Gaussian 16 GINC-BELVIS26 ZGHIDA anthracene-H2+.a6.q2.m1 EM64L-G16RevB.01 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 22 22 45 45 250 (6D, 7F) 6-31G(d,p) 60 60 C1[X(C14H8)] C1[X(C14H8)] RB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) geom=connectivity 168.14979999999997 2 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-1.1211,-.7376,-.008;-2.52,-.7604,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;-.5634,-1.6868,-.0037;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7986,-.0178;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;1.5188,3.8799,-.006; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/zghida/anthracene-H2+.a6.q2.m1.gjf-169183/Gau-16340.inp" -scrdir="/temporal/zghida/anthracene-H2+.a6.q2.m1.gjf-169183/" chk=anthracene-H2+.a6.q2.m1.chk # opt freq b3lyp/6-31g(d,p) geom=connectivity 1/18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 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=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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=1/1 99/9=1/99 anthracene-H2+.a6.q2.m1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 2 14 15 3 4 12 5 16 6 10 7 17 8 18 9 19 10 20 11 12 13 14 21 22 1.3646 1.4258 1.1 1.4328 1.3991 1.4287 1.3991 1.101 1.4328 1.4288 1.3646 1.1005 1.4258 1.1 1.3646 1.1 1.4328 1.1005 1.3991 1.3991 1.4328 1.3647 1.1005 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 14 1 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 10 3 3 11 12 12 14 1 1 13 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 14 15 15 3 4 12 12 5 16 16 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 11 13 13 14 21 21 13 22 22 120.4489 120.9732 118.5779 120.7675 121.7035 118.7822 119.5142 120.9763 119.5252 119.4985 121.7006 119.5092 118.7901 120.7635 118.0813 121.155 120.4466 120.9594 118.5939 120.4476 118.5627 120.9896 120.765 121.1591 118.0759 118.7868 119.5145 121.6986 120.9759 119.5096 118.7949 121.6954 120.7641 118.0731 121.1628 120.4423 118.5802 120.9774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 14 15 2 2 15 15 1 1 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 5 9 10 10 3 3 11 11 12 12 21 21 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 12 12 13 13 13 13 2 2 14 14 14 14 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 13 13 14 14 14 14 3 3 13 22 13 22 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 19 9 19 10 20 10 20 5 11 5 11 12 12 3 13 14 21 14 21 1 22 1 22 -0.1018 179.9569 0.078 179.9999 -179.9793 -0.0574 -179.9865 0.065 179.9003 -0.0317 -0.1515 179.9164 -179.9353 -0.0041 0.115 -179.9538 -179.9531 0.0639 -0.021 179.996 179.7643 -0.0524 -0.2525 179.9308 -179.8326 0.0609 0.1839 -179.9227 0.1607 -179.854 179.9717 -0.0429 0.0013 179.9091 -179.9844 -0.0766 -0.0673 179.8829 -179.9728 -0.0226 -0.0283 -179.9193 -179.98 0.129 -0.0966 179.7937 0.0089 -179.9202 -0.0189 179.9695 179.9107 -0.1009 -0.0166 -179.9366 179.9954 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 250 A 250 A 448 250 735.4368268068 22 1.00e+00 60 F Berny optimization. local minimum Step number 7 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01426 0.01741 0.01765 0.01783 0.01805 0.01856 0.01939 0.01969 0.01987 0.02004 0.02040 0.02100 0.02106 0.02112 0.02128 0.02140 0.02226 0.02321 0.02344 0.07925 0.13200 0.15999 0.16000 0.16001 0.16002 0.16010 0.16066 0.16116 0.19661 0.22006 0.22088 0.22720 0.23621 0.24208 0.24580 0.25323 0.29098 0.33593 0.33631 0.33632 0.33665 0.33680 0.33683 0.33688 0.34808 0.37111 0.38601 0.39267 0.39832 0.40898 0.41175 0.42267 0.43506 0.44836 0.47189 0.48084 0.49750 0.50085 0.51299 0.63308 -1.02989551e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.61311 2.63733 2.05568 2.50876 2.68911 2.96176 2.64647 2.05451 2.67401 2.73668 2.66638 2.05487 2.62713 2.05155 2.69342 2.05268 2.64113 2.05247 2.65547 2.57174 2.64605 2.67993 2.05181 2.05424 1.98880 2.15143 2.14295 2.37264 2.30275 1.89405 2.08638 2.13456 2.04614 2.10248 2.12300 2.07906 2.08113 2.09938 2.09398 2.08983 2.09762 2.08672 2.09884 2.10808 2.09657 2.07853 2.09330 2.09828 2.09161 2.08686 2.05086 2.14546 2.26073 1.95476 2.07923 2.24919 2.13350 2.05677 2.09292 2.09814 2.09335 2.09169 0.00407 -3.13832 -0.00460 3.13921 3.13779 -0.00158 -3.14118 -0.00058 -3.14107 0.00061 0.00160 -3.13990 3.13998 -0.00227 -0.00246 3.13848 3.14115 -0.00089 -0.00053 3.14061 3.13996 -0.00210 -0.00118 3.13995 -3.14013 0.00110 0.00102 -3.14093 0.00065 -3.14149 -3.14048 0.00057 0.00007 3.14110 -3.14098 0.00005 -0.00022 -3.14151 -3.14126 0.00064 -0.00032 -3.14154 3.14096 -0.00025 -0.00252 3.13870 0.00307 -3.13778 0.00144 -3.14075 -3.14094 0.00006 0.00227 -3.14154 -3.13871 0.00066 0.00018 -0.00001 -0.00004 0.00007 0.00000 -0.00003 0.00017 -0.00005 -0.00010 -0.00008 0.00014 -0.00004 0.00000 -0.00004 -0.00012 -0.00004 0.00001 -0.00004 -0.00016 -0.00029 -0.00002 -0.00003 -0.00004 -0.00004 0.00001 0.00004 -0.00005 -0.00019 -0.00020 0.00013 0.00007 -0.00006 0.00006 -0.00000 -0.00000 -0.00002 0.00002 -0.00008 0.00005 0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00005 0.00003 -0.00006 0.00008 -0.00002 0.00008 -0.00016 0.00009 0.00040 -0.00023 -0.00001 0.00024 -0.00001 -0.00000 0.00002 0.00007 -0.00009 0.00001 0.00009 0.00007 -0.00010 -0.00005 -0.00008 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00003 -0.00003 -0.00004 -0.00005 -0.00006 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00005 -0.00002 -0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00006 -0.00006 0.00007 0.00008 0.00002 0.00001 0.00001 -0.00001 0.00005 -0.00000 0.00007 0.00002 0.00002 -0.00050 -0.00015 0.00130 -0.00075 0.00597 -0.00013 -0.00004 -0.00013 -0.00141 -0.00260 -0.00020 0.00085 -0.00047 -0.00203 -0.00055 -0.00079 -0.00025 0.00021 -0.00163 -0.00040 -0.00106 -0.00034 -0.00072 0.00126 -0.00054 -0.00072 -0.00148 0.00229 0.00049 -0.00278 0.00053 0.00062 -0.00116 -0.00114 0.00118 -0.00004 -0.00002 -0.00172 0.00173 -0.00010 0.00071 -0.00061 0.00017 -0.00059 0.00043 -0.00028 0.00108 -0.00080 0.00027 0.00074 -0.00101 -0.00164 0.00196 -0.00194 -0.00002 0.00131 -0.00156 0.00026 0.00038 -0.00099 0.00061 -0.00077 -0.00066 0.00080 0.00054 0.00069 0.00043 -0.00006 0.00016 -0.00002 -0.00012 -0.00026 -0.00035 0.00029 0.00040 0.00048 0.00059 0.00014 0.00009 0.00024 0.00019 0.00050 0.00015 0.00056 0.00020 -0.00038 -0.00017 -0.00043 -0.00022 -0.00036 -0.00027 -0.00001 0.00009 0.00004 0.00033 -0.00006 0.00023 0.00009 0.00010 -0.00020 -0.00019 0.00011 -0.00011 0.00010 -0.00012 0.00050 0.00073 -0.00063 -0.00076 -0.00030 -0.00022 -0.00017 -0.00009 -0.00034 -0.00008 -0.00043 -0.00017 0.00043 0.00046 0.00008 -0.00225 0.00031 -0.00332 0.00065 0.00003 0.00038 0.00057 0.00196 0.00015 -0.00053 0.00044 0.00111 0.00052 0.00114 0.00020 -0.00003 0.00084 0.00033 0.00053 0.00034 0.00069 -0.00068 0.00057 0.00011 0.00059 -0.00213 0.00021 0.00192 -0.00025 -0.00020 0.00046 0.00071 -0.00070 -0.00001 -0.00014 0.00126 -0.00111 0.00021 -0.00021 -0.00000 -0.00009 -0.00005 0.00014 0.00003 -0.00035 0.00032 0.00000 -0.00113 0.00113 0.00230 -0.00214 0.00109 0.00105 -0.00114 0.00115 -0.00001 -0.00007 0.00019 -0.00012 0.00120 0.00100 -0.00131 -0.00082 -0.00110 -0.00062 0.00012 -0.00021 0.00003 0.00013 0.00039 0.00049 -0.00044 -0.00065 -0.00072 -0.00093 -0.00016 -0.00019 -0.00027 -0.00029 -0.00080 -0.00043 -0.00077 -0.00040 0.00061 0.00034 0.00058 0.00032 0.00050 0.00034 0.00013 -0.00003 -0.00003 -0.00041 0.00013 -0.00025 -0.00016 -0.00013 0.00022 0.00024 -0.00012 0.00016 -0.00015 0.00013 -0.00086 -0.00113 0.00101 0.00124 0.00044 0.00029 0.00019 0.00004 0.00061 0.00013 0.00077 0.00029 0.00044 -0.00004 -0.00007 -0.00095 -0.00043 0.00265 0.00052 -0.00002 0.00025 -0.00085 -0.00065 -0.00005 0.00032 -0.00003 -0.00092 -0.00003 0.00036 -0.00005 0.00018 -0.00080 -0.00007 -0.00053 0.00001 -0.00003 0.00057 0.00003 -0.00060 -0.00090 0.00016 0.00070 -0.00086 0.00028 0.00042 -0.00070 -0.00043 0.00048 -0.00005 -0.00016 -0.00046 0.00062 0.00012 0.00050 -0.00062 0.00008 -0.00065 0.00057 -0.00026 0.00073 -0.00048 0.00028 -0.00039 0.00012 0.00067 -0.00018 -0.00085 0.00103 0.00017 -0.00041 0.00025 0.00031 -0.00080 0.00049 0.00043 0.00034 -0.00051 -0.00029 -0.00041 -0.00019 0.00007 -0.00005 0.00001 0.00002 0.00013 0.00014 -0.00015 -0.00025 -0.00024 -0.00034 -0.00002 -0.00010 -0.00003 -0.00011 -0.00029 -0.00028 -0.00021 -0.00020 0.00023 0.00018 0.00015 0.00010 0.00013 0.00007 0.00012 0.00006 0.00001 -0.00008 0.00007 -0.00002 -0.00007 -0.00004 0.00002 0.00005 -0.00001 0.00004 -0.00004 0.00001 -0.00036 -0.00041 0.00037 0.00049 0.00014 0.00007 0.00002 -0.00005 0.00027 0.00004 0.00034 0.00012 2.61355 2.63729 2.05561 2.50781 2.68867 2.96441 2.64699 2.05449 2.67426 2.73584 2.66573 2.05482 2.62745 2.05152 2.69250 2.05265 2.64149 2.05242 2.65566 2.57094 2.64598 2.67940 2.05182 2.05420 1.98938 2.15146 2.14235 2.37174 2.30292 1.89474 2.08552 2.13485 2.04656 2.10178 2.12257 2.07954 2.08108 2.09921 2.09351 2.09046 2.09774 2.08722 2.09822 2.10816 2.09593 2.07910 2.09304 2.09901 2.09113 2.08714 2.05047 2.14557 2.26140 1.95458 2.07838 2.25022 2.13367 2.05635 2.09316 2.09845 2.09255 2.09218 0.00451 -3.13799 -0.00511 3.13893 3.13738 -0.00177 -3.14112 -0.00063 -3.14106 0.00063 0.00174 -3.13976 3.13984 -0.00251 -0.00270 3.13813 3.14113 -0.00099 -0.00056 3.14050 3.13967 -0.00237 -0.00140 3.13975 -3.13991 0.00128 0.00117 -3.14083 0.00078 -3.14141 -3.14036 0.00063 0.00008 3.14102 -3.14091 0.00003 -0.00030 -3.14154 -3.14125 0.00069 -0.00033 -3.14150 3.14092 -0.00024 -0.00288 3.13829 0.00344 -3.13730 0.00158 -3.14068 -3.14092 0.00001 0.00254 -3.14150 -3.13837 0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000404 0.000081 0.001636 0.000482 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.892697e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 2 14 15 3 4 12 5 16 6 10 7 17 8 18 9 19 10 20 11 12 13 14 21 22 1.3828 1.3956 1.0878 1.3276 1.423 1.5673 1.4005 1.0872 1.415 1.4482 1.411 1.0874 1.3902 1.0856 1.4253 1.0862 1.3976 1.0861 1.4052 1.3609 1.4002 1.4182 1.0858 1.0871 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 14 1 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 10 3 3 11 12 12 14 1 1 13 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 14 15 15 3 4 12 12 5 16 16 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 11 13 13 14 21 21 13 22 22 113.95 123.268 122.7821 135.9423 131.9381 108.521 119.5409 122.3015 117.2353 120.4632 121.6389 119.1211 119.24 120.2854 119.976 119.7386 120.1848 119.5604 120.2548 120.7842 120.1248 119.091 119.9372 120.2223 119.8405 119.5684 117.5059 122.9257 129.5306 111.9998 119.1312 128.869 122.2406 117.8441 119.9153 120.2143 119.9403 119.8453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 14 15 2 2 15 15 1 1 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 5 9 10 10 3 3 11 11 12 12 21 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 12 12 13 13 13 2 2 14 14 14 14 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 13 13 14 14 14 3 3 13 22 13 22 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 19 9 19 10 20 10 20 5 11 5 11 12 12 3 13 14 21 14 21 1 22 1 0.2335 -179.8126 -0.2635 179.8637 179.7823 -0.0905 -179.9765 -0.0335 -179.9702 0.0351 0.0919 -179.9029 179.9078 -0.13 -0.1409 179.8214 179.9748 -0.0509 -0.0306 179.9437 179.9064 -0.1201 -0.0679 179.9057 -179.9163 0.0632 0.0586 -179.962 0.0371 -179.9938 -179.9365 0.0326 0.0039 179.9719 -179.9649 0.0031 -0.0128 -179.9952 -179.9812 0.0364 -0.0186 -179.9969 179.9639 -0.0145 -0.1444 179.8343 0.1759 -179.7818 0.0825 -179.9516 -179.9624 0.0034 0.1301 -179.997 -179.8351 