Gaussian 16 GINC-PAULA05 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 FOpt # opt 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;9,11,13,16/E:(8,9,10);/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.4;1.3,2.3/rA:23nC3C3C3C3C3C2HHC3HC3HCHHIHHHB4FFF/rB:s1;s2;s3;s4;s1s5;s1;s5;;s9;s9;s11;s11;s13;s13;s13;s9;s4;s3;s2;s20;s20;s20;/rC:1.9445,-.0315,.2237;3.3218,.1193,-.0314;3.7824,1.3974,-.3902;2.9364,2.4969,-.497;1.5652,2.345,-.2391;1.143,1.0805,.1049;1.5629,-1.0125,.4953;.879,3.1748,-.3182;-1.8014,2.5957,.9159;-1.2218,2.2071,1.7439;-2.2173,1.7961,-.0572;-2.7821,2.2022,-.8921;-1.9389,.3435,-.0945;-1.4525,.0192,-1.0109;-1.3791,-.0064,.7702;-3.8055,-.7764,-.0763;-2.0039,3.6592,.8978;3.3303,3.4727,-.7786;4.849,1.532,-.5972;4.3576,-1.1481,.0865;3.6441,-2.3258,.3831;5.0571,-1.3122,-1.1258;5.2953,-.9016,1.1173; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/mr11xiby-G16-13350311/Gau-1803333.inp" -scrdir="/work/mr11xiby-G16-13350311/" Mem=44GB CPU=10-15,26-31,33-47,58-63,65-79,90-93 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/PhBF3_Allyliodid_DB_PRC_m06_2.chk # opt freq=noraman m062x/def2tzvpp pop=npa empiricaldispersion=gd3 scf 1/18=20,19=15,26=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=1,74=-55,124=31/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7//1,2,3,16 1/18=20,19=15,26=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 1/18=20,19=15,26=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 H15 and C6 Dist= 5.34D+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 9 9 11 11 13 13 13 20 20 20 2 6 7 3 20 4 19 5 18 6 8 15 10 11 17 12 13 14 15 16 21 22 23 1.4088 1.3759 1.0871 1.4052 1.6411 1.3914 1.0948 1.4034 1.0894 1.3768 1.0797 2.8258 1.0828 1.3263 1.0828 1.0868 1.4795 1.0869 1.0879 2.1768 1.4086 1.4092 1.4152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 10 10 11 9 9 12 11 11 11 14 14 15 6 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 9 9 11 11 11 13 13 13 13 13 13 15 20 20 20 20 20 20 6 7 7 3 20 20 4 19 19 5 18 18 6 8 8 5 15 15 11 17 17 12 13 13 14 15 16 15 16 16 13 21 22 23 22 23 23 117.8618 119.0178 123.1185 117.6494 121.4232 120.9274 122.6201 118.6471 118.7325 119.6309 120.5192 119.8499 116.4172 121.6199 121.9592 125.8194 100.8791 133.2978 120.8276 117.7302 121.4209 120.0886 123.4645 116.4408 113.4749 113.1132 110.0925 110.1168 103.7266 105.6108 98.5343 109.9471 109.9649 109.6331 109.5898 109.1402 108.5404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 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 10 10 17 17 9 9 9 12 12 12 11 14 16 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 9 11 11 11 11 11 11 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 15 15 11 11 11 11 13 13 13 13 13 13 15 15 15 3 20 3 20 5 15 5 15 4 19 4 19 21 22 23 21 22 23 5 18 5 18 6 8 6 8 1 15 1 15 13 13 12 13 12 13 14 15 16 14 15 16 6 6 6 -0.0003 179.9168 179.5169 -0.566 -0.2777 -179.6514 -179.7737 0.8526 0.0948 -179.6875 -179.8227 0.395 3.4282 124.1807 -116.5589 -176.6575 -55.9049 63.3555 0.0671 -179.9574 179.8493 -0.1753 -0.3115 -179.6245 179.7129 0.3999 0.4333 179.5882 179.7438 -1.1013 -128.1808 52.5169 -178.8358 0.2289 -0.557 178.5077 -124.9543 1.4197 119.3031 