Gaussian 16 GINC-PAULA09 MR11XIBY Title AS64L-G16RevC.02 18-Apr-2025 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 23 23 60 61 579 (5D, 7F) def2TZVPP 63 63 C1[X(C9H9BF3I)] C1[X(C9H9BF3I)] UM062X def2TZVPP FTS # opt=(ts,noeigentest,calcfc,maxstep=8) freq=noraman m062x/def2tzvpp pop=npa empiricaldispersion=gd3 scf=(maxconventionalcycles=150,xqc) guess=mix 302.8069796 -1 2 AuxInfo=1/0/N:5,4,6,3,1,2,20,21,22,23;15,13,10,9/E:(8,9,10);/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.4;1.3,2.3/rA:23nC3C3C3C3C3C2HHICHHC3HC3HHHHB4FFF/rB:s1;s2;s3;s4;s1s5;s1;s5;;s9;s10;s10;s10;s13;s13;s15;s15;s4;s3;s2;s20;s20;s20;/rC:-1.2305,1.636,-.0138;-2.5876,1.8378,-.0039;-3.4336,.7159,-.0097;-2.9239,-.6059,-.024;-1.5151,-.7844,-.0341;-.7429,.3251,-.034;-.5488,2.4766,-.0071;-1.0986,-1.784,-.0423;2.0197,-.0086,-.0378;4.0036,-.14,.9331;3.8072,-.7898,1.7778;4.2087,.8762,1.2498;4.9811,-.6718,-.0327;4.8971,-1.7226,-.2843;5.9374,.0742,-.5731;6.0315,1.1273,-.3378;6.6592,-.3465,-1.2587;-3.5567,-1.3459,-.0265;-4.4012,.8243,-.003;-3.2264,3.359,.0154;-2.7876,4.0862,-1.1721;-4.6839,3.2747,.0236;-2.7728,4.0622,1.2119; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/mr11xiby-G16-13350226/Gau-102930.inp" -scrdir="/work/mr11xiby-G16-13350226/" Mem=44GB CPU=1-15,17-31,33-47,50,72-77 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/PhBF3_Allyliodid_I_PRC_TS_m06.chk # opt=(ts,noeigentest,calcfc,maxstep=8) freq=noraman m062x/def2tzvpp p 1/5=1,8=8,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=2,74=-55,124=31,140=1/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7/10=1,25=1/1,2,3,16 1/5=1,8=8,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-55,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 7//1,2,3,16 1/5=1,8=8,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 Title Add virtual bond connecting atoms I9 and C6 Dist= 5.26D+00. 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 1 1 1 2 2 3 3 4 4 5 5 6 9 10 10 10 13 13 15 15 20 20 20 2 6 7 3 20 4 19 5 18 6 8 9 10 11 12 13 14 15 16 17 21 22 23 1.3721 1.3988 1.0823 1.4051 1.65 1.4168 0.9737 1.42 0.9737 1.3518 1.083 2.7827 2.2126 1.0838 1.084 1.4734 1.0838 1.3277 1.0832 1.0808 1.46 1.46 1.46 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 9 9 9 11 11 12 10 10 14 13 13 16 2 2 2 21 21 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 10 10 10 10 10 10 13 13 13 15 15 15 20 20 20 20 20 20 6 7 7 3 20 20 4 19 19 5 18 18 6 8 8 5 9 9 10 11 12 13 12 13 13 14 15 15 16 17 17 21 22 23 22 23 23 118.8614 120.5787 120.5599 118.5583 121.2382 120.2035 121.8945 120.6226 117.4829 118.3086 118.3769 123.3145 117.6174 119.8422 122.5404 124.7577 117.2862 117.9502 153.7246 102.4244 104.0142 109.1882 111.6311 114.5011 113.8529 116.7893 122.8068 120.4002 121.3584 121.3701 117.2692 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 6 6 7 7 2 2 7 7 1 1 20 20 1 1 1 3 3 3 2 2 19 19 3 3 18 18 4 4 8 8 1 5 6 6 6 9 9 11 11 12 12 10 10 14 14 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 9 9 9 10 10 10 10 10 10 13 13 13 13 2 2 2 2 6 6 6 6 3 3 3 3 20 20 20 20 20 20 4 4 4 4 5 5 5 5 6 6 6 6 9 9 10 10 10 13 13 13 13 13 13 15 15 15 15 3 20 3 20 5 9 5 9 4 19 4 19 21 22 23 21 22 23 5 18 5 18 6 8 6 8 1 9 1 9 10 10 11 12 13 14 15 14 15 14 15 16 17 16 17 0.2207 -179.8149 -179.8425 0.1218 -0.5518 -179.6459 179.5114 0.4174 0.0699 -179.9965 -179.8948 0.0388 60.027 -179.973 -59.973 -120.0092 -0.0092 119.9908 -0.0761 179.9369 179.9883 0.0013 -0.2143 179.8308 179.772 -0.1829 0.5392 179.6278 -179.5072 -0.4186 82.8117 -96.3457 45.6892 -70.6726 167.4453 -71.9016 108.7934 42.2376 -137.0674 172.3624 -6.9427 -1.137 178.2934 179.5823 -0.9873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 662 A 579 A 925 662 949.4791909272 23 1.00e+00 60 F Berny optimization. saddle point Step number 73 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01458 0.00001 0.00016 0.00040 0.00411 0.00442 0.01381 0.01558 0.01806 0.01988 0.02137 0.02225 0.02377 0.02677 0.02829 0.03077 0.03621 0.03843 0.03906 0.04248 0.05121 0.07949 0.08978 0.09015 0.10138 0.10174 0.10529 0.11009 0.11312 0.11427 0.12134 0.12525 0.13013 0.13298 0.14957 0.15214 0.15825 0.15892 0.17110 0.17885 0.18112 0.19824 0.23437 0.24454 0.27235 0.30004 0.33938 0.34402 0.35545 0.35816 0.35920 0.35954 0.36145 0.36270 0.36823 0.38262 0.39779 0.42768 0.50651 0.53262 0.59034 0.64150 0.66503 3.389961367e-10 -1.16745892e-08 Linear search 1 2 3 0.00032445 0.00000148 0.00000000 0.00000038 0.00000000 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 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 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 2.65272 2.58876 2.04579 2.64197 3.10455 2.62325 2.04866 2.64189 2.04933 2.58732 2.04452 4.97822 4.25031 2.04993 2.05053 2.77915 