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.6752,1.7076,.001;1.0114,.5153,0;-.4207,.4736,-.0071;-1.1211,-.7376,-.008;-2.52,-.7605,-.0129;-3.2529,-1.9917,-.0129;-4.6175,-1.9917,-.0129;-5.34,-.7625,-.0164;-4.6763,.4298,-.0197;-3.244,.4713,-.0184;-2.5436,1.6825,-.0202;-1.1447,1.7053,-.0145;-.4119,2.9366,-.0145;.9527,2.9367,-.0071;2.7746,1.7435,.0072;-.5634,-1.6868,-.0037;-2.6836,-2.9334,-.0098;-5.1834,-2.935,-.0105;-6.4394,-.7987,-.0178;-5.2221,1.3854,-.0243;-.9815,3.8782,-.0208;1.5188,3.8799,-.006; 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2.3032840 0.4447508 0.3727711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.035092007 0.012442869 0.000055760 -0.065266622 0.033053528 -0.000385767 0.049876998 -0.046013051 0.000319138 -0.002571506 -0.021952967 0.000075128 -0.010971720 -0.015208800 -0.000253693 0.048843930 0.002774006 0.000366774 -0.053062395 0.007953315 -0.000102849 -0.018688950 -0.053268411 0.000044716 0.026622365 0.045113720 -0.000259738 -0.033810561 0.006605428 0.000056616 0.021541635 -0.030894984 0.000192295 -0.000394110 0.068784895 -0.000154858 -0.042066534 -0.003364858 -0.000295675 0.038726135 -0.005717441 0.000339010 -0.006049710 0.000560290 -0.000014093 -0.003936322 0.008945219 -0.000048121 -0.005778755 0.006346558 -0.000072869 0.005843149 0.007351833 -0.000053924 0.009168586 0.001504084 0.000070483 0.003945943 -0.008265434 0.000076933 0.005941151 -0.008553396 0.000078708 -0.003004714 -0.008196405 -0.000033973 0.068784895 0.022925093 14 -537.458351862 PT5240.500S 2020-01-27T14:29:58.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C C C H H H H H H H H -0.069837 0.132400 0.058183 -0.047566 0.103017 -0.038995 -0.047957 -0.041637 -0.020713 0.040606 0.077456 0.068498 -0.026141 -0.033464 0.243972 0.236459 0.215668 0.226540 0.227950 0.222587 0.233535 0.239438 2.00000 -10.58732 -10.57656 -10.57275 -10.56655 -10.56543 -10.55539 -10.55411 -10.54936 -10.54868 -10.54736 -10.54666 -10.54279 -10.53362 -10.52573 -1.23113 -1.19728 -1.14551 -1.12807 -1.09200 -1.08576 -1.03910 -0.99616 -0.95845 -0.92822 -0.90596 -0.87699 -0.85148 -0.83089 -0.80531 -0.79816 -0.77701 -0.76051 -0.75784 -0.74374 -0.74152 -0.71313 -0.71021 -0.69810 -0.68148 -0.67733 -0.64326 -0.63209 -0.58822 -0.57877 -0.53646 -0.49159 -0.44334 -0.40767 -0.35048 -0.32615 -0.28282 -0.26115 -0.18876 -0.18076 -0.17690 -0.16860 -0.13649 -0.12182 -0.12166 -0.11813 -0.10717 -0.09707 -0.08587 -0.08164 -0.05471 -0.03545 -0.03256 -0.01046 0.00258 0.02320 0.04071 0.04892 0.09812 0.13730 0.15182 0.16350 0.17171 0.17482 0.18263 0.20233 0.20519 0.21216 0.23009 0.23052 0.24207 0.24531 0.25641 0.26588 0.27845 0.28154 0.28174 0.29898 0.30149 0.30679 0.30871 0.31947 0.32827 0.33213 0.35550 0.36930 0.37934 0.40287 0.41145 0.43847 0.46228 0.49194 0.49888 0.50683 0.51920 0.52235 0.52904 0.53337 0.53999 0.57772 0.58971 0.59633 0.60342 0.63023 0.64016 0.64591 0.68631 0.69573 0.71190 0.72956 0.76013 0.77000 0.79555 0.82704 0.83665 0.86933 0.88073 0.89749 0.90040 0.91509 0.93638 0.98012 0.98289 0.99250 1.02167 1.02685 1.04923 1.06021 1.07543 1.07688 1.10375 1.13271 1.14144 1.14658 1.16922 1.20878 1.21650 1.27767 1.33120 1.40282 1.41248 1.43941 1.46534 1.46761 1.47319 1.49586 1.50010 1.52125 1.52779 1.55261 1.56148 1.57518 1.59121 1.60090 1.60536 1.62116 1.63307 1.66250 1.66977 1.67522 1.72225 1.72831 1.73643 1.74370 1.81205 1.82792 1.84829 1.88716 1.89230 1.91189 1.92290 1.93636 1.97811 1.97889 2.02168 2.05520 2.05716 2.07892 2.08165 2.09437 2.10889 2.12257 2.12322 2.16367 2.17286 2.18265 2.19191 2.20473 2.23577 2.24654 2.25715 2.26353 2.27853 2.29687 2.30486 2.36387 2.36539 2.38223 2.38570 2.41960 2.42383 2.44267 2.50757 2.54596 2.55237 2.65313 2.69378 2.74063 2.75581 2.81081 2.85818 2.86984 2.93523 2.93694 2.96090 2.99149 3.04757 3.08781 3.14186 3.20805 3.42227 3.51097 3.72308 3.76169 3.78311 3.79579 3.81619 3.81927 3.84918 3.94574 4.05421 4.06691 4.14440 4.20206 4.39926 4.56800 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C C C H H H H H H H H -0.032540 0.042937 0.128929 -0.021175 0.096378 -0.047335 -0.043676 -0.034775 -0.033260 0.065206 0.020106 0.071900 0.002510 -0.065890 0.247431 0.240287 0.216504 0.222903 0.226478 0.222613 0.236903 0.237566 2.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3634 -0.7756 0.0070 0.8565 27.9492 -45.6079 -76.4939 1.4581 -0.0119 0.0432 59.3334 -14.2238 -45.1097 1.4581 -0.0119 0.0432 26.0051 -4.3707 0.0066 -8.7428 8.6723 0.0653 -0.4968 0.0002 0.0402 0.1138 -1170.0525 -500.5757 -75.4082 -12.9243 -0.2203 23.6759 0.1612 -0.0106 0.0347 -368.7729 -529.8959 -124.0148 0.3579 -0.0518 0.5747 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -537.4583519 6.535E-9 1.633E-4 27.816761,5.7209168,-33.5376778,25.036193,0.121473,0.0079638 C01 [X(C14H8)] 0.2827877 -0.183209 0.0042086 0.000121294 0.000164184 -0.000140618 0.000054783 -0.000368781 0.000199307 -0.000293229 0.000268699 -0.000177783 0.000341878 -0.000111928 0.000095031 -0.000249069 0.000057754 -0.000072501 0.000269897 -0.000022148 0.000033182 -0.000148437 0.000000790 0.000036082 0.000057947 0.000126354 0.000006822 -0.000173077 -0.000061993 0.000020229 -0.000132680 0.000153089 0.000083024 0.000451839 -0.000569256 -0.000242805 -0.000332841 0.000362311 0.000104044 0.000090653 0.000009163 0.000037601 -0.000085413 -0.000005300 0.000139469 -0.000039251 0.000042607 -0.000103204 -0.000052670 0.000023088 0.000040085 -0.000028074 0.000030966 -0.000068154 0.000004346 0.000044931 0.000002844 0.000042849 -0.000040600 -0.000012495 0.000063315 -0.000009668 0.000016082 0.000012948 -0.000037632 -0.000046460 0.000022992 -0.000056632 0.000050216 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.7218,1.7754,-.0039;.916,.6516,-.0031;-.3902,.4143,-.007;-1.1366,-.7972,-.0052;-2.537,-.8135,-.0109;-3.2653,-2.0267,-.0096;-4.6761,-2.0097,-.0134;-5.3606,-.7996,-.0193;-4.654,.4381,-.0216;-3.2563,.4434,-.0177;-2.497,1.6258,-.0197;-1.1457,1.7874,-.0134;-.4027,2.9743,-.0113;1.0154,2.979,-.0053;2.8087,1.7303,-.0029;-.5747,-1.7279,.0008;-2.7373,-2.9773,-.006;-5.2231,-2.9475,-.0123;-6.4468,-.7877,-.0227;-5.1979,1.3782,-.0262;-.9474,3.9135,-.015;1.5532,3.9237,-.0037; Gaussian 