Gaussian 09 GINC-PALADIO USAN Title EM64L-G09RevE.01 4-Oct-2016 Gaussian 09 30-Nov-2015 EM64L-G09RevE.01 24 24 (6D, 7F) 6-31G(d,p) UB3LYP 6-31G(d,p) FOpt # opt freq b3lyp/6-31g(d,p) symmetry=loose nosym 168.14979999999997 1 4 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;13;14;15;12;16;17;18;19;20;21;22;23;24/rA:24nC0C0C0C0C0C0C0C0C0C0C0H0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.7776,-2.2094,-.0147;-5.3437,-2.1883,-.0096;-4.6062,-.969,-.0102;-5.3303,.263,-.016;-6.754,.2122,-.021;-7.4706,-1.0305,-.0204;-3.1889,-.9421,-.0052;-4.6177,1.4883,-.017;-3.2004,1.5151,-.012;-2.4762,.2832,-.006;-1.0521,.3346,-.001;-.4954,-.598,.0035;-.3363,1.5772,-.002;-1.0294,2.7561,-.0077;-2.4637,2.7344,-.0128;-2.6387,-1.878,-.0007;-7.2908,-3.1645,-.0138;-4.7996,-3.1283,-.0053;-7.3092,1.1458,-.0255;-8.5547,-1.0151,-.0242;-5.1679,2.4242,-.0216;.7479,1.5612,.0019;-.5156,3.7109,-.0086;-3.0094,3.6735,-.0174; g09 /usr/local/gaussian/gaussian09/g09/l1.exe "/scratch/usan/H10C14.q1.m4-1.com/Gau-24759.inp" -scrdir="/scratch/usan/H10C14.q1.m4-1.com/" # opt freq b3lyp/6-31g(d,p) symmetry=loose nosym 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=4,18=3,40=1/2 3/5=1,6=6,7=101,11=2,16=1,25=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 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 2 6 17 3 18 4 7 5 8 6 19 20 10 16 9 21 10 15 11 12 13 14 22 15 23 24 1.434 1.3676 1.0843 1.4249 1.0861 1.429 1.4176 1.4246 1.4175 1.4345 1.0861 1.0843 1.4176 1.0856 1.4175 1.0856 1.429 1.4246 1.4249 1.0861 1.434 1.3676 1.0843 1.4345 1.0843 1.0861 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 1 1 1 2 2 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 11 11 13 13 13 14 14 14 15 15 15 6 17 17 3 18 18 4 7 7 5 8 8 6 19 19 5 20 20 10 16 16 9 21 21 10 15 15 9 11 11 12 13 13 14 22 22 15 23 23 14 24 24 119.6008 119.0994 121.2998 122.0127 119.2138 118.7735 118.3885 122.2517 119.3598 118.4042 119.374 122.2218 122.009 118.6993 119.2917 119.5849 121.2607 119.1544 121.271 119.3645 119.3646 121.2615 119.3693 119.3692 119.3739 122.2219 118.4042 119.3599 122.2517 118.3884 118.7734 122.0128 119.2138 119.6008 119.0994 121.2998 119.5849 121.2607 119.1544 122.009 118.6993 119.2917 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 17 17 2 2 17 17 1 1 18 18 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 19 19 3 3 16 16 4 4 21 21 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 22 22 13 13 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 3 18 3 18 5 20 5 20 4 7 4 7 5 8 5 8 10 16 10 16 6 19 6 19 9 21 9 21 1 20 1 20 9 11 9 11 10 15 10 15 7 11 7 11 14 24 14 24 12 13 12 13 14 22 14 22 15 23 15 23 9 24 9 24 -0.0007 -179.9906 -179.9886 0.0215 -0.0047 -179.9974 179.983 -0.0098 0.0068 179.9991 179.9967 -0.011 -0.0073 -179.9892 -179.9998 0.0182 179.9996 0.0 -0.0081 179.9923 0.0021 -179.9923 179.9835 -0.0109 -0.0181 179.9853 -179.9993 0.0041 0.004 179.9969 179.9984 -0.0087 -0.0025 -179.9987 179.9971 0.0009 0.0075 -179.9973 -179.996 -0.0007 0.003 179.9993 -179.9925 0.0038 -179.9986 0.0008 -0.0033 179.9962 0.003 179.992 -179.9932 -0.0042 0.004 -179.9984 179.9929 -0.0095 -0.0033 179.9979 179.9991 0.0004 0.0031 -179.9964 -179.9981 0.0024 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 142 144 24 1.00e+00 60 F Berny optimization. local minimum Step number 2 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01687 0.01690 0.01693 0.01694 0.01698 0.01701 0.01751 0.01753 0.01772 0.01774 0.01790 0.01798 0.01856 0.01857 0.01857 0.02021 0.02022 0.02022 0.02024 0.02214 0.02215 0.13944 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.21526 