2.05113 2.51247 2.04752 2.04330 2.65656 2.65898 2.65898 2.05048 2.08745 2.14525 2.05127 2.11778 2.11413 2.14027 2.06132 2.08159 2.09546 2.10498 2.08274 2.01522 2.12970 2.13827 2.21367 2.06040 2.00910 3.11182 1.78537 1.83147 1.91745 1.94492 1.98679 1.98063 2.02687 2.17204 2.08391 2.11375 2.12125 2.04812 1.91715 1.91160 1.91169 1.91273 1.91279 1.89775 -0.00055 3.14132 3.14154 0.00022 0.00132 -3.13292 -3.14078 0.00816 0.00004 -3.14121 3.14136 0.00011 -0.00170 2.09989 -2.10342 3.14017 -1.04142 1.03846 -0.00018 -3.14153 3.14107 -0.00028 0.00079 -3.14147 -3.14104 -0.00012 -0.00143 3.13300 3.14084 -0.00791 -1.38492 1.76317 1.74180 -0.29044 -2.42554 -1.20989 1.90251 0.78017 -2.39061 3.02934 -0.14145 0.01054 -3.11849 3.12206 -0.00697 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 -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 0.00000 0.00001 -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 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00013 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00001 -0.00003 0.00004 0.00002 -0.00002 0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00005 -0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00022 -0.00018 -0.00021 -0.00022 -0.00017 -0.00020 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00003 0.00005 0.00003 0.00004 0.01232 0.01231 -0.01209 -0.01208 -0.01209 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00013 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00001 -0.00003 0.00004 0.00002 -0.00002 0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00005 -0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00022 -0.00018 -0.00021 -0.00022 -0.00017 -0.00020 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00003 0.00005 0.00003 0.00004 0.01232 0.01231 -0.01209 -0.01208 -0.01209 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 2.65272 2.58874 2.04579 2.64196 3.10451 2.62326 2.04865 2.64188 2.04932 2.58732 2.04452 4.97820 4.25031 2.04993 2.05053 2.77915 2.05113 2.51247 2.04752 2.04330 2.65654 2.65897 2.65900 2.05048 2.08744 2.14526 2.05128 2.11776 2.11415 2.14026 2.06134 2.08159 2.09546 2.10499 2.08274 2.01523 2.12969 2.13826 2.21366 2.06038 2.00912 3.11196 1.78535 1.83148 1.91745 1.94492 1.98679 1.98063 2.02687 2.17204 2.08391 2.11375 2.12126 2.04811 1.91712 1.91162 1.91166 1.91277 1.91280 1.89774 -0.00052 3.14135 3.14155 0.00024 0.00129 -3.13297 -3.14081 0.00812 0.00004 -3.14123 3.14135 0.00008 -0.00192 2.09971 -2.10363 3.13996 -1.04159 1.03826 -0.00018 -3.14154 3.14109 -0.00028 0.00078 -3.14149 -3.14104 -0.00012 -0.00140 3.13304 3.14087 -0.00787 -1.37260 1.77548 1.72971 -0.30253 -2.43763 -1.20989 1.90251 0.78015 -2.39063 3.02932 -0.14146 0.01054 -3.11848 3.12205 -0.00697 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000931 0.000324 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.667788e-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 1 1 1 2 2 3 3 4 4 5 5 6 9 10 10 10 13 13 15 15 20 20 20 2 6 7 3 20 4 19 5 18 6 8 9 10 11 12 13 14 15 16 17 21 22 23 1.4038 1.3699 1.0826 1.3981 1.6429 1.3882 1.0841 1.398 1.0845 1.3691 1.0819 2.6344 2.2492 1.0848 1.0851 1.4707 1.0854 1.3295 1.0835 1.0813 1.4058 1.4071 1.4071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 9 9 9 11 11 12 10 10 14 13 13 16 2 2 2 21 21 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 10 10 10 10 10 10 13 13 13 15 15 15 20 20 20 20 20 20 6 7 7 3 20 20 4 19 19 5 18 18 6 8 8 5 9 9 10 11 12 13 12 13 13 14 15 15 16 17 17 21 22 23 22 23 23 117.4839 119.6023 122.9138 117.5289 121.3401 121.1309 122.6285 118.1051 119.2665 120.0611 120.6066 119.3323 115.4638 122.0225 122.5136 126.8337 118.0522 115.1128 178.2943 102.294 104.9354 109.8616 111.4357 113.8344 113.4817 116.1312 124.4489 119.3992 121.109 121.539 117.3484 109.8443 109.5268 109.5316 109.5912 109.5946 108.7333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 6 6 7 7 2 2 7 7 1 1 20 20 1 1 1 3 3 3 2 2 19 19 3 3 18 18 4 4 8 8 1 5 6 6 6 9 9 11 11 12 12 10 10 14 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 9 9 9 10 10 10 10 10 10 13 13 13 2 2 2 2 6 6 6 6 3 3 3 3 20 20 20 20 20 20 4 4 4 4 5 5 5 5 6 6 6 6 9 9 10 10 10 13 13 13 13 13 13 15 15 15 3 20 3 20 5 9 5 9 4 19 4 19 21 22 23 21 22 23 5 18 5 18 6 8 6 8 1 9 1 9 10 10 11 12 13 14 15 14 15 14 15 16 17 16 -0.0313 179.9844 179.9969 0.0126 0.0757 -179.5031 -179.9535 0.4678 0.0026 -179.9781 179.987 0.0063 -0.0975 120.3148 -120.517 179.9188 -59.6689 59.4993 -0.0104 -179.9967 179.97 -0.0162 0.0455 -179.9932 -179.9681 -0.0068 -0.0818 179.5076 179.9571 -0.4534 -79.3503 101.022 99.7977 -16.6411 -138.9733 -69.3215 109.0059 44.7004 -136.9721 173.5681 -8.1044 0.6041 -178.676 178.8806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.8069796 