16 GINC-BELVIS26 ZGHIDA anthracene-H2+.a6.q2.m1 EM64L-G16RevB.01 60 C1[X(C14H8)] RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.7218,1.7754,-.0039;.916,.6516,-.0031;-.3902,.4143,-.007;-1.1366,-.7972,-.0052;-2.537,-.8135,-.0109;-3.2653,-2.0267,-.0096;-4.6761,-2.0097,-.0134;-5.3606,-.7996,-.0193;-4.654,.4381,-.0216;-3.2563,.4434,-.0177;-2.497,1.6258,-.0197;-1.1457,1.7874,-.0134;-.4027,2.9743,-.0113;1.0154,2.979,-.0053;2.8087,1.7303,-.0029;-.5747,-1.7279,.0008;-2.7373,-2.9773,-.006;-5.2231,-2.9475,-.0123;-6.4468,-.7877,-.0227;-5.1979,1.3782,-.0262;-.9474,3.9135,-.015;1.5532,3.9237,-.0037; anthracene-H2+.a6.q2.m1 Redundant internal coordinates found in file. (old form). Charge = 2 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 2 14 15 3 4 12 5 16 6 10 7 17 8 18 9 19 10 20 11 12 13 14 21 22 1.3828 1.3956 1.0878 1.3276 1.423 1.5673 1.4005 1.0872 1.415 1.4482 1.411 1.0874 1.3902 1.0856 1.4253 1.0862 1.3976 1.0861 1.4052 1.3609 1.4002 1.4182 1.0858 1.0871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 14 1 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 7 7 9 8 8 10 5 5 9 10 3 3 11 12 12 14 1 1 13 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 14 15 15 3 4 12 12 5 16 16 6 10 10 7 17 17 8 18 18 9 19 19 10 20 20 9 11 11 12 11 13 13 14 21 21 13 22 22 113.95 123.268 122.7821 135.9423 131.9381 108.521 119.5409 122.3015 117.2353 120.4632 121.6389 119.1211 119.24 120.2854 119.976 119.7386 120.1848 119.5604 120.2548 120.7842 120.1248 119.091 119.9372 120.2223 119.8405 119.5684 117.5059 122.9257 129.5306 111.9998 119.1312 128.869 122.2406 117.8441 119.9153 120.2143 119.9403 119.8453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 14 15 2 2 15 15 1 1 2 2 12 12 2 2 4 4 3 3 16 16 4 4 10 10 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 5 9 10 10 3 3 11 11 12 12 21 21 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 12 12 13 13 13 13 2 2 14 14 14 14 3 3 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 13 13 14 14 14 14 3 3 13 22 13 22 4 12 5 16 5 16 11 13 11 13 6 10 6 10 7 17 7 17 9 11 9 11 8 18 8 18 9 19 9 19 10 20 10 20 5 11 5 11 12 12 3 13 14 21 14 21 1 22 1 22 0.2335 -179.8126 -0.2635 179.8637 179.7823 -0.0905 -179.9765 -0.0335 -179.9702 0.0351 0.0919 -179.9029 179.9078 -0.13 -0.1409 179.8214 179.9748 -0.0509 -0.0306 179.9437 179.9064 -0.1201 -0.0679 179.9057 -179.9163 0.0632 0.0586 -179.962 0.0371 -179.9938 -179.9365 0.0326 0.0039 179.9719 -179.9649 0.0031 -0.0128 -179.9952 -179.9812 0.0364 -0.0186 -179.9969 179.9639 -0.0145 -0.1444 179.8343 0.1759 -179.7818 0.0825 -179.9516 -179.9624 0.0034 0.1301 -179.997 -179.8351 0.0378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02070 0.00672 0.00974 0.01243 0.01313 0.01395 0.01572 0.01630 0.01950 0.02079 0.02156 0.02487 0.02507 0.02622 0.02714 0.02841 0.02869 0.03047 0.03154 0.06472 0.08397 0.10758 0.11044 0.11422 0.11619 0.11976 0.12147 0.12594 0.12750 0.15117 0.15740 0.17300 0.18033 0.18754 0.19055 0.19316 0.21734 0.25639 0.29378 0.31281 0.34434 0.35526 0.36000 0.36095 0.36255 0.36305 0.36464 0.36547 0.36610 0.36644 0.37729 0.38258 0.38650 0.41679 0.44118 0.45536 0.46345 0.48872 0.51566 0.56730 Angle between quadratic step and forces= 42.46 degrees. 1 2 3 0.00171412 0.00000616 0.00000000 0.00000363 0.00000170 0.00000170 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.61311 2.63733 2.05568 2.50876 2.68911 2.96176 2.64647 2.05451 2.67401 2.73668 2.66638 2.05487 2.62713 2.05155 2.69342 2.05268 2.64113 2.05247 2.65547 2.57174 2.64605 2.67993 2.05181 2.05424 1.98880 2.15143 2.14295 2.37264 2.30275 1.89405 2.08638 2.13456 2.04614 2.10248 2.12300 2.07906 2.08113 2.09938 2.09398 2.08983 2.09762 2.08672 2.09884 2.10808 2.09657 2.07853 2.09330 2.09828 2.09161 2.08686 2.05086 2.14546 2.26073 1.95476 2.07923 2.24919 2.13350 2.05677 2.09292 2.09814 2.09335 2.09169 0.00407 -3.13832 -0.00460 3.13921 3.13779 -0.00158 -3.14118 -0.00058 -3.14107 0.00061 0.00160 -3.13990 3.13998 -0.00227 -0.00246 3.13848 3.14115 -0.00089 -0.00053 3.14061 3.13996 -0.00210 -0.00118 3.13995 -3.14013 0.00110 0.00102 -3.14093 0.00065 -3.14149 -3.14048 0.00057 0.00007 3.14110 -3.14098 0.00005 -0.00022 -3.14151 -3.14126 0.00064 -0.00032 -3.14154 3.14096 -0.00025 -0.00252 3.13870 0.00307 -3.13778 0.00144 -3.14075 -3.14094 0.00006 0.00227 -3.14154 -3.13871 0.00066 0.00018 -0.00001 -0.00004 0.00007 0.00000 -0.00003 0.00017 -0.00005 -0.00010 -0.00008 0.00014 -0.00004 0.00000 -0.00004 -0.00012 -0.00004 0.00001 -0.00004 -0.00016 -0.00029 -0.00002 -0.00003 -0.00004 -0.00004 0.00001 0.00004 -0.00005 -0.00019 -0.00020 0.00013 0.00007 -0.00006 0.00006 -0.00000 -0.00000 -0.00002 0.00002 -0.00008 0.00005 0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00005 0.00003 -0.00006 0.00008 -0.00002 0.00008 -0.00016 0.00009 0.00040 -0.00023 -0.00001 0.00024 -0.00001 -0.00000 0.00002 0.00007 -0.00009 0.00001 0.00009 0.00007 -0.00010 -0.00005 -0.00008 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00003 -0.00003 -0.00004 -0.00005 -0.00006 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00005 -0.00002 -0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00006 -0.00006 0.00007 0.00008 0.00002 0.00001 0.00001 -0.00001 0.00005 -0.00000 0.00007 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00115 -0.00019 -0.00014 0.00067 -0.00022 0.00077 0.00092 -0.00016 -0.00057 -0.00012 0.00057 -0.00013 0.00003 -0.00011 -0.00067 -0.00013 0.00026 -0.00012 -0.00124 -0.00211 0.00006 -0.00037 -0.00007 -0.00011 0.00116 -0.00028 -0.00088 -0.00286 -0.00230 0.00186 0.00044 0.00006 0.00031 -0.00037 0.00014 -0.00015 0.00001 -0.00049 0.00047 0.00002 0.00034 -0.00002 -0.00032 0.00012 -0.00050 0.00038 -0.00053 0.00075 -0.00021 0.00056 -0.00204 0.00148 0.00432 -0.00264 -0.00055 0.00319 -0.00017 0.00000 0.00016 0.00054 -0.00054 -0.00000 0.00448 0.00354 -0.00485 -0.00230 -0.00392 -0.00136 0.00001 -0.00102 0.00021 0.00043 0.00134 0.00156 -0.00145 -0.00192 -0.00233 -0.00280 -0.00018 -0.00072 -0.00041 -0.00094 -0.00158 -0.00223 -0.00104 -0.00169 0.00137 0.00116 0.00084 0.00063 0.00062 0.00012 0.00126 0.00076 0.00003 -0.00045 0.00053 0.00005 -0.00023 0.00007 0.00025 0.00055 -0.00021 0.00001 -0.00051 -0.00029 -0.00274 -0.00295 0.00319 0.00372 0.00112 0.00033 0.00056 -0.00024 0.00254 -0.00001 0.00335 0.00080 0.00115 -0.00019 -0.00014 0.00067 -0.00022 0.00077 0.00092 -0.00016 -0.00057 -0.00012 0.00057 -0.00013 0.00003 -0.00011 -0.00067 -0.00013 0.00026 -0.00012 -0.00124 -0.00211 0.00006 -0.00037 -0.00007 -0.00011 0.00115 -0.00028 -0.00088 -0.00286 -0.00230 0.00186 0.00044 0.00006 0.00031 -0.00036 0.00014 -0.00015 0.00001 -0.00049 0.00047 0.00002 0.00034 -0.00002 -0.00032 0.00012 -0.00050 0.00038 -0.00053 0.00075 -0.00021 0.00056 -0.00204 0.00148 0.00432 -0.00264 -0.00056 0.00319 -0.00017 0.00000 0.00016 0.00054 -0.00054 -0.00000 0.00448 0.00354 -0.00486 -0.00230 -0.00392 -0.00137 0.00001 -0.00103 0.00022 0.00043 0.00134 0.00156 -0.00144 -0.00191 -0.00233 -0.00280 -0.00019 -0.00072 -0.00041 -0.00094 -0.00158 -0.00223 -0.00104 -0.00169 0.00136 0.00115 0.00084 0.00063 0.00062 0.00012 0.00126 0.00076 0.00003 -0.00045 0.00053 0.00005 -0.00023 0.00007 0.00025 0.00055 -0.00021 0.00001 -0.00051 -0.00029 -0.00274 -0.00296 0.00319 0.00372 0.00112 0.00032 0.00055 -0.00024 0.00254 -0.00002 0.00335 0.00079 2.61426 2.63714 2.05555 2.50943 2.68889 2.96253 2.64739 2.05435 2.67344 2.73656 2.66695 2.05475 2.62716 2.05144 2.69275 2.05255 2.64139 2.05235 2.65424 2.56962 2.64611 2.67956 2.05174 2.05413 1.98996 2.15115 2.14207 2.36978 2.30045 1.89591 2.08682 2.13462 2.04645 2.10211 2.12314 2.07891 2.08114 2.09888 2.09445 2.08985 2.09796 2.08670 2.09852 2.10820 2.09607 2.07891 2.09276 2.09902 2.09140 2.08742 2.04883 2.14694 2.26505 1.95213 2.07868 2.25238 2.13333 2.05677 2.09308 2.09867 2.09281 2.09169 0.00856 -3.13478 -0.00946 3.13691 3.13388 -0.00294 -3.14118 -0.00161 -3.14085 0.00105 0.00295 -3.13834 3.13854 -0.00418 -0.00479 3.13568 3.14097 -0.00161 -0.00094 3.13967 3.13838 -0.00432 -0.00223 3.13826 -3.13877 0.00226 0.00186 -3.14030 0.00126 -3.14137 -3.13922 0.00133 0.00010 3.14065 -3.14045 0.00011 -0.00045 -3.14144 -3.14102 0.00119 -0.00053 -3.14153 3.14045 -0.00054 -0.00526 3.13574 0.00626 -3.13406 0.00256 -3.14042 -3.14038 -0.00018 0.00481 -3.14156 -3.13537 0.00145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000404 0.000081 0.008401 0.001713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.085403e-06 6-31G(d,p) (6D, 7F) 250 A 250 A 250 448 250 45 45 731.7819730720 22 22 22 1.00e+00 60 F 0.000000 1.382796 0.000000 2.512591 1.327580 0.000000 3.845662 2.512489 1.423014 0.000000 4.983917 3.750958 2.473076 1.400451 0.000000 6.271092 4.965525 3.771520 2.458168 1.415026 0.000000 7.433744 6.193128 4.923929 3.741414 2.450911 1.410986 0.000000 7.535999 6.442212 5.116515 4.223979 2.823655 2.428192 1.390219 0.000000 6.514496 5.574069 4.263860 3.727993 2.459305 2.829127 2.447946 1.425297 0.000000 5.153268 4.177555 2.866325 2.456118 1.448190 2.470125 2.834355 2.443989 1.397627 0.000000 4.221451 3.549311 2.430329 2.778810 2.439589 3.732408 4.238567 3.752733 2.462321 1.405216 0.000000 2.867552 2.353884 1.567297 2.584696 2.949616 4.363473 5.184781 4.945516 3.758765 2.502219 1.360906 0.000000 2.439451 2.670893 2.560029 3.842259 4.347638 5.762259 6.565204 6.230805 4.950246 3.814233 2.490857 1.400229 0.000000 1.395615 2.329521 2.924679 4.346453 5.196406 6.586463 7.568440 7.411620 6.212736 4.967637 3.764091 2.467894 1.418157 0.000000 1.087820 2.178483 3.459006 4.685524 5.920053 7.141984 8.367219 8.552077 7.573699 6.200064 5.306711 3.954823 3.443919 2.185203 0.000000 4.188892 2.807903 2.150122 1.087201 2.164973 2.707174 4.111187 4.875176 4.618765 3.450572 3.865618 3.561443 4.705332 4.968271 4.838005 0.000000 6.517012 5.149338 4.124511 2.704567 2.173083 1.087392 2.166901 3.409402 3.916505 3.459877 4.609360 5.023508 6.393061 7.039932 7.274572 2.497602 0.000000 8.398622 7.116321 5.887128 4.617633 3.430617 2.163538 1.085634 2.152252 3.433145 3.919984 5.324139 6.248535 7.635635 8.604794 9.294677 4.805766 2.485968 0.000000 8.561247 7.502145 6.174708 5.310151 3.909871 3.414251 2.151371 1.086230 2.171827 3.419707 4.628783 5.893412 7.119184 8.358979 9.591863 5.946944 4.307515 2.482375 0.000000 6.931146 6.156990 4.903465 4.607290 3.447361 3.915198 3.427870 2.183936 1.086123 2.154922 2.712282 4.072839 5.053867 6.416282 8.014379 5.569868 5.002554 4.325796 2.500150 0.000000 3.419978 3.756631 3.543364 4.714597 4.987128 6.376435 6.999169 6.456830 5.081057 4.168107 2.763174 2.135352 1.085771 2.173917 4.344483 5.653773 7.119511 8.084264 7.234976 4.949264 0.000000 2.154950 3.333567 4.011631 5.433509 6.258665 7.656718 8.602940 8.373253 7.118891 5.936724 4.656706 3.442120 2.174226 1.087056 2.527306 6.038955 8.126048 9.650488 9.284261 7.215133 2.500636 0.000000 C14H8(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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:3.7317,-.7783,-.0013;2.4533,-1.3052,-.0006;1.2194,-.8152,-.0007;-.0552,-1.448,.0006;-1.2519,-.7205,-.0003;-2.5119,-1.3643,.0004;-3.6999,-.6031,.0014;-3.6402,.7858,.0009;-2.3855,1.462,-.0006;-1.1969,.7266,-.0015;.0732,1.3279,-.003;1.3052,.7497,-.0009;2.5638,1.3634,.0017;3.7695,.6168,.0028;4.63,-1.3918,-.0041;-.071,-2.5351,.0024;-2.5671,-2.4503,-.0003;-4.6604,-1.1093,.002;-4.5554,1.3709,.0013;-2.3494,2.5475,-.0009;2.5989,2.4486,.0022;4.7259,1.1336,.0049; 2.3032840 0.4447508 0.3727711 1 -537.458351862 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=500852402. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.34D-14 1.45D-09 XBig12= 2.13D+03 3.51D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.34D-14 1.45D-09 XBig12= 1.02D+03 5.15D+00. 66 vectors produced by pass 2 Test12= 1.34D-14 1.45D-09 XBig12= 9.10D+00 3.81D-01. 