54.1418 -179.4841 -61.6008 -73.2575 54.8824 166.2732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 662 A 579 A 925 662 940.0892134632 23 1.00e+00 60 F Berny optimization. local minimum Step number 37 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00034 0.00117 0.00374 0.00506 0.00722 0.01309 0.01604 0.01973 0.02022 0.02087 0.02117 0.02207 0.02236 0.02308 0.02325 0.03154 0.03558 0.04637 0.06879 0.07383 0.10902 0.11192 0.12073 0.12411 0.14237 0.15698 0.15839 0.15999 0.16033 0.16077 0.16161 0.16564 0.17122 0.20278 0.20618 0.21877 0.22924 0.23241 0.23515 0.24782 0.25244 0.25986 0.33702 0.34582 0.34959 0.35165 0.35227 0.35322 0.35542 0.35697 0.35742 0.36788 0.38450 0.41087 0.42626 0.43351 0.44007 0.45068 0.46953 0.49543 0.52323 0.60580 -1.27907414e-10 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 2.65195 2.59313 2.04882 2.64340 3.09943 2.62460 2.04888 2.64175 2.04991 2.59051 2.04697 5.27932 2.04683 2.50366 2.04413 2.04936 2.80031 2.05026 2.04804 4.10815 2.65975 2.66016 2.66102 2.06487 2.07668 2.14163 2.04577 2.12099 2.11638 2.14011 2.06166 2.08141 2.09512 2.10138 2.08669 2.02431 2.12409 2.13478 2.19620 1.71524 2.32196 2.11422 2.05186 2.11665 2.10173 2.14912 2.03222 1.97827 1.97318 1.92015 1.92203 1.81307 1.84565 1.74888 1.91700 1.91508 1.91440 1.91295 1.90726 1.89698 -0.00365 3.12688 3.13368 -0.01898 0.00146 -2.84139 -3.13569 0.30463 0.00291 -3.13433 -3.12765 0.01830 0.15731 2.26128 -1.93921 -2.99579 -0.89182 1.19088 0.00022 -3.14059 3.13741 -0.00340 -0.00246 -3.13942 3.13835 0.00140 0.00166 2.73340 3.13859 -0.41286 -2.18789 1.28626 -3.11699 0.00707 -0.00879 3.11527 -2.18983 0.01322 2.07214 0.93487 3.13792 -1.08634 -1.27434 0.95839 2.90690 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00004 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00031 -0.00035 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00003 -0.00002 -0.00000 -0.00001 0.00000 0.00005 0.00000 0.00002 -0.00002 -0.00006 0.00009 -0.00004 0.00012 -0.00000 -0.00001 0.00004 0.00003 0.00017 0.00019 0.00019 0.00013 0.00014 0.00015 -0.00003 -0.00000 -0.00002 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00003 -0.00004 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00013 -0.00016 -0.00013 -0.00013 -0.00016 -0.00013 -0.00012 -0.00015 -0.00015 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00033 0.00029 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00004 -0.00002 0.00006 0.00018 0.00005 0.00017 0.00001 0.00003 -0.00001 0.00001 0.00026 0.00025 0.00025 0.00028 0.00027 0.00027 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00033 -0.00001 -0.00032 -0.00020 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00017 0.00020 0.00017 0.00017 0.00020 0.00017 0.00013 0.00015 0.00016 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00011 -0.00000 -0.00000 0.00000 0.00000 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00007 0.00000 -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 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 0.00027 0.00001 0.00028 0.00000 0.00001 0.00003 0.00004 0.00043 0.00044 0.00044 0.00040 0.00041 0.00041 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00035 0.00000 -0.00035 -0.00024 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00001 0.00000 0.00001 2.65196 2.59313 2.04882 2.64339 3.09943 2.62461 2.04888 2.64174 2.04991 2.59052 2.04697 5.27943 2.04683 2.50366 2.04413 2.04936 2.80031 2.05026 2.04804 4.10815 2.65975 2.66016 2.66102 2.06487 2.07668 2.14162 2.04577 2.12097 2.11639 2.14011 2.06166 2.08141 2.09512 2.10138 2.08669 2.02431 2.12409 2.13477 2.19619 1.71522 2.32189 2.11422 2.05186 2.11665 2.10173 2.14912 2.03222 1.97827 1.97318 1.92015 1.92202 1.81307 1.84565 1.74889 1.91700 1.91508 1.91440 1.91295 1.90726 1.89699 -0.00366 3.12685 3.13366 -0.01902 0.00146 -2.84112 -3.13568 0.30492 0.00292 -3.13431 -3.12762 0.01834 0.15775 2.26171 -1.93877 -2.99538 -0.89141 1.19129 0.00022 -3.14059 3.13740 -0.00340 -0.00246 -3.13942 3.13835 0.00139 0.00167 2.73304 3.13859 -0.41322 -2.18813 1.28630 -3.11699 0.00707 -0.00879 3.11526 -2.18979 0.01326 2.07218 0.93492 3.13796 -1.08630 -1.27433 0.95839 2.90691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.001201 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.289674e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 9 9 9 11 11 13 13 13 20 20 20 2 6 7 3 20 4 19 5 18 6 8 15 10 11 17 12 13 14 15 16 21 22 23 1.4034 1.3722 1.0842 1.3988 1.6401 1.3889 1.0842 1.398 1.0848 1.3708 1.0832 2.7937 1.0831 1.3249 1.0817 1.0845 1.4819 1.0849 1.0838 2.1739 1.4075 1.4077 1.4082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 9 9 12 11 11 11 14 14 15 6 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 9 9 11 11 11 13 13 13 13 13 13 15 20 20 20 20 20 20 6 7 7 3 20 20 4 19 19 5 18 18 6 8 8 5 15 15 11 17 17 12 13 13 14 15 16 15 16 16 13 21 22 23 22 23 23 118.3082 118.9851 122.7062 117.2139 121.5235 121.2595 122.6191 118.1246 119.2558 120.0413 120.4 119.5586 115.9843 121.7014 122.3137 125.8327 98.2758 133.0384 121.1356 117.5627 121.2753 120.4201 123.1353 116.4374 113.3465 113.0547 110.0164 110.1239 103.8811 105.7479 100.2035 109.8362 109.7261 109.6872 109.604 109.2781 108.6891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 17 17 9 9 9 12 12 12 11 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 9 11 11 11 11 11 11 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 15 15 11 11 11 11 13 13 13 13 13 13 15 15 3 20 3 20 5 15 5 15 4 19 4 19 21 22 23 21 22 23 5 18 5 18 6 8 6 8 1 15 1 15 13 13 12 13 12 13 14 15 16 14 15 16 6 6 -0.2091 179.1572 179.5464 -1.0873 0.0838 -162.7999 -179.662 17.4543 0.1668 -179.5837 -179.2013 1.0482 9.0133 129.5616 -111.1085 -171.6459 -51.0976 68.2323 0.0125 -179.9424 179.7603 -0.1946 -0.1409 -179.8753 179.8144 0.08 0.0952 156.612 179.8278 -23.6554 -125.3566 73.6974 -178.5902 0.405 -0.5035 178.4917 -125.468 0.7574 118.725 53.5643 179.7897 -62.2427 -73.0142 54.9117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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0.353 19 H 1 -0.0485 0.0485 0.9976 0.8098 0.5867 0.0109 -0.5848 0.8084 -0.0677 -0.0063 -0.0055 0.0119 -1.085 -0.95 2.035 -0.387 -0.339 0.726 -0.362 -0.317 0.679 20 B 11 0.6013 0.7011 0.3831 -0.2796 -0.2645 0.9229 0.7485 -0.6621 0.037 -0.0036 -0.0033 0.0069 -1.826 -1.642 3.468 -0.652 -0.586 1.237 -0.609 -0.548 1.157 21 F 19 -0.2351 -0.5904 0.7721 0.6242 0.5172 