0.22008 0.22096 0.22608 0.23562 0.24212 0.24458 0.24489 0.24998 0.35247 0.35262 0.35263 0.35267 0.35321 0.35372 0.35479 0.35483 0.35484 0.35909 0.35971 0.37502 0.37638 0.38624 0.39577 0.39987 0.40080 0.40756 0.41170 0.41472 0.41898 0.42370 0.42821 0.43932 0.50145 0.51760 -3.95398813e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.71032 2.58399 2.04868 2.69260 2.05225 2.70050 2.67888 2.69231 2.67900 2.71066 2.05225 2.04868 2.67888 2.05140 2.67900 2.05139 2.70050 2.69234 2.69257 2.05225 2.71030 2.58399 2.04868 2.71068 2.04868 2.05225 2.08750 2.07930 2.11639 2.12940 2.08137 2.07241 2.06631 2.13366 2.08321 2.06652 2.08312 2.13354 2.12940 2.07231 2.08147 2.08724 2.11640 2.07954 2.11684 2.08329 2.08305 2.11686 2.08304 2.08328 2.08311 2.13363 2.06644 2.08322 2.13357 2.06639 2.07249 2.12941 2.08129 2.08742 2.07933 2.11643 2.08732 2.11635 2.07951 2.12939 2.07224 2.08156 0.00003 -3.14158 -3.14151 0.00006 0.00003 -3.14158 3.14158 -0.00004 -0.00007 3.14154 3.14155 -0.00003 0.00003 -3.14157 -3.14157 0.00001 3.14158 -0.00004 -0.00000 3.14156 0.00003 3.14155 -3.14155 -0.00003 -0.00005 3.14155 3.14154 -0.00005 -0.00007 3.14155 -3.14159 0.00003 0.00003 3.14157 -3.14154 0.00001 0.00007 -3.14157 -3.14152 0.00002 -0.00006 3.14158 3.14158 0.00003 3.14159 -0.00002 -0.00005 3.14152 -0.00001 -3.14154 3.14154 0.00001 -0.00003 3.14157 -3.14156 0.00003 0.00001 -3.14157 -3.14159 0.00003 0.00003 -3.14154 -3.14158 0.00004 0.00003 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00000 -0.00004 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00003 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 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 0.00004 -0.00004 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00003 -0.00003 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00003 -0.00004 -0.00003 -0.00001 -0.00003 -0.00003 0.00001 0.00006 -0.00007 -0.00001 0.00007 -0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00004 -0.00001 0.00006 -0.00005 0.00001 0.00000 -0.00001 0.00003 -0.00000 -0.00002 0.00004 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00000 -0.00001 0.00001 -0.00005 -0.00001 0.00006 -0.00000 0.00006 -0.00006 0.00002 -0.00000 -0.00001 -0.00001 0.00005 -0.00005 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 0.00003 0.00001 -0.00002 -0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00007 0.00004 0.00004 -0.00008 0.00002 0.00006 -0.00002 -0.00004 -0.00006 -0.00005 0.00002 0.00003 0.00002 0.00003 -0.00010 0.00004 0.00006 -0.00002 -0.00009 0.00002 0.00008 0.00004 0.00003 -0.00006 0.00003 0.00002 -0.00003 0.00007 -0.00005 -0.00011 0.00012 -0.00001 0.00011 -0.00005 -0.00006 0.00001 0.00004 -0.00004 -0.00010 0.00012 -0.00001 0.00012 -0.00003 -0.00009 0.00003 0.00001 -0.00004 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00007 0.00011 -0.00001 -0.00010 0.00011 -0.00003 0.00008 -0.00005 0.00013 -0.00003 -0.00010 -0.00011 0.00012 -0.00001 -0.00005 -0.00002 -0.00006 -0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00010 0.00004 0.00007 0.00000 -0.00006 0.00000 0.00000 0.00006 0.00001 0.00002 -0.00005 -0.00004 -0.00003 0.00010 -0.00009 0.00004 -0.00002 -0.00004 0.00004 0.00002 0.00007 0.00003 -0.00005 -0.00009 -0.00001 0.00003 -0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00001 0.00005 0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00003 0.00002 0.00002 -0.00007 0.00005 -0.00004 0.00007 0.00006 -0.00002 -0.00003 -0.00005 -0.00003 -0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00011 0.00000 0.00001 -0.00009 -0.00001 0.00007 -0.00001 -0.00002 -0.00003 -0.00006 -0.00000 -0.00000 0.00002 0.00001 -0.00007 0.00002 0.00007 -0.00000 -0.00011 -0.00001 0.00012 0.00000 0.00001 -0.00007 0.00000 -0.00000 -0.00002 0.00013 -0.00011 -0.00012 0.00019 -0.00007 0.00011 -0.00005 -0.00006 0.00001 0.00000 -0.00001 -0.00011 0.00018 -0.00007 0.00013 -0.00003 -0.00010 0.00006 0.00000 -0.00006 0.00006 -0.00006 0.00000 -0.00002 0.00003 -0.00000 -0.00003 -0.00009 0.00012 -0.00006 -0.00011 0.00017 -0.00003 0.00015 -0.00012 0.00014 -0.00003 -0.00011 -0.00011 0.00017 -0.00006 -0.00005 -0.00003 -0.00007 -0.00006 -0.00002 0.00000 0.00000 0.00003 0.00008 0.00003 0.00007 0.00002 -0.00004 -0.00002 0.00000 0.00003 0.00001 0.00002 -0.00004 -0.00003 -0.00003 0.00008 -0.00005 0.00005 0.00001 -0.00002 0.00004 0.00001 0.00006 0.00003 -0.00005 -0.00007 -0.00000 0.00003 -0.00001 0.00002 -0.00005 -0.00002 -0.00002 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00006 0.00004 -0.00003 0.00006 0.00005 -0.00001 -0.00001 -0.00005 -0.00002 -0.00004 -0.00002 0.00000 0.00001 -0.00002 -0.00001 2.71043 2.58399 2.04869 2.69250 2.05224 2.70057 2.67886 2.69228 2.67897 2.71060 2.05225 2.04868 2.67890 2.05141 2.67893 2.05141 2.70057 2.69233 2.69245 2.05225 2.71041 2.58399 2.04869 2.71061 2.04868 2.05224 2.08748 2.07943 2.11627 2.12928 2.08156 2.07235 2.06642 2.13361 2.08315 2.06653 2.08312 2.13353 2.12929 2.07249 2.08140 2.08738 2.11637 2.07944 2.11690 2.08330 2.08299 2.11692 2.08298 2.08329 2.08309 2.13366 2.06644 2.08319 2.13349 2.06651 2.07243 2.12929 2.08147 2.08739 2.07947 2.11632 2.08746 2.11632 2.07940 2.12927 2.07241 2.08150 -0.00001 3.14157 -3.14159 -0.00000 0.00001 -3.14158 3.14158 -0.00001 0.00001 3.14157 -3.14157 -0.00001 -0.00001 -3.14158 -3.14157 0.00004 3.14159 -0.00002 -0.00004 3.14154 0.00001 -3.14155 3.14158 0.00002 -0.00004 3.14153 3.14158 -0.00004 -0.00001 3.14158 3.14155 -0.00004 0.00003 -3.14158 -3.14155 0.00003 0.00003 -3.14159 -3.14154 0.00003 -0.00002 3.14159 -3.14159 0.00002 3.14159 -0.00003 -0.00003 3.14154 0.00000 3.14159 3.14158 -0.00002 0.00003 -3.14157 -3.14157 0.00002 -0.00004 -3.14159 3.14156 0.00001 0.00004 -3.14153 3.14159 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000012 0.000502 0.000106 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.308916e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 2 6 17 3 18 4 7 5 8 6 19 20 10 16 9 21 10 15 11 12 13 14 22 15 23 24 1.4342 1.3674 1.0841 1.4249 1.086 1.429 1.4176 1.4247 1.4177 1.4344 1.086 1.0841 1.4176 1.0856 1.4177 1.0855 1.429 1.4247 1.4248 1.086 1.4342 1.3674 1.0841 1.4344 1.0841 1.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 1 1 1 2 2 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 11 11 13 13 13 14 14 14 15 15 15 6 17 17 3 18 18 4 7 7 5 8 8 6 19 19 5 20 20 10 16 16 9 21 21 10 15 15 9 11 11 12 13 13 14 22 22 15 23 23 14 24 24 119.6048 119.1351 121.2601 122.0056 119.2538 118.7406 118.3907 122.25 119.3593 118.4031 119.3541 122.2429 122.0055 118.7348 119.2596 119.5902 121.2608 119.149 121.2861 119.3639 119.3499 121.2872 119.3494 119.3634 119.3536 122.2482 118.3983 119.3598 122.2446 118.3956 118.7447 122.0062 119.2492 119.6006 119.1366 121.2628 119.5945 121.258 119.1474 122.0048 118.7308 119.2644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 17 17 2 2 17 17 1 1 18 18 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 19 19 3 3 16 16 4 4 21 21 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 22 22 13 13 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 3 18 3 18 5 20 5 20 4 7 4 7 5 8 5 8 10 16 10 16 6 19 6 19 9 21 9 21 1 20 1 20 9 11 9 11 10 