66 vectors produced by pass 3 Test12= 1.34D-14 1.45D-09 XBig12= 2.07D-02 2.10D-02. 66 vectors produced by pass 4 Test12= 1.34D-14 1.45D-09 XBig12= 3.58D-05 7.44D-04. 60 vectors produced by pass 5 Test12= 1.34D-14 1.45D-09 XBig12= 4.19D-08 2.25D-05. 20 vectors produced by pass 6 Test12= 1.34D-14 1.45D-09 XBig12= 3.46D-11 5.51D-07. 3 vectors produced by pass 7 Test12= 1.34D-14 1.45D-09 XBig12= 3.33D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 413 with 69 vectors. Isotropic polarizability for W= 0.000000 174.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4053.500S 2020-01-27T14:38:32.000 -10.58732 -10.57656 -10.57275 -10.56655 -10.56543 -10.55539 -10.55412 -10.54936 -10.54868 -10.54736 -10.54666 -10.54279 -10.53362 -10.52573 -1.23112 -1.19728 -1.14551 -1.12807 -1.09200 -1.08576 -1.03910 -0.99616 -0.95845 -0.92822 -0.90596 -0.87699 -0.85148 -0.83089 -0.80531 -0.79816 -0.77701 -0.76051 -0.75784 -0.74374 -0.74152 -0.71313 -0.71021 -0.69810 -0.68148 -0.67733 -0.64326 -0.63209 -0.58822 -0.57877 -0.53646 -0.49159 -0.44334 -0.40767 -0.35048 -0.32615 -0.28282 -0.26115 -0.18876 -0.18076 -0.17690 -0.16860 -0.13649 -0.12182 -0.12166 -0.11813 -0.10717 -0.09707 -0.08587 -0.08164 -0.05471 -0.03545 -0.03256 -0.01046 0.00258 0.02320 0.04071 0.04892 0.09812 0.13730 0.15182 0.16350 0.17171 0.17482 0.18263 0.20233 0.20519 0.21216 0.23009 0.23052 0.24207 0.24531 0.25641 0.26588 0.27845 0.28154 0.28174 0.29898 0.30149 0.30679 0.30871 0.31947 0.32827 0.33213 0.35550 0.36930 0.37934 0.40287 0.41145 0.43847 0.46228 0.49194 0.49888 0.50683 0.51920 0.52235 0.52904 0.53337 0.53999 0.57772 0.58971 0.59633 0.60342 0.63023 0.64016 0.64591 0.68631 0.69573 0.71190 0.72956 0.76013 0.77000 0.79555 0.82704 0.83665 0.86933 0.88073 0.89749 0.90040 0.91509 0.93638 0.98012 0.98289 0.99250 1.02167 1.02685 1.04923 1.06021 1.07543 1.07688 1.10375 1.13271 1.14144 1.14658 1.16922 1.20878 1.21650 1.27767 1.33120 1.40282 1.41248 1.43941 1.46534 1.46761 1.47319 1.49586 1.50010 1.52125 1.52779 1.55261 1.56148 1.57518 1.59121 1.60090 1.60536 1.62116 1.63307 1.66250 1.66977 1.67522 1.72225 1.72831 1.73643 1.74370 1.81205 1.82792 1.84829 1.88716 1.89230 1.91189 1.92290 1.93636 1.97811 1.97889 2.02168 2.05520 2.05716 2.07892 2.08165 2.09437 2.10889 2.12257 2.12322 2.16367 2.17286 2.18265 2.19191 2.20473 2.23577 2.24654 2.25715 2.26353 2.27853 2.29687 2.30486 2.36387 2.36539 2.38223 2.38570 2.41960 2.42383 2.44267 2.50757 2.54596 2.55237 2.65313 2.69378 2.74063 2.75581 2.81081 2.85818 2.86984 2.93523 2.93694 2.96090 2.99149 3.04757 3.08781 3.14186 3.20805 3.42227 3.51097 3.72308 3.76169 3.78311 3.79579 3.81619 3.81927 3.84918 3.94574 4.05421 4.06691 4.14440 4.20206 4.39926 4.56800 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C C C H H H H H H H H -0.032540 0.042936 0.128929 -0.021175 0.096378 -0.047336 -0.043676 -0.034774 -0.033260 0.065207 0.020108 0.071899 0.002510 -0.065891 0.247431 0.240287 0.216504 0.222903 0.226478 0.222613 0.236903 0.237566 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C C C C C C C C C C C C C C 0.214891 0.042936 0.128929 0.219112 0.096378 0.169168 0.179226 0.191704 0.189353 0.065207 0.020108 0.071899 0.239413 0.171675 2.00000 328.986 -9.826 151.032 0.058 -0.020 43.593 993.162 -235.139 534.697 0.352 -0.285 70.578 -391.4522 -0.7202 0.0001 0.0004 0.0007 3.9948 6.7809 82.0649 101.6371 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -391.4522 82.0643 101.6370 187.6697 234.4356 356.7726 358.4617 377.8719 399.9904 427.4065 464.3164 471.1309 496.4549 559.3955 575.1863 585.4640 617.5441 640.2715 710.7423 761.0406 782.7901 789.8632 838.0465 890.4800 914.8805 951.3933 971.3222 987.6566 1010.8842 1021.0308 1021.1544 1045.7975 1049.1087 1085.7784 1117.0022 1187.2762 1212.2888 1224.7629 1269.9610 1273.4152 1301.9977 1379.1926 1399.7361 1431.6974 1435.0681 1460.9228 1480.3388 1518.8998 1533.2922 1592.3236 1606.1999 1704.4601 3196.7150 3203.8340 3212.2308 3212.5077 3216.7280 3223.7146 3228.5549 3229.4938 2.7787 4.8718 4.3630 5.6765 4.9274 3.3812 6.1663 2.9050 7.2364 3.3128 2.8752 6.6468 8.7702 4.8222 4.5602 8.0023 7.1522 6.4037 4.6207 1.2222 5.9948 1.3557 7.0535 5.6710 1.4890 1.3726 1.4568 6.4909 1.4939 2.7970 1.4629 2.3569 1.4387 2.5272 1.7815 1.3188 1.1271 1.8614 2.1959 1.9540 1.7316 2.6357 4.6719 2.1579 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -537.4583519 6.445E-9 1.634E-4 0.165442 0.1750549 27.8167233,5.7209258,-33.5376491,25.0361573,0.1214727,0.0079637 C01 [X(C14H8)] 0.28277 -0.1832 0.0042087 0.5954805 -0.0275948 0.0027005 -0.2634263 0.165115 -0.0092476 -0.0127897 -0.0171943 0.0289928 -0.1644204 0.4575531 -0.0020994 0.6840546 -0.2193311 0.0126322 0.0144507 0.021093 0.1888624 -0.3637716 -0.7457984 -0.0003661 -0.7589686 -0.5890456 -0.0033494 -0.0075834 -0.0076403 -0.0093267 1.1907885 0.8053343 -0.000351 0.4126158 0.8138105 -0.0010973 0.0079206 0.0047219 0.1728081 -1.3900273 -0.5563407 -0.0007278 -0.3003919 -0.2367813 -0.0003397 -0.0147632 -0.009012 0.0352845 0.3492016 -0.4636813 -0.0003007 0.2160158 0.3400712 -0.0004737 -0.0006345 -0.0026187 0.0785958 0.1103299 0.6677979 0.0004404 0.2448871 0.0198474 -0.0003564 0.0018041 0.0039947 0.0187576 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-0.000103204 -0.000052622 0.000023029 0.000040088 -0.000028032 0.000030878 -0.000068155 0.000004344 0.000044887 0.000002844 0.000042904 -0.000040620 -0.000012495 0.000063380 -0.000009814 0.000016082 0.000013010 -0.000037684 -0.000046460 0.000023035 -0.000056578 0.000050220 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.7218,1.7754,-.0039;.916,.6516,-.0031;-.3902,.4143,-.007;-1.1366,-.7972,-.0052;-2.537,-.8135,-.0109;-3.2653,-2.0267,-.0096;-4.6761,-2.0097,-.0134;-5.3606,-.7996,-.0193;-4.654,.4381,-.0216;-3.2563,.4434,-.0177;-2.497,1.6258,-.0197;-1.1457,1.7874,-.0134;-.4027,2.9743,-.0113;1.0154,2.979,-.0053;2.8087,1.7303,-.0029;-.5747,-1.7279,.0008;-2.7373,-2.9773,-.006;-5.2231,-2.9475,-.0123;-6.4468,-.7877,-.0227;-5.1979,1.3782,-.0262;-.9474,3.9135,-.015;1.5532,3.9237,-.0037; Gaussian 