0.5855 0.745 -0.6196 -0.2469 -0.0094 -0.0087 0.018 -4.699 -4.358 9.057 -1.677 -1.555 3.232 -1.568 -1.454 3.021 22 F 19 -15.5956 5.6581 -0.4014 16.5951 -199.4757 -116.0037 -111.5135 21.7612 0.0615 0.4794 -57.1447 26.3273 30.8174 21.7612 0.0615 0.4794 -475.0615 -37.9600 -0.1837 -94.9682 93.6917 -8.8402 -73.5876 -23.0402 1.4735 5.8213 -9172.1922 -1602.6814 -266.1768 614.4255 5.9491 96.6384 -0.1538 3.7972 5.5122 -1624.7122 -1387.0614 -329.6519 -9.7278 4.9298 19.1667 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -970.5597682 0.761096 0. 0.750059 8.003E-9 1.504E-6 -43.016524,20.2603289,22.7561951,14.8949597,2.6710854,-0.2869377 C01 [X(C9H9B1F3I1)] -6.1865092 2.0864841 0.0405765 0.000001926 0.000001775 -0.000000806 -0.000000764 -0.000000705 -0.000001224 0.000000650 -0.000001324 -0.000002184 -0.000000423 -0.000000016 -0.000001926 0.000001398 -0.000000476 -0.000001337 -0.000003587 -0.000001682 0.000000936 -0.000000441 -0.000000309 0.000000554 0.000000037 -0.000000115 -0.000001174 0.000000320 0.000000285 0.000001184 0.000001558 0.000001072 0.000000637 0.000000010 0.000000629 0.000002151 -0.000000451 -0.000000092 0.000002207 0.000001930 0.000001271 0.000001502 -0.000001194 -0.000000074 0.000002514 0.000000020 0.000001005 0.000002226 -0.000000968 0.000000150 0.000004370 0.000000798 0.000000779 0.000000915 -0.000000078 -0.000000456 -0.000002912 -0.000000102 -0.000000548 -0.000002669 0.000000881 0.000001499 0.000002602 -0.000000821 -0.000000877 -0.000000774 -0.000000212 -0.000001427 -0.000003413 -0.000000490 -0.000000362 -0.000003378 302.8069796 AuxInfo=1/0/N:5,4,6,3,1,2,20,21,22,23;9,11,13,16/E:(8,9,10);/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.4;1.3,2.3/rA:23nC3C3C3C3C3C2HHC3HC3HCHHIHHHB4FFF/rB:s1;s2;s3;s4;s1s5;s1;s5;;s9;s9;s11;s11;s13;s13;s13;s9;s4;s3;s2;s20;s20;s20;/rC:1.9082,-.0168,-.0351;3.3031,.1276,-.0877;3.8063,1.4216,-.2582;2.9846,2.5357,-.3701;1.5955,2.3893,-.3134;1.1326,1.1096,-.1486;1.4869,-1.0081,.0889;.9295,3.2393,-.3997;-1.7655,2.6406,.7869;-1.0796,2.3629,1.5779;-2.2571,1.733,-.0437;-2.9251,2.0272,-.8457;-1.9245,.2915,.0427;-1.5393,-.1172,-.8856;-1.2516,.0594,.8599;-3.7262,-.8668,.4146;-2.0098,3.6891,.6815;3.4136,3.5232,-.5024;4.8818,1.5493,-.3078;4.305,-1.1626,.0602;3.5569,-2.3543,.0275;5.2389,-1.1621,-.9931;5.002,-1.0844,1.2812; Gaussian 16 GINC-PAULA05 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;9,11,13,16/E:(8,9,10);/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.4;1.3,2.3/rA:23nC3C3C3C3C3C2HHC3HC3HCHHIHHHB4FFF/rB:s1;s2;s3;s4;s1s5;s1;s5;;s9;s9;s11;s11;s13;s13;s13;s9;s4;s3;s2;s20;s20;s20;/rC:1.9082,-.0168,-.0351;3.3031,.1276,-.0877;3.8063,1.4216,-.2582;2.9846,2.5357,-.3701;1.5955,2.3893,-.3134;1.1326,1.1096,-.1486;1.4869,-1.0081,.0889;.9295,3.2393,-.3997;-1.7655,2.6406,.7869;-1.0796,2.3629,1.5779;-2.2571,1.733,-.0437;-2.9251,2.0272,-.8457;-1.9245,.2915,.0427;-1.5393,-.1172,-.8856;-1.2516,.0594,.8599;-3.7262,-.8668,.4146;-2.0098,3.6891,.6815;3.4136,3.5232,-.5024;4.8818,1.5493,-.3078;4.305,-1.1626,.0602;3.5569,-2.3543,.0275;5.2389,-1.1621,-.9931;5.002,-1.0844,1.2812; 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 9 9 11 11 13 13 13 20 20 20 2 6 7 3 20 4 19 5 18 6 8 15 10 11 17 12 13 14 