15 10 15 7 11 7 11 14 24 14 24 12 13 12 13 14 22 14 22 15 23 15 23 9 24 9 0.002 180.0007 -179.9954 0.0033 0.0019 -179.9995 179.9993 -0.0022 -0.0039 179.9969 -180.0027 -0.0018 0.0019 -179.9985 -179.9989 0.0007 179.999 -0.0025 -0.0001 179.9984 0.0019 -180.0024 180.0023 -0.002 -0.0028 179.9973 179.9968 -0.0031 -0.0039 179.9975 180.0004 0.0018 0.0015 -180.0011 -179.997 0.0004 0.0042 -179.9988 -179.9959 0.0011 -0.0035 179.999 -180.0006 0.0019 179.9999 -0.0013 -0.003 179.9958 -0.0004 180.0029 179.997 0.0003 -0.0015 -180.0015 -179.9981 0.0018 0.0004 -179.9986 180.0004 0.0015 0.0019 -179.9969 180.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 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0.38130 0.39132 0.39779 0.40204 0.41715 0.41963 0.42197 0.42460 0.42851 0.44555 0.45849 0.45960 0.46160 0.46839 0.47456 0.47524 0.47560 0.48440 0.48978 0.50266 0.53681 0.55501 0.58269 0.60457 0.64094 0.65919 0.66568 0.66955 0.67167 0.67849 0.68905 0.69170 0.69474 0.70139 0.74129 0.74684 0.75902 0.76720 0.77016 0.79492 0.81350 0.83288 0.84731 0.86116 0.88806 0.89781 0.91338 0.94616 0.97801 0.99014 1.00739 1.02748 1.06087 1.06478 1.07730 1.10667 1.11884 1.16209 1.17481 1.19302 1.19846 1.19861 1.20156 1.22945 1.25775 1.25832 1.25938 1.27872 1.28431 1.31023 1.32757 1.37527 1.37640 1.38491 1.54236 1.55348 1.59750 1.62826 1.64032 1.66482 1.66556 1.67194 1.67929 1.69735 1.71068 1.72495 1.72599 1.73536 1.75190 1.76335 1.77158 1.77912 1.78212 1.80645 1.84075 1.84444 1.84613 1.86746 1.87032 1.91294 1.91764 1.92289 2.04252 2.07085 2.08789 2.09171 2.09789 2.10984 2.13071 2.13907 2.14708 2.17492 2.18645 2.21347 2.23649 2.24131 2.26892 2.27711 2.27741 2.28903 2.29522 2.29692 2.30459 2.36209 2.37404 2.39142 2.40794 2.40931 2.41286 2.41823 2.43517 2.43926 2.44541 2.47032 2.47874 2.49182 2.52348 2.54569 2.58103 2.58614 2.59224 2.62346 2.66271 2.69276 2.72470 2.74199 2.82353 2.86204 2.91459 2.94701 2.98792 3.01234 3.02737 3.09453 3.09528 3.13517 3.15241 3.17049 3.25245 3.28503 3.28825 3.30463 3.48319 3.67998 3.68495 3.92509 3.93713 3.97142 3.98160 3.98388 4.00043 4.04408 4.15000 4.23753 4.25078 4.35226 4.38948 4.59408 4.78130 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0E-4 1.0 -0.0028 1.0 -4.0E-4 0.0035 -0.0035 0.0028 1.0 -0.0709 -0.0627 0.1336 -9.516 -8.415 17.931 -3.396 -3.003 6.398 -3.174 -2.807 5.981 1 C 13 -0.1193 0.9929 -0.0031 0.9929 0.1193 0.0032 -0.0035 0.0027 1.0 -0.279 -0.2756 0.5546 -37.442 -36.982 74.424 -13.36 -13.196 26.556 -12.489 -12.336 24.825 2 C 13 -0.0035 0.0027 1.0 -0.488 0.8728 -0.004 0.8728 0.488 0.0018 -0.0209 -0.0024 0.0234 -2.806 -0.328 3.134 -1.001 -0.117 1.118 -0.936 -0.109 1.046 3 C 13 -0.0034 0.0026 1.0 -0.5252 0.851 -0.004 0.851 0.5252 0.0015 -0.0215 -0.0022 0.0236 -2.884 -0.289 3.173 -1.029 -0.103 1.132 -0.962 -0.096 1.058 4 C 13 0.8102 -0.5862 0.0045 0.5862 0.8102 -2.0E-4 -0.0035 0.0028 1.0 -0.2791 -0.2756 0.5547 -37.447 -36.983 74.431 -13.362 -13.197 26.559 -12.491 -12.336 24.827 5 C 13 0.8725 -0.4886 0.0044 0.4886 0.8725 -7.0E-4 -0.0035 0.0028 1.0 -0.0713 -0.0631 0.1344 -9.57 -8.469 18.039 -3.415 -3.022 6.437 -3.192 -2.825 6.017 6 C 13 -0.5068 0.862 -0.0042 0.862 0.5068 0.0017 -0.0036 0.0028 1.0 -0.256 -0.2433 0.4993 -34.353 -32.644 66.997 -12.258 -11.648 23.906 -11.459 -10.889 22.348 7 C 13 -0.5068 0.862 -0.0042 0.862 0.5068 0.0017 -0.0036 0.0028 1.0 -0.2562 -0.2435 0.4998 -34.386 -32.682 67.067 -12.27 -11.662 23.931 -11.47 -10.901 22.371 8 C 13 -0.0037 0.0029 1.0 -0.4881 0.8728 -0.0043 0.8728 0.4881 0.0018 -0.0215 -0.0022 0.0236 -2.884 -0.29 3.174 -1.029 -0.103 1.132 -0.962 -0.097 