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4.00034 4.00533 4.01444 4.02228 4.02457 4.06254 4.06823 4.09031 4.10102 4.14172 4.14252 4.14696 4.16048 4.17567 4.19124 4.19701 4.20000 4.22489 4.22610 4.25081 4.25404 4.27957 4.28177 4.31454 4.33040 4.34446 4.35840 4.37213 4.37534 4.39621 4.39716 4.41710 4.43554 4.45875 4.46732 4.49036 4.49744 4.52015 4.54732 4.56101 4.56560 4.60778 4.61031 4.63228 4.64432 4.65956 4.66325 4.70434 4.74273 4.75293 4.77362 4.79529 4.81844 4.84105 4.85725 4.86226 4.89136 4.91948 4.92661 4.94988 4.96834 5.01663 5.02883 5.06104 5.07230 5.13486 5.13529 5.13678 5.17765 5.24277 5.32556 5.33901 5.36511 5.37705 5.41319 5.41527 5.42326 5.43695 5.50393 5.50567 5.51268 5.56555 5.59099 5.64086 5.65313 5.68358 5.76641 5.82651 5.90079 5.97538 6.01739 6.18255 6.30596 6.61661 7.09828 7.12192 7.12774 7.13038 7.13390 7.13579 7.13857 7.14075 7.14528 7.19283 7.22314 7.23911 7.24277 7.25904 7.26773 7.41218 7.41997 7.43270 7.44364 7.50552 7.52629 8.52230 8.55253 8.57077 8.66017 8.68169 8.72418 8.94405 8.95775 8.97996 8.98297 9.02699 9.05432 9.06536 9.07470 9.10474 15.54943 22.72670 23.03463 23.14728 23.29350 23.32420 23.37986 23.51337 23.77237 24.10339 34.61995 34.63499 34.86961 43.08958 57.32883 57.44921 57.54467 117.71750 2-A. -16.6622 4.2423 0.6647 17.2066 -184.0452 -112.0626 -112.1644 21.5215 -1.8436 -0.3755 -47.9544 24.0281 23.9263 21.5215 -1.8436 -0.3755 -395.5858 1.9190 2.1245 -56.3423 93.1626 -4.1578 -39.2958 0.0022 0.5308 -0.5257 -9196.5052 -1068.7158 -291.9731 232.8783 83.4558 -11.2678 -3.8194 -8.2346 0.3149 -1492.1126 -1341.2441 -257.4867 11.8181 -0.2133 -12.8394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.8069796 AuxInfo=1/0/N:5,4,6,3,1,2,20,21,22,23;15,13,10,9/E:(8,9,10);/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.4;1.3,2.3/rA:23nC3C3C3C3C3C2HHICHHC3HC3HHHHB4FFF/rB:s1;s2;s3;s4;s1s5;s1;s5;;s9;s10;s10;s10;s13;s13;s15;s15;s4;s3;s2;s20;s20;s20;/rC:-1.256,1.8061,.3699;-2.6533,1.7853,.2372;-3.2256,.6794,-.3983;-2.4692,-.3753,-.8909;-1.0773,-.3592,-.7613;-.5573,.7404,-.1328;-.7774,2.6464,.8565;-.4572,-1.1639,-1.1335;2.0648,.7468,.1219;4.3073,.794,.2872;4.4646,1.5017,1.0942;4.6494,1.1928,-.6622;4.8158,-.5559,.5732;4.5899,-.9533,1.5577;5.4887,-1.3056,-.2946;5.7135,-.9436,-1.2907;5.8231,-2.3021,-.0409;-2.9477,-1.2174,-1.3786;-4.3041,.6539,-.5062;-3.584,3.0137,.8062;-2.7696,3.9945,1.3987;-4.3117,3.5829,-.2551;-4.4907,2.5144,1.7593; 0.000000 1.403760 0.000000 2.395687 1.398070 0.000000 2.796392 2.444272 1.388164 0.000000 2.449504 2.842479 2.413659 1.398027 0.000000 1.369912 2.371108 2.682268 2.339863 1.369149 0.000000 1.082586 2.154975 3.381977 3.878946 3.426555 2.158786 0.000000 3.423279 3.924189 3.406220 2.174645 1.081914 2.153487 4.310588 0.000000 3.494400 4.832367 5.316353 4.779308 3.446148 2.634363 3.496632 3.403947 0.000000 5.655206 7.031027 7.564992 6.976910 5.605719 4.882991 5.441531 5.343487 2.249166 0.000000 5.774237 7.174874 7.876777 7.452619 6.133418 5.225331 5.370793 6.024295 2.697131 1.084779 0.000000 6.026176 7.381685 7.896191 7.292896 5.934147 5.253028 5.819813 5.643901 2.737550 1.085095 1.792910 0.000000 6.518229 7.834683 8.193631 7.432944 6.045581 5.572171 6.451368 5.575610 3.077208 1.470661 2.151494 2.147555 0.000000 6.572626 7.855437 8.220408 7.494107 6.152117 5.676255 6.500619 5.723675 3.365735 2.178771 2.501531 3.088205 1.085411 0.000000 7.457515 8.725160 8.938170 8.034304 6.650279 6.384806 7.497193 6.006475 4.013606 2.478437 3.295247 2.661132 1.329543 2.088687 0.000000 7.674094 8.932211 9.129004 8.212189 6.836444 6.595359 7.722118 6.176632 4.262170 2.736177 3.636945 2.468101 2.104815 3.062006 1.083502 0.000000 8.195062 9.414531 9.533986 8.555589 7.204832 7.069229 8.298212 6.475453 4.842236 3.462861 4.195636 3.738699 2.107315 2.428079 1.081269 1.849201 0.000000 3.880824 3.422549 2.153131 1.084458 2.148471 3.331547 4.963390 2.503121 5.588777 7.710831 8.273498 8.002426 8.032436 8.093697 8.506245 8.665988 8.938303 0.000000 3.374330 2.134924 1.084104 2.138621 3.391663 3.766372 4.273701 4.300713 6.400403 8.649026 8.953740 8.971047 9.262923 9.270715 9.989137 10.174432 10.560020 2.470324 0.000000 2.658664 1.642858 2.651129 3.950684 4.485224 3.900135 2.830943 5.567006 6.125011 8.213975 8.194421 8.559256 9.129849 9.116747 10.108512 10.319918 10.838315 4.804237 2.794599 0.000000 2.852866 2.498646 3.798355 4.942400 5.146315 4.222509 2.465782 6.194214 5.962319 7.846116 7.657682 8.193830 8.884101 8.869545 9.957814 10.177480 10.749632 5.908416 4.140427 1.405790 0.000000 3.589636 2.494821 3.103324 4.412043 5.124268 4.710744 3.821520 6.177464 6.988952 9.075252 9.120055 9.283343 10.056283 10.153959 10.952062 11.048394 11.721523 5.115270 2.939790 1.407070 2.298390 0.000000 3.591051 2.494895 3.102111 4.411336 5.124682 