15 16 21 22 23 1.4034 1.3722 1.0842 1.3988 1.6401 1.3889 1.0842 1.398 1.0848 1.3708 1.0832 2.7937 1.0831 1.3249 1.0817 1.0845 1.4819 1.0849 1.0838 2.1739 1.4075 1.4077 1.4082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 9 9 12 11 11 11 14 14 15 6 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 9 9 11 11 11 13 13 13 13 13 13 15 20 20 20 20 20 20 6 7 7 3 20 20 4 19 19 5 18 18 6 8 8 5 15 15 11 17 17 12 13 13 14 15 16 15 16 16 13 21 22 23 22 23 23 118.3082 118.9851 122.7062 117.2139 121.5235 121.2595 122.6191 118.1246 119.2558 120.0413 120.4 119.5586 115.9843 121.7014 122.3137 125.8327 98.2758 133.0384 121.1356 117.5627 121.2753 120.4201 123.1353 116.4374 113.3465 113.0547 110.0164 110.1239 103.8811 105.7479 100.2035 109.8362 109.7261 109.6872 109.604 109.2781 108.6891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 17 17 9 9 9 12 12 12 11 14 16 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 9 11 11 11 11 11 11 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 15 15 11 11 11 11 13 13 13 13 13 13 15 15 15 3 20 3 20 5 15 5 15 4 19 4 19 21 22 23 21 22 23 5 18 5 18 6 8 6 8 1 15 1 15 13 13 12 13 12 13 14 15 16 14 15 16 6 6 6 -0.2091 179.1572 179.5464 -1.0873 0.0838 -162.7999 -179.662 17.4543 0.1668 -179.5837 -179.2013 1.0482 9.0133 129.5616 -111.1085 -171.6459 -51.0976 68.2323 0.0125 -179.9424 179.7603 -0.1946 -0.1409 -179.8753 179.8144 0.08 0.0952 156.612 179.8278 -23.6554 -125.3566 73.6974 -178.5902 0.405 -0.5035 178.4917 -125.468 0.7574 118.725 53.5643 179.7897 -62.2427 -73.0142 54.9117 166.5532 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00041 0.00162 0.00365 0.00513 0.00714 0.01266 0.01592 0.01754 0.01885 0.01978 0.02221 0.02307 0.02443 0.02533 0.02876 0.03122 0.03339 0.04285 0.05506 0.06264 0.09638 0.09747 0.10048 0.10399 0.10417 0.10800 0.11054 0.11403 0.12109 0.12783 0.12875 0.13372 0.13687 0.15754 0.16189 0.16721 0.17182 0.17642 0.18351 0.18642 0.19632 0.25982 0.28179 0.29035 0.32398 0.33389 0.35428 0.35590 0.35616 0.35796 0.35847 0.36016 0.36270 0.36373 0.36631 0.40453 0.40902 0.41457 0.45953 0.48069 0.51904 0.65136 Angle between quadratic step and forces= 85.18 degrees. 1 2 0.00030485 0.00000010 0.00000009 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 2.65195 2.59313 2.04882 2.64340 3.09943 2.62460 2.04888 2.64175 2.04991 2.59051 2.04697 5.27932 2.04683 2.50366 2.04413 2.04936 2.80031 2.05026 2.04804 4.10815 2.65975 2.66016 2.66102 2.06487 2.07668 2.14163 2.04577 2.12099 2.11638 2.14011 2.06166 2.08141 2.09512 2.10138 2.08669 2.02431 2.12409 2.13478 2.19620 1.71524 2.32196 2.11422 2.05186 2.11665 2.10173 2.14912 2.03222 1.97827 1.97318 1.92015 1.92203 1.81307 1.84565 1.74888 1.91700 1.91508 1.91440 1.91295 1.90726 1.89698 -0.00365 3.12688 3.13368 -0.01898 0.00146 -2.84139 -3.13569 0.30463 0.00291 -3.13433 -3.12765 0.01830 0.15731 2.26128 -1.93921 -2.99579 -0.89182 1.19088 0.00022 -3.14059 3.13741 -0.00340 -0.00246 -3.13942 3.13835 0.00140 0.00166 2.73340 3.13859 -0.41286 -2.18789 1.28626 -3.11699 0.00707 -0.00879 3.11527 -2.18983 0.01322 2.07214 0.93487 3.13792 -1.08634 -1.27434 0.95839 2.90690 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00009 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00005 -0.00003 -0.00007 0.00002 0.00003 0.00004 0.00004 0.00001 0.00003 0.00004 0.00006 0.00071 0.00071 0.00072 0.00067 0.00067 0.00068 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00005 -0.00007 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00003 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 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00009 -0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00005 -0.00003 -0.00007 0.00002 0.00003 0.00004 0.00004 0.00001 0.00003 0.00004 0.00006 0.00071 0.00071 0.00072 0.00067 0.00067 0.00068 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00005 -0.00007 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00003 2.65196 2.59313 2.04882 2.64339 3.09942 2.62461 2.04888 2.64174 2.04991 2.59052 2.04697 5.27932 2.04683 2.50366 2.04413 2.04936 2.80031 2.05026 2.04804 4.10817 2.65975 2.66016 2.66102 2.06488 2.07668 2.14162 2.04577 2.12097 2.11639 2.14010 2.06166 2.08141 2.09512 2.10138 2.08669 2.02431 2.12409 2.13478 2.19618 1.71533 2.32188 2.11422 2.05186 2.11665 2.10173 2.14911 2.03222 1.97827 1.97318 1.92015 1.92203 1.81306 1.84565 1.74888 1.91700 1.91508 1.91441 1.91296 1.90725 1.89699 -0.00367 3.12683 3.13364 -0.01905 0.00148 -2.84137 -3.13566 0.30468 0.00292 -3.13430 -3.12761 0.01836 0.15802 2.26198 -1.93849 -2.99512 -0.89115 1.19156 0.00022 -3.14058 3.13739 -0.00341 -0.00246 -3.13941 3.13834 0.00140 0.00165 2.73341 3.13857 -0.41286 -2.18794 1.28619 -3.11698 0.00707 -0.00879 3.11527 -2.18982 0.01324 2.07215 0.93488 3.13794 -1.08633 -1.27437 0.95837 2.90687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.001475 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.656478e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 9 9 9 11 11 13 13 13 20 20 20 2 6 7 3 20 4 19 5 18 6 8 15 10 11 17 12 13 14 15 16 21 22 23 1.4034 1.3722 1.0842 1.3988 1.6401 1.3889 1.0842 1.398 1.0848 1.3708 1.0832 2.7937 1.0831 1.3249 1.0817 1.0845 1.4819 1.0849 1.0838 2.1739 1.4075 1.4077 1.4082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 9 9 12 11 11 11 14 14 15 6 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 9 9 11 11 11 13 13 13 13 13 13 15 20 20 20 20 20 20 6 7 7 3 20 20 4 19 19 5 18 18 6 8 8 5 15 15 11 17 17 12 13 13 14 15 16 15 16 16 13 21 22 23 22 23 23 118.3082 118.9851 122.7062 117.2139 121.5235 121.2595 122.6191 118.1246 119.2558 120.0413 120.4 119.5586 115.9843 121.7014 122.3137 125.8327 98.2758 133.0384 121.1356 117.5627 121.2753 120.4201 123.1353 116.4374 113.3465 113.0547 110.0164 110.1239 103.8811 105.7479 100.2035 109.8362 109.7261 109.6872 109.604 109.2781 108.6891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 17 17 9 9 9 12 12 12 11 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 9 11 11 11 11 11 11 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 15 15 11 11 11 11 13 13 13 13 13 13 15 15 3 20 3 20 5 15 5 15 4 19 4 19 21 22 23 21 22 23 5 18 5 18 6 8 6 8 1 15 1 15 13 13 12 13 12 13 14 15 16 14 15 16 6 6 -0.2091 179.1572 179.5464 -1.0873 0.0838 -162.7999 -179.662 17.4543 0.1668 -179.5837 -179.2013 1.0482 9.0133 129.5616 -111.1085 -171.6459 -51.0976 68.2323 0.0125 -179.9424 179.7603 -0.1946 -0.1409 -179.8753 