16 27-Jan-2020 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 60 C1[X(C14H8)] RB3LYP 6-311++G(3df,3pd) SP # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.7218,1.7754,-.0039;.916,.6516,-.0031;-.3902,.4143,-.007;-1.1366,-.7972,-.0052;-2.537,-.8135,-.0109;-3.2653,-2.0267,-.0096;-4.6761,-2.0097,-.0134;-5.3606,-.7996,-.0193;-4.654,.4381,-.0216;-3.2563,.4434,-.0177;-2.497,1.6258,-.0197;-1.1457,1.7874,-.0134;-.4027,2.9743,-.0113;1.0154,2.979,-.0053;2.8087,1.7303,-.0029;-.5747,-1.7279,.0008;-2.7373,-2.9773,-.006;-5.2231,-2.9475,-.0123;-6.4468,-.7877,-.0227;-5.1979,1.3782,-.0262;-.9474,3.9135,-.015;1.5532,3.9237,-.0037; chk=anthracene-H2+.a6.q2.m1.chk # b3lyp/6-311++g(3df,3pd) geom=check guess=read scf=tight 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1616,11=2,14=-4,25=1,30=1,74=-5,116=-2/1,2,3 4/5=1/1 5/5=2,32=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 anthracene-H2+.a6.q2.m1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "anthracene-H2+.a6.q2.m1.chk" Charge = 2 Multiplicity = 1 6-311++G(3df,3pd) (5D, 7F) 782 A 690 A 690 980 782 45 45 731.7819730720 22 22 22 1.00e+00 60 F 0.000000 1.382796 0.000000 2.512591 1.327580 0.000000 3.845662 2.512489 1.423014 0.000000 4.983917 3.750958 2.473076 1.400451 0.000000 6.271092 4.965525 3.771520 2.458168 1.415026 0.000000 7.433744 6.193128 4.923929 3.741414 2.450911 1.410986 0.000000 7.535999 6.442212 5.116515 4.223979 2.823655 2.428192 1.390219 0.000000 6.514496 5.574069 4.263860 3.727993 2.459305 2.829127 2.447946 1.425297 0.000000 5.153268 4.177555 2.866325 2.456118 1.448190 2.470125 2.834355 2.443989 1.397627 0.000000 4.221451 3.549311 2.430329 2.778810 2.439589 3.732408 4.238567 3.752733 2.462321 1.405216 0.000000 2.867552 2.353884 1.567297 2.584696 2.949616 4.363473 5.184781 4.945516 3.758765 2.502219 1.360906 0.000000 2.439451 2.670893 2.560029 3.842259 4.347638 5.762259 6.565204 6.230805 4.950246 3.814233 2.490857 1.400229 0.000000 1.395615 2.329521 2.924679 4.346453 5.196406 6.586463 7.568440 7.411620 6.212736 4.967637 3.764091 2.467894 1.418157 0.000000 1.087820 2.178483 3.459006 4.685524 5.920053 7.141984 8.367219 8.552077 7.573699 6.200064 5.306711 3.954823 3.443919 2.185203 0.000000 4.188892 2.807903 2.150122 1.087201 2.164973 2.707174 4.111187 4.875176 4.618765 3.450572 3.865618 3.561443 4.705332 4.968271 4.838005 0.000000 6.517012 5.149338 4.124511 2.704567 2.173083 1.087392 2.166901 3.409402 3.916505 3.459877 4.609360 5.023508 6.393061 7.039932 7.274572 2.497602 0.000000 8.398622 7.116321 5.887128 4.617633 3.430617 2.163538 1.085634 2.152252 3.433145 3.919984 5.324139 6.248535 7.635635 8.604794 9.294677 4.805766 2.485968 0.000000 8.561247 7.502145 6.174708 5.310151 3.909871 3.414251 2.151371 1.086230 2.171827 3.419707 4.628783 5.893412 7.119184 8.358979 9.591863 5.946944 4.307515 2.482375 0.000000 6.931146 6.156990 4.903465 4.607290 3.447361 3.915198 3.427870 2.183936 1.086123 2.154922 2.712282 4.072839 5.053867 6.416282 8.014379 5.569868 5.002554 4.325796 2.500150 0.000000 3.419978 3.756631 3.543364 4.714597 4.987128 6.376435 6.999169 6.456830 5.081057 4.168107 2.763174 2.135352 1.085771 2.173917 4.344483 5.653773 7.119511 8.084264 7.234976 4.949264 0.000000 2.154950 3.333567 4.011631 5.433509 6.258665 7.656718 8.602940 8.373253 7.118891 5.936724 4.656706 3.442120 2.174226 1.087056 2.527306 6.038955 8.126048 9.650488 9.284261 7.215133 2.500636 0.000000 C14H8(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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:22nC0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:3.7317,-.7783,-.0013;2.4533,-1.3052,-.0006;1.2194,-.8152,-.0007;-.0552,-1.448,.0006;-1.2519,-.7205,-.0003;-2.5119,-1.3643,.0004;-3.6999,-.6031,.0014;-3.6402,.7858,.0009;-2.3855,1.462,-.0006;-1.1969,.7266,-.0015;.0732,1.3279,-.003;1.3052,.7497,-.0009;2.5638,1.3634,.0017;3.7695,.6168,.0028;4.63,-1.3918,-.0041;-.071,-2.5351,.0024;-2.5671,-2.4503,-.0003;-4.6604,-1.1093,.002;-4.5554,1.3709,.0013;-2.3494,2.5475,-.0009;2.5989,2.4486,.0022;4.7259,1.1336,.0049; 2.3032840 0.4447508 0.3727711 15 -537.597978880 PT13666.100S 2020-01-27T15:07:11.000 -10.57151 -10.56151 -10.55735 -10.55200 -10.55009 -10.53964 -10.53816 -10.53362 -10.53292 -10.53144 -10.53082 -10.52693 -10.51783 -10.50976 -1.23211 -1.19854 -1.14682 -1.12921 -1.09333 -1.08722 -1.04034 -0.99807 -0.96072 -0.93008 -0.90809 -0.87930 -0.85454 -0.83389 -0.80841 -0.80054 -0.78041 -0.76298 -0.76067 -0.74633 -0.74521 -0.71578 -0.71328 -0.70223 -0.68452 -0.68047 -0.64682 -0.63665 -0.59205 -0.58245 -0.54107 -0.49548 -0.44882 -0.41336 -0.35696 -0.33316 -0.29504 -0.27094 -0.24196 -0.22659 -0.21836 -0.21340 -0.19305 -0.19125 -0.18914 -0.18908 -0.18782 -0.17666 -0.17319 -0.16798 -0.16429 -0.16142 -0.15439 -0.14671 -0.13571 -0.13234 -0.12637 -0.12452 -0.11458 -0.11374 -0.11259 -0.10479 -0.10176 -0.09867 -0.09601 -0.09564 -0.09458 -0.08984 -0.08098 -0.07769 -0.07713 -0.07085 -0.06858 -0.06694 -0.06410 -0.06100 -0.05856 -0.05291 -0.04672 -0.04466 -0.04121 -0.04075 -0.03577 -0.03151 -0.03039 -0.02041 -0.01865 -0.01089 -0.00418 -0.00075 0.00264 0.00513 0.01057 0.01118 0.01295 0.01914 0.02479 0.02677 0.03218 0.03347 0.03629 0.03719 0.05476 0.05711 0.06492 0.06645 0.07395 0.07764 0.08041 0.08228 0.09080 0.09167 0.10048 0.10555 0.11346 0.12058 0.12445 0.12762 0.13182 0.13248 0.13518 0.13660 0.13813 0.14896 0.15057 0.15370 0.16714 0.17269 0.17441 0.17868 0.18217 0.18530 0.18932 0.19082 0.19469 0.19916 0.20657 0.20762 0.21955 0.22664 0.22742 0.23402 0.23799 0.25080 0.25091 0.25970 0.26107 0.26690 0.27117 0.27529 0.28153 0.28257 0.29065 0.29825 0.29990 0.30858 0.31327 0.32185 0.32581 0.32970 0.33735 0.34012 0.34127 0.36292 0.36502 0.36900 0.37307 0.37650 0.37724 0.38251 0.38525 0.38870 0.39539 