1.059 9 C 13 -0.0037 0.0029 1.0 -0.5253 0.8509 -0.0044 0.8509 0.5253 0.0017 -0.0209 -0.0024 0.0234 -2.807 -0.327 3.134 -1.002 -0.117 1.118 -0.936 -0.109 1.045 10 C 13 0.8097 -0.5868 0.0045 0.5868 0.8097 -1.0E-4 -0.0036 0.0027 1.0 -0.279 -0.2756 0.5546 -37.44 -36.981 74.421 -13.36 -13.196 26.555 -12.489 -12.335 24.824 11 C 13 0.8442 0.536 0.0016 -0.0036 0.0027 1.0 -0.536 0.8442 -0.0043 -0.0325 -0.0085 0.041 -17.353 -4.522 21.875 -6.192 -1.614 7.805 -5.788 -1.508 7.297 12 H 1 0.8739 -0.486 0.0044 0.486 0.8739 -6.0E-4 -0.0036 0.0027 1.0 -0.0709 -0.0627 0.1335 -9.509 -8.408 17.917 -3.393 -3.0 6.393 -3.172 -2.805 5.976 13 C 13 -0.0025 1.0 -0.0027 1.0 0.0025 0.0036 -0.0036 0.0027 1.0 -0.0714 -0.0632 0.1345 -9.577 -8.476 18.052 -3.417 -3.024 6.442 -3.194 -2.827 6.022 14 C 13 -0.1184 0.993 -0.0032 0.993 0.1185 0.0033 -0.0036 0.0028 1.0 -0.2791 -0.2756 0.5547 -37.449 -36.985 74.434 -13.363 -13.197 26.56 -12.492 -12.337 24.829 15 C 13 0.862 0.5069 0.0017 -0.0036 0.0028 1.0 -0.5069 0.862 -0.0042 -0.0241 -0.0096 0.0337 -12.844 -5.132 17.975 -4.583 -1.831 6.414 -4.284 -1.712 5.996 16 H 1 0.7753 -0.6316 0.0044 -0.0035 0.0027 1.0 0.6316 0.7753 1.0E-4 -0.0123 -0.0078 0.0201 -6.587 -4.161 10.748 -2.351 -1.485 3.835 -2.197 -1.388 3.585 17 H 1 0.8789 0.477 0.0018 -0.0035 0.0027 1.0 -0.477 0.8789 -0.0041 -0.0325 -0.0085 0.041 -17.354 -4.522 21.876 -6.192 -1.614 7.806 -5.789 -1.509 7.297 18 H 1 0.8445 0.5356 0.0015 -0.0035 0.0027 1.0 -0.5356 0.8445 -0.0042 -0.0325 -0.0085 0.041 -17.351 -4.524 21.875 -6.191 -1.614 7.806 -5.788 -1.509 7.297 19 H 1 -0.1747 0.9846 -0.0033 -0.0035 0.0028 1.0 0.9846 0.1747 0.003 -0.0124 -0.0078 0.0202 -6.615 -4.159 10.774 -2.36 -1.484 3.844 -2.206 -1.387 3.594 20 H 1 0.862 0.5069 0.0017 -0.0036 0.0028 1.0 -0.5069 0.862 -0.0042 -0.0241 -0.0096 0.0337 -12.861 -5.13 17.991 -4.589 -1.83 6.42 -4.29 -1.711 6.001 21 H 1 -0.1748 0.9846 -0.0033 -0.0036 0.0027 1.0 0.9846 0.1748 0.0031 -0.0123 -0.0078 0.0201 -6.584 -4.161 10.745 -2.349 -1.485 3.834 -2.196 -1.388 3.584 22 H 1 0.7754 -0.6315 0.0045 -0.0036 0.0027 1.0 0.6315 0.7754 2.0E-4 -0.0124 -0.0078 0.0202 -6.618 -4.159 10.777 -2.362 -1.484 3.846 -2.208 -1.387 3.595 23 H 1 -18.7487 1.3123 -0.0534 18.7946 40.7257 -47.1964 -81.8775 8.4395 0.3477 -0.0604 70.1751 -17.7470 -52.4281 8.4395 0.3477 -0.0604 94.4026 -38.8711 2.7371 191.6429 -94.7445 -1.5346 319.5938 -22.3679 0.5010 0.1242 -3629.3810 -1038.9872 -82.8844 320.2235 4.7491 -202.2996 -0.1433 -13.7924 0.5806 -1232.2221 -1709.8909 -258.8717 0.2047 -2.7957 -101.0251 0 -539.1872303 3.780122 0. 3.750362 7.255E-9 1.953E-5 52.1734601,-13.1944691,-38.9789909,6.274531,0.2585033,-0.0449083 C01 [X(C14H10)] -0.0000183 0.0000331 0.0000383 -0.000022990 -0.000003440 0.000000095 0.000055635 0.000001640 0.000001209 -0.000029636 -0.000050183 -0.000005494 -0.000002846 0.000025666 0.000002326 -0.000006029 0.000018010 0.000004581 0.000036664 0.000017826 -0.000002945 -0.000019581 0.000001543 -0.000000557 0.000033745 -0.000025902 0.000001513 -0.000037002 0.000013764 -0.000002744 0.000066723 0.000015302 0.000001567 -0.000039264 -0.000053943 0.000003463 -0.000010860 -0.000008770 -0.000000979 0.000020574 0.000017532 -0.000001450 -0.000035975 -0.000029267 0.000001570 -0.000001774 0.000020001 -0.000000345 0.000005804 -0.000003455 -0.000000149 -0.000016241 0.000001056 -0.000001751 0.000011868 0.000006337 0.000000808 -0.000013326 -0.000003387 -0.000002140 -0.000003604 0.000005608 0.000000594 -0.000007422 0.000006186 0.000000274 0.000006210 0.000013549 -0.000000867 -0.000001689 0.000005868 0.000000774 0.000011016 0.000008458 0.000000646 