179.8144 0.08 0.0952 156.612 179.8278 -23.6554 -125.3566 73.6974 -178.5902 0.405 -0.5035 178.4917 -125.468 0.7574 118.725 53.5643 179.7897 -62.2427 -73.0142 54.9117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2TZVPP (5D, 7F) 662 A 579 A 579 925 662 61 60 943.0108437113 23 23 23 1.00e+00 60 F 0.000000 1.403353 0.000000 2.391979 1.398825 0.000000 2.790374 2.445453 1.388881 0.000000 2.442271 2.842949 2.413975 1.397952 0.000000 1.372227 2.383027 2.694027 2.347912 1.370841 0.000000 1.084189 2.149290 3.376873 3.874547 3.422857 2.160146 0.000000 3.419469 3.926035 3.405838 2.172349 1.083210 2.154085 4.311547 0.000000 4.607981 5.724587 5.798539 4.890070 3.545413 3.408597 4.937458 3.004926 0.000000 4.146268 5.194132 5.303727 4.510243 3.276275 3.073381 4.490838 2.952240 1.083136 0.000000 4.517862 5.787447 6.075123 5.312778 3.917327 3.448149 4.642023 3.542594 1.324880 2.100594 0.000000 5.309960 6.555416 6.784059 5.950550 4.566172 4.218212 5.436197 4.065241 2.094375 3.064663 1.084476 0.000000 3.845874 5.231814 5.848915 5.413508 4.113140 3.170489 3.650889 4.126819 2.469322 2.713160 1.481859 2.191567 0.000000 3.552281 4.913805 5.597946 5.269668 4.054249 3.031085 3.301707 4.194920 3.233292 3.525743 2.155757 2.553537 1.084950 0.000000 3.285018 4.652776 5.356167 5.058725 3.861530 2.793696 3.038701 4.056591 2.632909 2.418902 2.151354 3.095470 1.083775 1.777860 0.000000 5.715844 7.117021 7.901115 7.564865 6.281109 5.275540 5.225183 6.260883 4.035462 4.334527 3.021138 3.256586 2.173941 2.652326 2.679455 0.000000 5.440357 6.442240 6.312766 5.232539 3.959414 4.149436 5.885701 3.163975 1.081704 1.851363 2.100812 2.435595 3.458184 4.143096 3.712342 4.875819 0.000000 3.875095 3.422613 2.151861 1.084768 2.151085 3.339742 4.959267 2.502399 5.409688 5.085623 5.964236 6.521928 6.263938 6.158837 5.968153 8.431498 5.553596 0.000000 3.371884 2.135908 1.084221 2.139246 3.392010 3.778237 4.268840 4.299416 6.824664 6.305283 7.146117 7.840001 6.930452 6.658987 6.418942 8.969796 7.283621 2.467703 0.000000 2.658263 1.640145 2.651010 3.950407 4.482939 3.907637 2.822423 5.566071 7.200197 6.612572 7.173218 7.954171 6.396960 6.011875 5.745317 8.044409 7.987515 4.802824 2.796857 0.000000 2.861191 2.497547 3.794938 4.939471 5.144507 4.231637 2.470056 6.194707 7.338581 6.793654 7.107312 7.872554 6.086637 5.640044 5.444400 7.443558 8.242521 5.903117 4.135985 1.407477 0.000000 3.650063 2.496047 3.044291 4.375339 5.133094 4.768076 3.907889 6.188239 8.166399 7.678467 8.091452 8.766031 7.382401 6.859069 6.859482 9.079708 8.881483 5.052114 2.819365 1.407695 2.300461 0.000000 3.527592 2.495815 3.174854 4.461188 5.119980 4.672211 3.712546 6.172912 7.740739 6.996997 7.898522 8.777493 7.169620 6.958360 6.371297 8.773766 8.503574 5.189834 3.078328 1.408154 2.296210 2.287981 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;9,11,13,16/E:(8,9,10);/CRV:1.3,2.3,3.2,4.3,5.3,6.3,7.4;1.3,2.3/rA:23nC3C3C3C3C3C2HHC3HC3HCHHIHHHB4FFF/rB:s1;s2;s3;s4;s1s5;s1;s5;;s9;s9;s11;s11;s13;s13;s13;s9;s4;s3;s2;s20;s20;s20;/rC:1.8967,-.019,-.0828;3.295,.0952,-.0478;3.8329,1.3855,-.0998;3.0413,2.5239,-.1795;1.6486,2.4072,-.2103;1.1516,1.1306,-.1607;1.4493,-1.0061,-.0515;1.0058,3.2768,-.2742;-1.7639,2.6632,.7167;-1.13,2.3158,1.5233;-2.2254,1.8263,-.2009;-2.8406,2.1904,-1.0164;-1.9273,.3747,-.1966;-1.498,.0212,-1.1282;-1.3068,.0714,.6387;-3.77,-.7629,-.0065;-1.9807,3.7219,.6709;3.4969,3.5076,-.2189;4.9118,1.4905,-.0807;4.2608,-1.2256,.0655;3.4921,-2.3941,-.0913;5.253,-1.1756,-.9318;4.8885,-1.2476,1.3258; 