01 -0.01 -0.09 -0.02 0.01 -0.03 -0.03 0.02 0.08 -0.01 0.01 0.09 0.05 -0.03 0.00 0.05 -0.03 -0.14 -0.06 0.03 0.16 -0.02 0.03 0.17 -0.06 0.02 -0.07 0.02 -0.01 -0.05 0.06 -0.02 -0.16 0.18 -0.05 -0.25 -0.02 0.02 -0.27 0.12 -0.05 -0.05 -0.20 0.07 0.12 -0.30 0.14 0.13 -0.14 0.00 0.27 -0.28 0.13 0.09 0.11 -0.03 0.01 -0.04 -0.01 0.00 0.23 -0.03 0.10 0.33 -0.04 0.18 -0.08 0.01 0.07 -0.13 0.02 0.13 -0.06 -0.01 -0.03 -0.04 -0.10 -0.15 -0.03 -0.10 -0.11 -0.01 -0.04 0.01 -0.03 0.08 0.17 -0.07 0.09 0.15 -0.08 -0.02 -0.06 -0.05 -0.17 -0.25 -0.02 0.17 0.30 -0.09 0.18 0.28 0.07 -0.07 -0.03 -0.02 -0.04 -0.09 -0.04 -0.05 0.08 -0.02 -0.07 0.05 -0.05 0.07 0.14 -0.14 -0.12 0.11 0.14 -0.09 -0.10 0.09 -0.13 -0.04 0.19 0.03 -0.15 0.19 -0.18 -0.17 -0.01 0.03 -0.04 0.01 0.04 -0.03 0.03 0.10 0.04 0.06 0.18 0.11 0.04 0.15 0.08 0.06 0.25 0.17 -0.10 0.06 0.05 -0.10 0.03 0.06 -0.07 -0.01 0.00 -0.04 -0.01 -0.04 -0.04 -0.01 -0.09 -0.07 0.03 -0.04 -0.13 0.10 0.11 -0.12 0.04 0.11 -0.02 -0.02 -0.16 -0.07 0.04 -0.07 -0.01 -0.02 -0.01 -0.07 -0.03 0.00 -0.01 -0.08 0.04 -0.04 -0.12 0.01 0.00 -0.07 0.07 -0.01 -0.09 0.06 0.00 0.04 0.04 0.01 0.10 0.00 -0.02 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