4.711616 3.823703 6.177953 6.984244 9.084715 9.036860 9.547349 9.871458 9.722323 10.881139 11.197589 11.524499 5.114069 2.937503 1.407070 2.298438 2.287226 0.000000 C9H9BF3I(1-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.8069796 AuxInfo=1/0/N:5,4,6,3,1,2,20,21,22,23;15,13,10,9/E:(8,9,10);/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.4;1.3,2.3/rA:23nC3C3C3C3C3C2HHICHHC3HC3HHHHB4FFF/rB:s1;s2;s3;s4;s1s5;s1;s5;;s9;s10;s10;s10;s13;s13;s15;s15;s4;s3;s2;s20;s20;s20;/rC:1.5761,-.2222,-.0166;2.8838,.287,.0189;3.0365,1.6767,.0169;1.9566,2.5482,-.0184;.6523,2.0462,-.054;.5467,.6811,-.0499;1.4191,-1.2933,-.0162;-.212,2.6962,-.0821;-1.9172,-.2498,-.0967;-4.0141,-1.0565,-.2022;-3.8923,-2.0663,.1749;-4.2615,-1.0549,-1.2587;-4.9118,-.2226,.6111;-4.7719,-.2773,1.6861;-5.8354,.5944,.114;-5.9862,.6843,-.9552;-6.457,1.203,.7562;2.113,3.6214,-.0189;4.0424,2.08,.0438;4.1884,-.7107,.0609;3.7644,-2.0511,.0568;5.0013,-.4696,-1.062;4.9378,-.4564,1.2243; 1.3147479 0.1543717 0.1430277 0.7728 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.71D-14 1.39D-09 XBig12= 2.37D-01 1.36D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.71D-14 1.39D-09 XBig12= 4.50D-02 4.68D-02. 66 vectors produced by pass 2 Test12= 8.71D-14 1.39D-09 XBig12= 1.83D-03 4.57D-03. 66 vectors produced by pass 3 Test12= 8.71D-14 1.39D-09 XBig12= 4.33D-05 1.48D-03. 66 vectors produced by pass 4 Test12= 8.71D-14 1.39D-09 XBig12= 9.64D-07 1.72D-04. 66 vectors produced by pass 5 Test12= 8.71D-14 1.39D-09 XBig12= 1.54D-08 1.31D-05. 66 vectors produced by pass 6 Test12= 8.71D-14 1.39D-09 XBig12= 1.47D-10 1.32D-06. 50 vectors produced by pass 7 Test12= 8.71D-14 1.39D-09 XBig12= 1.29D-12 1.11D-07. 15 vectors produced by pass 8 Test12= 8.71D-14 1.39D-09 XBig12= 1.18D-14 7.35D-09. 5 vectors produced by pass 9 Test12= 8.71D-14 1.39D-09 XBig12= 1.94D-15 5.50D-09. 4 vectors produced by pass 10 Test12= 8.71D-14 1.39D-09 XBig12= 2.68D-15 4.29D-09. 2 vectors produced by pass 11 Test12= 8.71D-14 1.39D-09 XBig12= 1.58D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 538 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 268.628 27.893 209.554 -3.021 1.419 146.633 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H H I C H H C H C H H H H B F F F 13 13 13 13 13 13 1 1 127 13 1 1 13 1 13 1 1 1 1 11 19 19 19 0.00611 0.02177 -0.00561 0.03804 0.01124 0.35828 0.00713 0.01052 0.00108 0.06493 -0.00264 -0.00197 -0.00515 0.00037 0.00923 -0.00093 -0.00078 0.00202 0.00116 0.00604 0.00054 0.00158 0.00047 6.86736 24.47621 -6.30335 42.76983 12.63274 402.77760 31.87575 47.01091 0.97258 72.99397 -11.80952 -8.81009 -5.78541 1.66369 10.37784 -4.14248 -3.50285 9.03033 5.19940 8.66262 2.28047 6.62838 1.98526 2.45044 8.73372 -2.24919 15.26134 4.50768 143.72106 11.37406 16.77466 0.34704 26.04606 -4.21393 -3.14366 -2.06438 0.59364 3.70307 -1.47814 -1.24990 3.22225 1.85528 3.09104 0.81373 2.36517 0.70839 2.29070 8.16439 -2.10257 14.26648 4.21383 134.35215 10.63261 15.68115 0.32442 24.34817 -3.93923 -2.93873 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3.86173 3.86593 3.87099 3.88515 3.88788 3.89161 3.91430 3.92201 3.92882 3.93431 3.95870 3.96135 3.96942 3.99348 3.99496 4.00876 4.01651 4.02369 4.02860 4.04587 4.07121 4.08708 4.11182 4.12141 4.15430 4.16336 4.16479 4.17683 4.18865 4.20150 4.20490 4.22821 4.23928 4.25507 4.25804 4.26049 4.31140 4.31789 4.32566 4.33151 4.33845 4.36321 4.37682 4.38255 4.39120 4.39694 4.40739 4.43050 4.43668 4.46118 4.49138 4.50909 4.53574 4.54322 4.56449 4.58343 4.61657 4.63767 4.65505 4.65843 4.66236 4.67437 4.68916 4.71901 4.73516 4.77909 4.80548 4.81134 4.82186 4.83555 4.85152 4.89366 4.91163 4.94203 4.94845 4.96062 4.98168 5.00846 5.02381 5.06521 5.07511 5.14413 5.18454 5.23382 5.25412 5.28114 5.32096 5.33178 5.33796 5.34595 5.37756 5.42525 5.42964 5.43359 5.48704 5.51350 5.55951 5.58766 5.62874 5.65049 5.66014 5.67723 5.82877 5.87196 5.95110 6.06550 6.30084 6.42447 7.08511 7.11641 7.12317 7.12384 7.12681 7.12813 7.13255 7.13574 7.14182 7.21979 7.24905 7.27132 7.27864 7.29946 7.31114 7.43677 7.45513 7.48924 7.49552 7.57931 7.60286 8.53924 8.56289 8.58251 8.69138 8.71384 8.76034 8.97867 8.99624 9.02464 9.04396 9.07192 9.08184 9.09076 9.13095 9.15745 15.90435 22.69988 23.04960 23.14801 23.28411 23.32435 23.36515 23.44831 23.77210 24.02243 34.61114 34.65281 34.89142 43.13153 57.36915 57.50292 57.62831 117.73366 2-A. ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0216 0.0055 0.9998 0.3376 0.9413 0.0022 0.941 -0.3376 0.0222 -0.0891 -0.0159 0.105 -11.958 -2.137 14.095 -4.267 -0.762 5.029 -3.989 -0.713 4.702 1 C 13 -0.1184 0.9929 -0.0078 -0.028 0.0045 0.9996 0.9926 0.1186 0.0273 -0.0521 -0.0285 0.0805 -6.987 -3.82 10.807 -2.493 -1.363 3.856 -2.331 -1.274 3.605 2 C 13 -0.0298 0.0051 0.9995 -0.4056 0.9139 -0.0168 0.9136 0.4059 0.0251 -0.0406 0.0152 0.0254 -5.445 2.039 3.406 -1.943 0.728 1.215 -1.816 0.68 1.136 3 C 13 -0.376 0.9265 -0.0147 -0.026 0.0053 0.9996 0.9263 0.3762 0.0221 -0.0335 -0.0154 0.049 -4.501 -2.07 6.57 -1.606 -0.739 2.344 -1.501 -0.69 2.192 4 C 13 -0.0242 0.0098 0.9997 0.9447 -0.3268 0.026 0.327 0.945 -0.0014 -0.0847 -0.0137 0.0984 -11.362 -1.842 13.204 -4.054 -0.657 4.712 -3.79 -0.615 4.404 5 C 13 -0.3604 0.9327 -0.0149 -0.031 0.0039 0.9995 0.9323 0.3607 0.0275 -0.4508 -0.3211 0.7718 -60.487 -43.084 103.57 -21.583 -15.373 36.957 -20.176 -14.371 34.547 6 C 13 -0.0431 -0.0062 0.9991 0.8665 0.4975 0.0405 -0.4973 0.8674 -0.0161 -0.0106 -0.0085 0.0191 -5.678 -4.516 10.194 -2.026 -1.612 3.637 -1.894 -1.506 3.4 7 H 1 -0.0517 0.0016 0.9987 0.9719 0.2301 0.0499 -0.2297 0.9732 -0.0135 -0.0103 -0.0084 0.0187 -5.499 -4.475 9.974 -1.962 -1.597 3.559 -1.834 -1.493 3.327 8 H 1 0.9414 0.3371 0.0102 -0.0027 -0.0227 0.9997 -0.3372 0.9412 0.0204 -0.0549 0.0261 0.0288 -5.901 2.802 3.099 -2.105 1.0 1.106 -1.968 0.935 1.034 9 I 127 -0.3378 0.6697 0.6613 0.2206 -0.6267 0.7474 0.915 0.3984 0.064 -0.145 -0.1417 0.2867 -19.457 -19.014 38.471 -6.943 -6.785 13.727 -6.49 -6.342 12.833 10 C 13 -0.2011 0.317 0.9269 0.9788 0.0265 0.2033 0.0399 0.9481 -0.3156 -0.0186 -0.0032 0.0218 -9.919 -1.718 11.637 -3.539 -0.613 4.152 -3.309 -0.573 3.882 11 H 1 -0.402 0.9111 0.0913 0.8515 0.4087 -0.3286 0.3367 0.0544 0.94 -0.0177 -0.0037 0.0214 -9.427 -1.969 11.396 -3.364 -0.703 4.067 -3.145 -0.657 3.801 12 H 1 0.7077 0.7053 -0.0418 0.2713 -0.2167 0.9378 -0.6523 0.675 0.3447 -0.0433 0.0136 0.0297 -5.817 1.829 3.988 -2.076 0.653 1.423 -1.94 0.61 1.33 13 C 13 -0.0048 0.7785 -0.6276 0.7272 0.4335 0.5323 0.6864 -0.4538 -0.5682 -0.0027 -0.0019 0.0047 -1.458 -1.032 2.49 -0.52 -0.368 0.888 -0.486 -0.344 0.831 14 H 1 0.3679 -0.226 0.902 0.7194 -0.5455 -0.4301 0.5892 0.8071 -0.0381 -0.0457 -0.0414 0.0871 -6.135 -5.552 11.687 -2.189 -1.981 4.17 -2.046 -1.852 3.898 15 C 13 -0.5269 0.8041 0.2753 0.8406 0.5408 0.0295 0.1252 -0.247 0.9609 -0.0042 -0.0015 0.0057 -2.22 -0.807 3.027 -0.792 -0.288 1.08 -0.741 -0.269 1.01 16 H 1 0.4577 -0.3476 0.8184 0.604 0.797 7.0E-4 0.6525 -0.494 -0.5747 -0.0068 -7.0E-4 0.0075 -3.617 -0.391 4.007 -1.29 -0.139 1.43 -1.206 -0.13 1.337 17 H 1 -0.02 0.0013 0.9998 0.9439 -0.3298 0.0193 0.3297 0.9441 0.0053 -0.0049 -0.0035 0.0084 -2.606 -1.867 4.473 -0.93 -0.666 1.596 -0.869 -0.623 1.492 18 H 1 -0.0207 0.0063 0.9998 0.7372 -0.6754 0.0195 0.6754 0.7374 0.0093 -0.0025 7.0E-4 0.0019 -1.352 0.362 0.99 -0.482 0.129 0.353 -0.451 0.121 0.33 19 H 1 -0.0275 0.0063 0.9996 0.6214 0.7834 0.0121 0.783 -0.6214 0.0255 -0.0063 -0.0057 0.012 -1.087 -0.973 2.06 -0.388 -0.347 0.735 -0.362 -0.325 0.687 20 B 11 0.4627 0.8856 -0.0411 -0.0034 0.0481 0.9988 0.8865 -0.462 0.0253 -0.0035 -0.0034 0.0069 -1.777 -1.695 3.473 -0.634 -0.605 1.239 -0.593 -0.566 1.158 21 F 19 -0.0107 -0.5701 0.8215 0.5389 0.6887 0.485 0.8423 -0.4479 -0.2998 -0.0096 -0.0092 0.0189 -4.842 -4.631 9.473 -1.728 -1.653 3.38 -1.615 -1.545 3.16 22 F 19 -15.7074 2.7072 -0.2250 15.9406 -188.5652 -109.3308 -110.7297 15.7065 -0.7017 0.2302 -52.3566 26.8778 25.4788 15.7065 -0.7017 0.2302 -373.5204 -18.7012 -4.1938 -32.9490 61.9601 -9.0798 -45.2200 -15.0198 -1.1973 0.3187 -9348.8498 -944.7383 -253.9641 161.3726 17.5782 20.5461 -0.5020 8.3780 1.5276 -1436.1646 -1334.0170 -212.6128 12.2817 1.9873 -16.7376 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: 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0.75041 9.324E-9 5.091E-6 -26.0067721,7.7893036,18.2174685,25.6573164,8.4300792,-3.0878132 C01 [X(C9H9B1F3I1)] 5.525637 -2.8245376 -0.9062504 -0.000000548 -0.000001467 -0.000001801 -0.000001190 0.000001760 0.000002863 0.000012530 0.000008953 0.000006066 0.000011886 0.000007475 0.000004744 -0.000002027 0.000002603 0.000001473 -0.000005353 0.000006960 0.000002245 -0.000000454 0.000001808 -0.000000037 -0.000000330 -0.000000285 0.000000264 0.000004483 -0.000011023 -0.000004644 0.000000514 0.000005860 0.000003998 0.000000137 0.000000017 -0.000000082 -0.000000018 -0.000000605 0.000000364 -0.000002116 -0.000001348 0.000000148 0.000000237 0.000000143 0.000001033 -0.000000254 -0.000000303 0.000000954 -0.000000330 -0.000001245 0.000000843 0.000000166 -0.000000310 0.000001328 -0.000008146 -0.000013133 -0.000007407 -0.000016368 -0.000001561 -0.000002745 0.000008974 0.000010917 -0.000006075 0.000004668 -0.000006603 -0.000001499 -0.000002191 -0.000003546 -0.000003344 -0.000004273 -0.000005067 0.000001311 302.8069796 