0.7467538 0.1272064 0.1117838 1 -970.559768186 0.7611 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= 2.35D+02 3.96D+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= 3.44D+01 1.38D+00. 69 vectors produced by pass 2 Test12= 8.71D-14 1.39D-09 XBig12= 9.96D-01 1.46D-01. 69 vectors produced by pass 3 Test12= 8.71D-14 1.39D-09 XBig12= 3.78D-02 2.03D-02. 69 vectors produced by pass 4 Test12= 8.71D-14 1.39D-09 XBig12= 6.72D-04 4.01D-03. 69 vectors produced by pass 5 Test12= 8.71D-14 1.39D-09 XBig12= 8.88D-06 4.78D-04. 69 vectors produced by pass 6 Test12= 8.71D-14 1.39D-09 XBig12= 7.86D-08 2.40D-05. 48 vectors produced by pass 7 Test12= 8.71D-14 1.39D-09 XBig12= 8.03D-10 2.01D-06. 11 vectors produced by pass 8 Test12= 8.71D-14 1.39D-09 XBig12= 7.08D-12 2.01D-07. 3 vectors produced by pass 9 Test12= 8.71D-14 1.39D-09 XBig12= 6.11D-14 1.39D-08. 2 vectors produced by pass 10 Test12= 8.71D-14 1.39D-09 XBig12= 1.00D-14 8.58D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 547 with 72 vectors. Isotropic polarizability for W= 0.000000 157.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.409 16.912 173.363 4.095 3.592 105.269 217.791 19.847 220.365 5.650 5.041 147.795 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 C H C H C H H I H H H B F F F 13 13 13 13 13 13 1 1 13 1 13 1 13 1 1 127 1 1 1 11 19 19 19 0.00830 0.02675 -0.00743 0.03959 0.01111 0.37546 0.01034 0.01020 0.00339 0.00028 0.00159 0.00000 0.02063 0.00039 0.00075 0.00001 0.00011 0.00258 0.00151 0.00601 0.00046 0.00177 0.00153 9.33136 30.07377 -8.35700 44.50804 12.49158 422.08701 46.20644 45.58754 3.81536 1.26215 1.78532 0.00843 23.19247 1.72359 3.35140 0.00858 0.46978 11.54401 6.74266 8.61484 1.94098 7.43253 6.42069 3.32966 10.73107 -2.98199 15.88158 4.45730 150.61114 16.48761 16.26677 1.36141 0.45037 0.63705 0.00301 8.27565 0.61502 1.19586 0.00306 0.16763 4.11919 2.40595 3.07399 0.69259 2.65211 2.29106 3.11261 10.03153 -2.78760 14.84628 4.16674 140.79307 15.41281 15.20637 1.27267 0.42101 0.59552 0.00281 7.73617 0.57493 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0.8084 -0.0677 -0.0063 -0.0055 0.0119 -1.085 -0.95 2.035 -0.387 -0.339 0.726 -0.362 -0.317 0.679 20 B 11 0.6013 0.7011 0.3832 -0.2796 -0.2645 0.9229 0.7485 -0.6621 0.037 -0.0036 -0.0033 0.0069 -1.826 -1.642 3.468 -0.652 -0.586 1.237 -0.609 -0.548 1.157 21 F 19 -0.2351 -0.5904 0.7721 0.6242 0.5172 0.5855 0.745 -0.6196 -0.2469 -0.0094 -0.0087 0.018 -4.699 -4.358 9.057 -1.677 -1.555 3.232 -1.568 -1.454 3.021 22 F 19 -0.6592 -0.0006 0.0006 0.0009 2.2654 7.8576 8.6530 12.5425 18.4528 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0689 12.2845 18.3423 20.4794 55.1765 67.4708 88.4470 112.0872 123.2889 149.6477 242.0114 279.9842 289.6574 331.2901 382.5061 412.9454 434.6641 492.2390 519.4805 554.7028 603.0525 629.0548 690.6198 694.0322 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