0.40690 0.40881 0.41320 0.41988 0.42343 0.42913 0.43444 0.43618 0.43896 0.44020 0.44361 0.44699 0.45612 0.46353 0.47329 0.47334 0.48106 0.49181 0.49894 0.50691 0.50958 0.51067 0.51705 0.51790 0.52432 0.53384 0.54699 0.55274 0.55310 0.57434 0.57824 0.58589 0.59203 0.60086 0.60870 0.61798 0.61829 0.63029 0.63308 0.65070 0.65501 0.66797 0.67630 0.68052 0.68730 0.69946 0.70567 0.71569 0.72380 0.73036 0.73171 0.74180 0.75497 0.77075 0.78283 0.80034 0.80077 0.80779 0.82210 0.82573 0.83973 0.84996 0.86018 0.86363 0.86941 0.88313 0.90432 0.90928 0.92393 0.93521 0.95011 0.95525 0.97370 0.97763 0.98533 0.99338 0.99827 1.00455 1.00458 1.01530 1.03672 1.04611 1.04866 1.06148 1.06436 1.07061 1.07108 1.08038 1.08998 1.10920 1.11464 1.11965 1.13193 1.13273 1.14084 1.14558 1.15482 1.16303 1.18104 1.18156 1.19516 1.19793 1.20915 1.21019 1.21592 1.22208 1.22639 1.23987 1.24175 1.26356 1.27506 1.27959 1.28084 1.30433 1.31226 1.33028 1.34339 1.35107 1.35305 1.36404 1.37444 1.37515 1.40130 1.40235 1.41004 1.41954 1.43194 1.45383 1.46877 1.47220 1.48014 1.50533 1.51563 1.52163 1.55114 1.56512 1.58132 1.60108 1.63380 1.63943 1.64929 1.65733 1.66515 1.68107 1.68489 1.69216 1.69774 1.70819 1.71187 1.72248 1.74301 1.74498 1.75711 1.76379 1.77108 1.78417 1.79952 1.80798 1.83263 1.84028 1.87763 1.88333 1.89937 1.92600 1.94636 1.94869 1.96876 1.97844 2.00438 2.00950 2.03040 2.03921 2.04798 2.05764 2.08376 2.08843 2.10514 2.11491 2.12631 2.16600 2.20772 2.23976 2.24417 2.25990 2.26382 2.26551 2.28251 2.30379 2.30502 2.32554 2.34123 2.34873 2.35742 2.35979 2.38249 2.38608 2.39367 2.41918 2.42402 2.44128 2.44650 2.45634 2.45917 2.46614 2.47184 2.47909 2.49134 2.50093 2.50231 2.52607 2.52637 2.52867 2.55682 2.55826 2.56359 2.57056 2.58038 2.58223 2.60365 2.61755 2.62839 2.63140 2.65167 2.65571 2.66301 2.66378 2.67128 2.67443 2.68691 2.70872 2.71208 2.71482 2.72474 2.73127 2.74699 2.75456 2.75867 2.76895 2.77023 2.78565 2.78575 2.79201 2.80464 2.81054 2.81449 2.82344 2.84085 2.85290 2.87199 2.87783 2.88817 2.90408 2.91607 2.92915 2.94435 2.96979 2.97769 2.98682 2.99454 3.01428 3.01569 3.01877 3.04210 3.04980 3.05809 3.07168 3.08883 3.09977 3.10023 3.11823 3.12454 3.13389 3.13608 3.16681 3.20002 3.20491 3.22713 3.23039 3.24616 3.26499 3.28085 3.28752 3.31608 3.31918 3.35664 3.35731 3.37781 3.38610 3.42220 3.44185 3.45403 3.46529 3.47650 3.47893 3.49649 3.50687 3.51083 3.51454 3.53044 3.54189 3.54532 3.55666 3.57292 3.57465 3.59930 3.61170 3.63086 3.66850 3.69398 3.69941 3.70566 3.73153 3.73875 3.78248 3.80900 3.84984 3.86092 3.87559 3.87796 3.91629 3.94114 3.94960 3.96913 3.97128 3.97732 4.01071 4.01113 4.05526 4.06667 4.09023 4.09194 4.11313 4.12591 4.13333 4.14133 4.15501 4.17261 4.18149 4.20492 4.22149 4.22378 4.22886 4.24390 4.25716 4.27437 4.30121 4.32245 4.35499 4.36706 4.38033 4.39171 4.39381 4.45046 4.45617 4.48634 4.51033 4.51914 4.54693 4.55815 4.61910 4.62633 4.66940 4.70464 4.70523 4.74098 4.79295 4.83417 4.88477 4.90054 4.96679 5.05366 5.20189 5.25875 5.31971 5.35935 5.42731 5.46847 5.50812 5.52887 5.58457 5.66117 5.74226 5.97419 6.02189 6.04508 6.17272 6.36804 6.72267 6.74080 6.77140 6.78828 6.82838 6.84465 6.86117 6.86327 6.88582 6.89157 6.89543 6.91676 6.92932 6.93993 6.96593 6.97383 6.99223 7.00641 7.01541 7.02155 7.07474 7.09651 7.11786 7.11889 7.13825 7.15984 7.17078 7.17277 7.17981 7.18531 7.22744 7.23763 7.27863 7.28510 7.28769 7.29608 7.31871 7.32317 7.33586 7.44209 7.44526 7.45547 7.48856 7.51361 7.52271 7.56636 7.56715 7.57935 7.64397 7.65300 7.69949 7.71536 7.74354 7.76306 7.79026 7.83296 7.87373 7.88366 7.91306 7.96096 8.00290 8.02033 8.07593 8.08844 8.09142 8.09525 8.09822 8.10973 8.11189 8.12669 8.13051 8.14975 8.15982 8.16913 8.21121 8.24536 8.25785 8.31522 8.35106 8.38732 8.42836 8.51282 8.54336 8.74423 8.88237 9.04086 9.14325 9.19014 9.31833 9.35076 9.36205 9.37274 9.44967 9.51225 24.24159 24.37040 24.72584 24.90056 25.12425 25.18926 25.27730 25.31691 25.39064 25.40736 25.47437 25.51982 25.64966 25.71626 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C C C C C C C C C C C H H H H H H H H -0.306048 0.639075 0.150072 0.039902 0.009200 0.328027 -0.197246 -0.170953 0.184290 0.197948 0.143418 0.402527 -0.123696 -0.089861 0.100974 0.080427 0.088626 0.103291 0.105583 0.093114 0.105429 0.115902 2.00000 0.3677 -0.8175 0.0066 0.8964 28.5439 -46.3114 -77.3307 1.4636 -0.0121 0.0390 60.2433 -14.6120 -45.6313 1.4636 -0.0121 0.0390 26.2299 -4.9314 0.0068 -8.9645 8.8408 0.0624 -0.5303 -0.1549 0.0380 0.1148 -1165.5313 -511.6458 -81.0854 -12.8662 -0.2392 24.5949 0.1415 -0.0125 0.0347 -371.3450 -535.1036 -126.8741 0.3586 -0.0500 0.8141 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS26 ZGHIDA 2020-01-27T00:00:00.000 0 anthracene-H2+.a6.q2.m1 2 1 Version=EM64L-G16RevB.01 State=1-A HF=-537.5979789 RMSD=9.988e-09 Dipole=0.2929814,-0.1962857,0.0040892 Quadrupole=28.2191484,5.7062856,-33.925434,25.4714155,0.1246142,0.0058443 PG=C01 [X(C14H8)] 0 1.721786463 1.7754004941 -0.0039471044 0 0.9159922421 0.65164791 -0.0031182778 0 -0.3901880135 0.4142732834 -0.0070064994 0 -1.1366428759 -0.7972427796 -0.0052423056 0 -2.5369884132 -0.8134626984 -0.0109103576 0 -3.2652682784 -2.0266836377 -0.0095938773 0 -4.6761464249 -2.0096899109 -0.0134311802 0 -5.3605973954 -0.7996483958 -0.0193144116 0 -4.6539556816 0.4381416661 -0.021646768 0 -3.2563444913 0.443412243 -0.0177316183 0 -2.4969827631 1.6257823249 -0.0196585876 0 -1.1457251845 1.7874244098 -0.0133760906 0 -0.4027329907 2.9742682223 -0.0112595533 0 1.0154029316 2.9790459136 -0.0052514428 0 2.8086719007 1.7303287083 -0.0028849838 0 -0.5746522933 -1.7279067098 0.0008497355 0 -2.7372922416 -2.9772891127 -0.0060451483 0 -5.2230743306 -2.9474903047 -0.0122690646 0 -6.4467563431 -0.7877034008 -0.0227250011 0 -5.1979341279 1.3782106595 -0.0261711832 0 -0.9473844144 3.9135440056 -0.0149581533 0 1.5532054258 3.9237458495 -0.0037441268