AuxInfo=1/0/N:5,4,6,3,1,2,20,21,22,23;15,13,10,9/E:(8,9,10);/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.4;1.3,2.3/rA:23nC3C3C3C3C3C2HHICHHC3HC3HHHHB4FFF/rB:s1;s2;s3;s4;s1s5;s1;s5;;s9;s10;s10;s10;s13;s13;s15;s15;s4;s3;s2;s20;s20;s20;/rC:-1.256,1.8061,.3699;-2.6533,1.7853,.2372;-3.2256,.6794,-.3983;-2.4692,-.3753,-.8909;-1.0773,-.3592,-.7613;-.5573,.7404,-.1328;-.7774,2.6464,.8565;-.4572,-1.1639,-1.1335;2.0648,.7468,.1219;4.3073,.794,.2872;4.4646,1.5017,1.0942;4.6494,1.1928,-.6622;4.8158,-.5559,.5732;4.5899,-.9533,1.5577;5.4887,-1.3056,-.2946;5.7135,-.9436,-1.2907;5.8231,-2.3021,-.0409;-2.9477,-1.2174,-1.3786;-4.3041,.6539,-.5062;-3.584,3.0137,.8062;-2.7696,3.9945,1.3987;-4.3117,3.5829,-.2551;-4.4907,2.5144,1.7593; Gaussian 16 GINC-PAULA09 MR11XIBY Title AS64L-G16RevC.02 63 C1[X(C9H9BF3I)] UM062X def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.8069796 AuxInfo=1/0/N:5,4,6,3,1,2,20,21,22,23;15,13,10,9/E:(8,9,10);/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.4;1.3,2.3/rA:23nC3C3C3C3C3C2HHICHHC3HC3HHHHB4FFF/rB:s1;s2;s3;s4;s1s5;s1;s5;;s9;s10;s10;s10;s13;s13;s15;s15;s4;s3;s2;s20;s20;s20;/rC:-1.256,1.8061,.3699;-2.6533,1.7853,.2372;-3.2256,.6794,-.3983;-2.4692,-.3753,-.8909;-1.0773,-.3592,-.7613;-.5573,.7404,-.1328;-.7774,2.6464,.8565;-.4572,-1.1639,-1.1335;2.0648,.7468,.1219;4.3073,.794,.2872;4.4646,1.5017,1.0942;4.6494,1.1928,-.6622;4.8158,-.5559,.5732;4.5899,-.9533,1.5577;5.4887,-1.3056,-.2946;5.7135,-.9436,-1.2907;5.8231,-2.3021,-.0409;-2.9477,-1.2174,-1.3786;-4.3041,.6539,-.5062;-3.584,3.0137,.8062;-2.7696,3.9945,1.3987;-4.3117,3.5829,-.2551;-4.4907,2.5144,1.7593; Title Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 2 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 1 1 1 2 2 3 3 4 4 5 5 6 9 10 10 10 13 13 15 15 20 20 20 2 6 7 3 20 4 19 5 18 6 8 9 10 11 12 13 14 15 16 17 21 22 23 1.4038 1.3699 1.0826 1.3981 1.6429 1.3882 1.0841 1.398 1.0845 1.3691 1.0819 2.6344 2.2492 1.0848 1.0851 1.4707 1.0854 1.3295 1.0835 1.0813 1.4058 1.4071 1.4071 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 9 9 9 11 11 12 10 10 14 13 13 16 2 2 2 21 21 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 10 10 10 10 10 10 13 13 13 15 15 15 20 20 20 20 20 20 6 7 7 3 20 20 4 19 19 5 18 18 6 8 8 5 9 9 10 11 12 13 12 13 13 14 15 15 16 17 17 21 22 23 22 23 23 117.4839 119.6023 122.9138 117.5289 121.3401 121.1309 122.6285 118.1051 119.2665 120.0611 120.6066 119.3323 115.4638 122.0225 122.5136 126.8337 118.0522 115.1128 178.2943 102.294 104.9354 109.8616 111.4357 113.8344 113.4817 116.1312 124.4489 119.3992 121.109 121.539 117.3484 109.8443 109.5268 109.5316 109.5912 109.5946 108.7333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 6 6 7 7 2 2 7 7 1 1 20 20 1 1 1 3 3 3 2 2 19 19 3 3 18 18 4 4 8 8 1 5 6 6 6 9 9 11 11 12 12 10 10 14 14 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 9 9 9 10 10 10 10 10 10 13 13 13 13 2 2 2 2 6 6 6 6 3 3 3 3 20 20 20 20 20 20 4 4 4 4 5 5 5 5 6 6 6 6 9 9 10 10 10 13 13 13 13 13 13 15 15 15 15 3 20 3 20 5 9 5 9 4 19 4 19 21 22 23 21 22 23 5 18 5 18 6 8 6 8 1 9 1 9 10 10 11 12 13 14 15 14 15 14 15 16 17 16 17 -0.0313 179.9844 179.9969 0.0126 0.0757 -179.5031 -179.9535 0.4678 0.0026 -179.9781 179.987 0.0063 -0.0975 120.3148 -120.517 179.9188 -59.6689 59.4993 -0.0104 -179.9967 179.97 -0.0162 0.0455 -179.9932 -179.9681 -0.0068 -0.0818 179.5076 179.9571 -0.4534 -79.3503 101.022 99.7977 -16.6411 -138.9733 -69.3215 109.0059 44.7004 -136.9721 173.5681 -8.1044 0.6041 -178.676 178.8806 -0.3996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01786 0.00001 0.00005 0.00085 0.00409 0.00435 0.01277 0.01584 0.01752 0.01939 0.02086 0.02175 0.02370 0.02518 0.02837 0.02907 0.03087 0.03768 0.03892 0.04186 0.04617 0.07680 0.09857 0.09924 0.10034 0.10436 0.10469 0.10754 0.10862 0.11231 0.11429 0.12128 0.12891 0.12962 0.14191 0.15558 0.16071 0.16661 0.17415 0.17488 0.18640 0.19709 0.25991 0.28337 0.29192 0.32477 0.33611 0.35314 0.35572 0.35655 0.35745 0.35912 0.36185 0.36196 0.36254 0.36605 0.40602 0.41043 0.41751 0.46001 0.48370 0.52072 0.63284 R12 R13 D39 D38 A20 1 -0.91716 0.33488 -0.11150 -0.10206 -0.06773 A21 A24 R16 A19 A25 Angle between quadratic step and forces= 88.86 degrees. 1 2 3 0.00319708 0.00001251 0.00000000 0.00002606 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.65272 2.58876 2.04579 2.64197 3.10455 2.62325 2.04866 2.64189 2.04933 2.58732 2.04452 4.97822 4.25031 2.04993 2.05053 2.77915 2.05113 2.51247 2.04752 2.04330 2.65656 2.65898 2.65898 2.05048 2.08745 2.14525 2.05127 2.11778 2.11413 2.14027 2.06132 2.08159 2.09546 2.10498 2.08274 2.01522 2.12970 2.13827 2.21367 2.06040 2.00910 3.11182 1.78537 1.83147 1.91745 1.94492 1.98679 1.98063 2.02687 2.17204 2.08391 2.11375 2.12125 2.04812 1.91715 1.91160 1.91169 1.91273 1.91279 1.89775 -0.00055 3.14132 3.14154 0.00022 0.00132 -3.13292 -3.14078 0.00816 0.00004 -3.14121 3.14136 0.00011 -0.00170 2.09989 -2.10342 