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;13;14;15;12;16;17;18;19;20;21;22;23;24/rA:24nC0C0C0C0C0C0C0C0C0C0C0H0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.7776,-2.2096,-.0146;-5.3435,-2.1883,-.0096;-4.6064,-.9689,-.0103;-5.3307,.263,-.0162;-6.7544,.212,-.0212;-7.4707,-1.0308,-.0202;-3.189,-.9419,-.0053;-4.6177,1.4883,-.0171;-3.2003,1.5154,-.012;-2.4761,.2834,-.0061;-1.0522,.3345,-.0011;-.4962,-.5984,.0034;-.3361,1.5771,-.0019;-1.029,2.756,-.0076;-2.4632,2.7346,-.0127;-2.6388,-1.8776,-.0007;-7.2913,-3.1642,-.0137;-4.7989,-3.1278,-.0051;-7.3103,1.1449,-.0257;-8.5547,-1.0156,-.0241;-5.168,2.424,-.0216;.7479,1.5617,.002;-.5151,3.7105,-.0084;-3.0081,3.674,-.0173; Gaussian 09 GINC-PALADIO USAN Title EM64L-G09RevE.01 UB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/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 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;13;14;15;12;16;17;18;19;20;21;22;23;24/rA:24nC0C0C0C0C0C0C0C0C0C0C0H0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.7776,-2.2096,-.0146;-5.3435,-2.1883,-.0096;-4.6064,-.9689,-.0103;-5.3307,.263,-.0162;-6.7544,.212,-.0212;-7.4707,-1.0308,-.0202;-3.189,-.9419,-.0053;-4.6177,1.4883,-.0171;-3.2003,1.5154,-.012;-2.4761,.2834,-.0061;-1.0522,.3345,-.0011;-.4962,-.5984,.0034;-.3361,1.5771,-.0019;-1.029,2.756,-.0076;-2.4632,2.7346,-.0127;-2.6388,-1.8776,-.0007;-7.2913,-3.1642,-.0137;-4.7989,-3.1278,-.0051;-7.3103,1.1449,-.0257;-8.5547,-1.0156,-.0241;-5.168,2.424,-.0216;.7479,1.5617,.002;-.5151,3.7105,-.0084;-3.0081,3.674,-.0173; Title Redundant internal coordinates found in file. Charge = 1 Multiplicity = 4 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 2 6 17 3 18 4 7 5 8 6 19 20 10 16 9 21 10 15 11 12 13 14 22 15 23 24 1.4342 1.3674 1.0841 1.4249 1.086 1.429 1.4176 1.4247 1.4177 1.4344 1.086 1.0841 1.4176 1.0856 1.4177 1.0855 1.429 1.4247 1.4248 1.086 1.4342 1.3674 1.0841 1.4344 1.0841 1.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 1 1 1 2 2 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 11 11 13 13 13 14 14 14 15 15 15 6 17 17 3 18 18 4 7 7 5 8 8 6 19 19 5 20 20 10 16 16 9 21 21 10 15 15 9 11 11 12 13 13 14 22 22 15 23 23 14 24 24 119.6048 119.1351 121.2601 122.0056 119.2538 118.7406 118.3907 122.25 119.3593 118.4031 119.3541 122.2429 122.0055 118.7348 119.2596 119.5902 121.2608 119.149 121.2861 119.3639 119.3499 121.2872 119.3494 119.3634 119.3536 122.2482 118.3983 119.3598 122.2446 118.3956 118.7447 122.0062 119.2492 119.6006 119.1366 121.2628 119.5945 121.258 119.1474 122.0048 118.7308 119.2644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D57 D58 D59 D60 D61 D62 D63 D64 6 6 17 17 2 2 17 17 1 1 18 18 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 19 19 3 3 16 16 4 4 21 21 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 22 22 13 13 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 3 18 3 18 5 20 5 20 4 7 4 7 5 8 5 8 10 16 10 16 6 19 6 19 9 21 9 21 1 20 1 20 9 11 9 11 10 15 10 15 7 11 7 11 14 24 14 24 12 13 12 13 14 22 14 22 15 23 15 23 9 24 9 24 0.002 -179.9993 -179.9954 0.0033 0.0019 -179.9995 179.9993 -0.0022 -0.0039 179.9969 179.9973 -0.0018 0.0019 -179.9985 -179.9989 0.0007 179.999 -0.0025 -0.0001 179.9984 0.0019 179.9976 -179.9977 -0.002 -0.0028 179.9973 179.9968 -0.0031 -0.0039 179.9975 -179.9996 0.0018 0.0015 179.9989 -179.997 0.0004 0.0042 -179.9988 -179.9959 0.0011 -0.0035 179.999 179.9994 0.0019 179.9999 -0.0013 -0.003 179.9958 -0.0004 -179.9971 179.997 0.0003 -0.0015 179.9985 -179.9981 0.0018 0.0004 -179.9986 -179.9996 0.0015 0.0019 -179.9969 -179.9991 0.002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00922 0.00939 0.00954 0.01001 0.01184 0.01315 0.01359 0.01706 0.01722 0.01785 0.01919 0.02000 0.02037 0.02173 0.02205 0.02298 0.02304 0.02326 0.02351 0.02501 0.02546 0.07509 0.11054 0.11163 0.11317 0.11929 0.12137 0.12312 0.12337 0.12641 0.12762 0.14633 0.17040 0.17189 0.18197 0.18590 0.18989 0.19805 0.19912 0.20337 0.20973 0.25201 0.28815 0.29044 0.30230 0.30814 0.31563 0.32649 0.33757 0.36132 0.36190 0.36343 0.36372 0.36387 0.36425 0.36538 0.36672 0.36791 0.36800 0.37070 0.38289 0.39156 0.42439 0.46739 0.51357 0.51880 Angle between quadratic step and forces= 28.13 degrees. 1 2 0.00010710 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.71032 2.58399 2.04868 2.69260 2.05225 2.70050 2.67888 2.69231 2.67900 2.71066 2.05225 2.04868 2.67888 2.05140 2.67900 2.05139 2.70050 2.69234 2.69257 2.05225 2.71030 2.58399 2.04868 2.71068 2.04868 2.05225 2.08750 2.07930 2.11639 2.12940 2.08137 2.07241 2.06631 2.13366 2.08321 2.06652 2.08312 2.13354 2.12940 2.07231 2.08147 2.08724 2.11640 2.07954 2.11684 2.08329 2.08305 2.11686 2.08304 2.08328 2.08311 2.13363 2.06644 2.08322 2.13357 2.06639 2.07249 2.12941 2.08129 2.08742 2.07933 2.11643 2.08732 2.11635 2.07951 2.12939 2.07224 2.08156 0.00003 -3.14158 -3.14151 0.00006 0.00003 -3.14158 3.14158 -0.00004 -0.00007 3.14154 3.14155 -0.00003 0.00003 -3.14157 -3.14157 0.00001 3.14158 -0.00004 -0.00000 3.14156 0.00003 3.14155 -3.14155 -0.00003 -0.00005 3.14155 3.14154 -0.00005 -0.00007 3.14155 -3.14159 0.00003 0.00003 3.14157 -3.14154 0.00001 0.00007 -3.14157 -3.14152 0.00002 -0.00006 3.14158 3.14158 0.00003 3.14159 -0.00002 -0.00005 3.14152 -0.00001 -3.14154 3.14154 0.00001 -0.00003 3.14157 -3.14156 0.00003 0.00001 -3.14157 -3.14159 0.00003 0.00003 -3.14154 -3.14158 0.00004 0.00003 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00000 -0.00004 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00003 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00001 0.00002 -0.00017 -0.00000 0.00006 0.00001 0.00006 -0.00006 -0.00015 0.00000 0.00001 0.00006 0.00002 -0.00012 0.00003 0.00006 0.00009 -0.00020 -0.00000 0.00022 0.00001 0.00001 -0.00016 0.00002 0.00000 -0.00002 0.00013 -0.00010 -0.00013 0.00015 -0.00002 0.00012 -0.00002 -0.00011 0.00000 0.00002 -0.00003 -0.00011 0.00016 -0.00004 0.00014 -0.00007 -0.00007 0.00009 -0.00000 -0.00009 0.00007 -0.00008 0.00000 -0.00001 0.00002 -0.00001 -0.00008 -0.00006 0.00013 -0.00002 -0.00012 0.00014 -0.00004 0.00014 -0.00010 0.00016 -0.00007 -0.00009 -0.00012 0.00015 -0.00003 -0.00007 -0.00007 -0.00008 -0.00008 -0.00000 0.00002 0.00001 0.00003 0.00010 0.00005 0.00010 0.00006 -0.00006 -0.00003 -0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00008 -0.00004 0.00005 0.00002 -0.00000 0.00005 0.00003 0.00004 0.00002 -0.00005 -0.00007 0.00000 0.00003 -0.00000 0.00002 -0.00004 -0.00002 -0.00002 -0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00005 0.00002 -0.00003 0.00005 0.00005 0.00001 0.00001 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00020 0.00001 0.00002 -0.00017 -0.00000 0.00006 0.00001 0.00006 -0.00006 -0.00015 0.00000 0.00001 0.00006 0.00002 -0.00012 0.00003 0.00006 0.00009 -0.00020 -0.00000 0.00022 0.00001 0.00001 -0.00016 0.00002 0.00000 -0.00002 0.00013 -0.00010 -0.00013 0.00015 -0.00002 0.00012 -0.00002 -0.00011 0.00000 0.00002 -0.00003 -0.00011 0.00016 -0.00004 0.00014 -0.00007 -0.00007 0.00009 -0.00000 -0.00009 0.00007 -0.00008 0.00000 -0.00001 0.00002 -0.00001 -0.00008 -0.00006 0.00013 -0.00002 -0.00012 0.00014 -0.00004 0.00014 -0.00010 