3.14017 -1.04142 1.03846 -0.00018 -3.14153 3.14107 -0.00028 0.00079 -3.14147 -3.14104 -0.00012 -0.00143 3.13300 3.14084 -0.00791 -1.38492 1.76317 1.74180 -0.29044 -2.42554 -1.20989 1.90251 0.78017 -2.39061 3.02934 -0.14145 0.01054 -3.11849 3.12206 -0.00697 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 -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 0.00000 0.00001 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 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00004 0.00001 0.00005 -0.00001 0.00005 0.00001 0.00000 -0.00007 0.00005 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00003 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00012 -0.00003 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00004 -0.00008 0.00015 -0.00003 0.00016 0.00069 0.00036 0.00089 -0.00008 0.00016 -0.00030 -0.00005 -0.00015 -0.00040 -0.00068 -0.00092 -0.00781 -0.00791 -0.00796 -0.00727 -0.00736 -0.00742 0.00006 -0.00004 0.00030 0.00021 0.00003 -0.00007 0.00012 0.00003 -0.00001 -0.00025 0.00008 -0.00015 0.02603 0.02624 -0.02598 -0.02598 -0.02598 -0.00006 -0.00004 -0.00010 -0.00007 -0.00005 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00005 -0.00001 0.00005 0.00001 0.00000 -0.00007 0.00005 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00003 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00012 -0.00003 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00004 -0.00008 0.00015 -0.00003 0.00016 0.00069 0.00036 0.00089 -0.00008 0.00016 -0.00030 -0.00005 -0.00015 -0.00040 -0.00068 -0.00092 -0.00781 -0.00791 -0.00796 -0.00727 -0.00736 -0.00742 0.00006 -0.00004 0.00030 0.00021 0.00003 -0.00007 0.00012 0.00003 -0.00001 -0.00025 0.00008 -0.00015 0.02603 0.02624 -0.02598 -0.02598 -0.02598 -0.00006 -0.00004 -0.00010 -0.00007 -0.00005 -0.00003 -0.00002 -0.00002 0.00001 0.00001 2.65272 2.58875 2.04579 2.64196 3.10451 2.62326 2.04871 2.64188 2.04938 2.58732 2.04452 4.97815 4.25036 2.04993 2.05053 2.77914 2.05113 2.51248 2.04752 2.04330 2.65654 2.65898 2.65901 2.05048 2.08745 2.14525 2.05128 2.11777 2.11413 2.14026 2.06134 2.08158 2.09545 2.10498 2.08275 2.01523 2.12968 2.13827 2.21366 2.06038 2.00912 3.11170 1.78533 1.83145 1.91744 1.94493 1.98681 1.98064 2.02687 2.17205 2.08391 2.11375 2.12126 2.04811 1.91712 1.91162 1.91164 1.91265 1.91294 1.89773 -0.00039 -3.14118 -3.14128 0.00111 0.00124 -3.13276 -3.14108 0.00811 -0.00011 3.14158 3.14069 -0.00081 -0.00951 2.09198 -2.11138 3.13291 -1.04878 1.03104 -0.00013 -3.14158 3.14137 -0.00008 0.00082 -3.14154 -3.14091 -0.00009 -0.00144 3.13275 3.14093 -0.00807 -1.35890 1.78941 1.71582 -0.31642 -2.45152 -1.20995 1.90247 0.78007 -2.39069 3.02928 -0.14148 0.01053 -3.11850 3.12206 -0.00696 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.015167 0.003196 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.170131e-08 def2TZVPP (5D, 7F) 662 A 579 A 579 925 662 61 60 960.8537426503 23 23 23 1.00e+00 60 F 0.000000 1.403760 0.000000 2.395687 1.398070 0.000000 2.796392 2.444272 1.388164 0.000000 2.449504 2.842479 2.413659 1.398027 0.000000 1.369912 2.371108 2.682268 2.339863 1.369149 0.000000 1.082586 2.154975 3.381977 3.878946 3.426555 2.158786 0.000000 3.423279 3.924189 3.406220 2.174645 1.081914 2.153487 4.310588 0.000000 3.494400 4.832367 5.316353 4.779308 3.446148 2.634363 3.496632 3.403947 0.000000 5.655206 7.031027 7.564992 6.976910 5.605719 4.882991 5.441531 5.343487 2.249166 0.000000 5.774237 7.174874 7.876777 7.452619 6.133418 5.225331 5.370793 6.024295 2.697131 1.084779 0.000000 6.026176 7.381685 7.896191 7.292896 5.934147 5.253028 5.819813 5.643901 2.737550 1.085095 1.792910 0.000000 6.518229 7.834683 8.193631 7.432944 6.045581 5.572171 6.451368 5.575610 3.077208 1.470661 2.151494 2.147555 0.000000 6.572626 7.855437 8.220408 7.494107 6.152117 5.676255 6.500619 5.723675 3.365735 2.178771 2.501531 3.088205 1.085411 0.000000 7.457515 8.725160 8.938170 8.034304 6.650279 6.384806 7.497193 6.006475 4.013606 2.478437 3.295247 2.661132 1.329543 2.088687 0.000000 7.674094 8.932211 9.129004 8.212189 6.836444 6.595359 7.722118 6.176632 4.262170 2.736177 3.636945 2.468101 2.104815 3.062006 1.083502 0.000000 8.195062 9.414531 9.533986 8.555589 7.204832 7.069229 8.298212 6.475453 4.842236 3.462861 4.195636 3.738699 2.107315 2.428079 1.081269 1.849201 0.000000 3.880824 3.422549 2.153131 1.084458 2.148471 3.331547 4.963390 2.503121 5.588777 7.710831 8.273498 8.002426 8.032436 8.093697 8.506245 8.665988 8.938303 0.000000 3.374330 2.134924 1.084104 2.138621 3.391663 3.766372 4.273701 4.300713 6.400403 8.649026 8.953740 8.971047 9.262923 9.270715 9.989137 10.174432 10.560020 2.470324 0.000000 2.658664 1.642858 2.651129 3.950684 4.485224 3.900135 2.830943 5.567006 6.125011 8.213975 8.194421 8.559256 9.129849 9.116747 10.108512 10.319918 10.838315 4.804237 2.794599 0.000000 2.852866 2.498646 3.798355 4.942400 5.146315 4.222509 2.465782 6.194214 5.962319 7.846116 7.657682 8.193830 8.884101 8.869545 9.957814 10.177480 10.749632 5.908416 4.140427 1.405790 0.000000 3.589636 2.494821 3.103324 4.412043 5.124268 4.710744 3.821520 6.177464 6.988952 9.075252 9.120055 9.283343 10.056283 10.153959 10.952062 11.048394 11.721523 5.115270 2.939790 1.407070 2.298390 0.000000 3.591051 2.494895 3.102111 4.411336 5.124682 4.711616 3.823703 6.177953 6.984244 9.084715 9.036860 9.547349 9.871458 9.722323 10.881139 11.197589 11.524499 5.114069 2.937503 1.407070 2.298438 2.287226 0.000000 C9H9BF3I(1-,2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.8069796 AuxInfo=1/0/N:5,4,6,3,1,2,20,21,22,23;15,13,10,9/E:(8,9,10);/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.4;1.3,2.3/rA:23nC3C3C3C3C3C2HHICHHC3HC3HHHHB4FFF/rB:s1;s2;s3;s4;s1s5;s1;s5;;s9;s10;s10;s10;s13;s13;s15;s15;s4;s3;s2;s20;s20;s20;/rC:1.5761,-.2222,-.0166;2.8838,.287,.0189;3.0365,1.6767,.0169;1.9566,2.5482,-.0184;.6523,2.0462,-.054;.5467,.6811,-.0499;1.4191,-1.2933,-.0162;-.212,2.6962,-.0821;-1.9172,-.2498,-.0967;-4.0141,-1.0565,-.2022;-3.8923,-2.0663,.1749;-4.2615,-1.0549,-1.2587;-4.9118,-.2226,.6111;-4.7719,-.2773,1.6861;-5.8354,.5944,.114;-5.9862,.6843,-.9552;-6.457,1.203,.7562;2.113,3.6214,-.0189;4.0424,2.08,.0438;4.1884,-.7107,.0609;3.7644,-2.0511,.0568;5.0013,-.4696,-1.062;4.9378,-.4564,1.2243; 1.3147479 0.1543717 0.1430277 1 -970.554766820 0.7780 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.71D-14 1.39D-09 XBig12= 4.13D+02 9.96D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.71D-14 1.39D-09 XBig12= 3.75D+01 9.36D-01. 69 vectors produced by pass 2 Test12= 8.71D-14 1.39D-09 XBig12= 1.68D+00 2.05D-01. 69 vectors produced by pass 3 Test12= 8.71D-14 1.39D-09 XBig12= 6.30D-02 2.67D-02. 69 vectors produced by pass 4 Test12= 8.71D-14 1.39D-09 XBig12= 1.10D-03 3.76D-03. 69 vectors produced by pass 5 Test12= 8.71D-14 1.39D-09 XBig12= 1.37D-05 4.58D-04. 69 vectors produced by pass 6 Test12= 8.71D-14 1.39D-09 XBig12= 1.35D-07 3.10D-05. 51 vectors produced by pass 7 Test12= 8.71D-14 1.39D-09 XBig12= 1.16D-09 3.00D-06. 15 vectors produced by pass 8 Test12= 8.71D-14 1.39D-09 XBig12= 9.09D-12 2.74D-07. 3 vectors produced by pass 9 Test12= 8.71D-14 1.39D-09 XBig12= 7.89D-14 2.46D-08. 3 vectors produced by pass 10 Test12= 8.71D-14 1.39D-09 XBig12= 1.14D-14 7.83D-09. 1 vectors produced by pass 11 Test12= 8.71D-14 1.39D-09 XBig12= 1.70D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 556 with 72 vectors. Isotropic polarizability for W= 0.000000 184.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.376 12.823 152.236 1.814 -0.470 102.877 297.282 7.737 205.647 4.833 -2.099 142.887 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H H I C H H C H C H H H H B F F F 13 13 13 13 13 13 1 1 127 13 1 1 13 1 13 1 1 1 1 11 19 19 19 0.00201 0.01981 -0.00599 0.03228 0.00798 0.27904 0.00793 0.00848 0.00135 0.11082 -0.00403 -0.00307 -0.01232 0.00048 0.01218 -0.00120 -0.00104 0.00242 0.00155 0.00631 0.00040 0.00162 0.00159 2.26038 22.26648 -6.73008 36.28755 8.96663 313.69907 35.44060 37.90735 1.21534 124.58462 -18.01852 -13.70130 -13.85386 2.15836 13.69725 -5.37258 -4.65435 10.83694 6.94187 9.04692 1.67934 6.81217 6.70359 0.80656 7.94523 -2.40146 12.94830 3.19952 111.93563 12.64609 13.52629 0.43366 44.45489 -6.42945 -4.88897 -4.94340 0.77016 4.88752 -1.91707 -1.66079 3.86689 2.47703 3.22817 0.59923 2.43075 2.39201 0.75398 7.42730 -2.24491 12.10423 2.99095 104.63875 11.82171 12.64453 0.40539 41.55696 -6.01033 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-0.035522 -0.002053 0.061451 0.000900 -0.001695 0.003699 0.000587 -0.008619 -0.004281 -0.010597 -0.010138 0.004114 0.002931 0.001893 0.001217 0.001664 0.027339 0.000314 0.000183 -0.000799 0.025807 0.002551 0.008442 -0.001931 -0.002577 -0.004327 0.001249 -0.005356 0.000049 0.000074 0.000371 0.000234 -0.007089 0.008122 -0.001308 0.000536 -0.000182 0.000782 -0.000839 0.012643 -0.000370 -0.000358 -0.000226 0.009449 -0.012004 0.000117 0.005422 0.002093 -0.003066 -0.002292 0.004060 0.000058 -0.000012 -0.000285 -0.000114 0.003968 -0.004527 PT41433.100S 2025-04-18T14:39:23.000 -25.01993 -25.01700 -25.01699 -10.49219 -10.47809 -10.46515 -10.45200 -10.42920 -10.42730 -10.41434 -10.40724 -10.38566 -6.99800 -6.93419 -4.99165 -4.98064 -4.98050 -1.95963 -1.95530 -1.95518 -1.94636 -1.94636 -1.14815 -1.10604 -1.10312 -0.84103 -0.83038 -0.72850 -0.72035 -0.71225 -0.64575 -0.56982 -0.56507 -0.54543 -0.48101 -0.47260 -0.45954 -0.43404 -0.41011 -0.40061 -0.39701 -0.39264 -0.38839 -0.37868 -0.35314 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