0.00016 -0.00007 -0.00009 -0.00012 0.00015 -0.00003 -0.00007 -0.00007 -0.00008 -0.00008 -0.00000 0.00002 0.00001 0.00003 0.00010 0.00005 0.00010 0.00006 -0.00006 -0.00003 -0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00008 -0.00004 0.00005 0.00002 -0.00000 0.00005 0.00003 0.00004 0.00002 -0.00005 -0.00007 0.00000 0.00003 -0.00000 0.00002 -0.00004 -0.00002 -0.00002 -0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00005 0.00002 -0.00003 0.00005 0.00005 0.00001 0.00001 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00001 2.71052 2.58400 2.04870 2.69243 2.05225 2.70057 2.67889 2.69237 2.67894 2.71052 2.05225 2.04869 2.67894 2.05142 2.67889 2.05142 2.70057 2.69243 2.69237 2.05225 2.71052 2.58400 2.04869 2.71052 2.04870 2.05225 2.08747 2.07943 2.11628 2.12927 2.08153 2.07239 2.06643 2.13365 2.08311 2.06653 2.08315 2.13351 2.12929 2.07247 2.08143 2.08738 2.11633 2.07947 2.11693 2.08329 2.08296 2.11693 2.08296 2.08329 2.08311 2.13365 2.06643 2.08315 2.13351 2.06653 2.07247 2.12929 2.08143 2.08738 2.07947 2.11633 2.08747 2.11629 2.07943 2.12927 2.07239 2.08153 -0.00003 3.14153 -3.14159 -0.00003 0.00003 -3.14157 3.14159 -0.00001 0.00003 3.14159 -3.14154 0.00002 -0.00002 -3.14159 -3.14158 0.00003 3.14159 -0.00002 -0.00003 3.14154 0.00002 -3.14156 3.14159 0.00001 -0.00003 3.14154 3.14159 -0.00002 -0.00003 3.14157 3.14155 -0.00004 0.00003 -3.14159 -3.14154 0.00002 0.00003 -3.14159 -3.14154 0.00002 -0.00003 3.14159 3.14159 0.00002 -3.14159 -0.00002 -0.00003 3.14154 -0.00001 -3.14159 3.14156 -0.00002 0.00003 -3.14157 -3.14155 0.00004 -0.00003 -3.14159 3.14157 0.00001 0.00003 -3.14153 3.14159 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000012 0.000404 0.000107 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.154138e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 2 6 17 3 18 4 7 5 8 6 19 20 10 16 9 21 10 15 11 12 13 14 22 15 23 24 1.4342 1.3674 1.0841 1.4249 1.086 1.429 1.4176 1.4247 1.4177 1.4344 1.086 1.0841 1.4176 1.0856 1.4177 1.0855 1.429 1.4247 1.4248 1.086 1.4342 1.3674 1.0841 1.4344 1.0841 1.086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 1 1 1 2 2 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 11 11 13 13 13 14 14 14 15 15 15 6 17 17 3 18 18 4 7 7 5 8 8 6 19 19 5 20 20 10 16 16 9 21 21 10 15 15 9 11 11 12 13 13 14 22 22 15 23 23 14 24 24 119.6048 119.1351 121.2601 122.0056 119.2538 118.7406 118.3907 122.25 119.3593 118.4031 119.3541 122.2429 122.0055 118.7348 119.2596 119.5902 121.2608 119.149 121.2861 119.3639 119.3499 121.2872 119.3494 119.3634 119.3536 122.2482 118.3983 119.3598 122.2446 118.3956 118.7447 122.0062 119.2492 119.6006 119.1366 121.2628 119.5945 121.258 119.1474 122.0048 118.7308 119.2644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 6 17 17 2 2 17 17 1 1 18 18 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 19 19 3 3 16 16 4 4 21 21 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 22 22 13 13 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 3 18 3 18 5 20 5 20 4 7 4 7 5 8 5 8 10 16 10 16 6 19 6 19 9 21 9 21 1 20 1 20 9 11 9 11 10 15 10 15 7 11 7 11 14 24 14 24 12 13 12 13 14 22 14 22 15 23 15 23 9 24 9 0.002 180.0007 -179.9954 0.0033 0.0019 -179.9995 179.9993 -0.0022 -0.0039 179.9969 -180.0027 -0.0018 0.0019 -179.9985 -179.9989 0.0007 179.999 -0.0025 -0.0001 179.9984 0.0019 -180.0024 180.0023 -0.002 -0.0028 179.9973 179.9968 -0.0031 -0.0039 179.9975 180.0004 0.0018 0.0015 -180.0011 -179.997 0.0004 0.0042 -179.9988 -179.9959 0.0011 -0.0035 179.999 179.9994 0.0019 -180.0001 -0.0013 -0.003 179.9958 -0.0004 -179.9971 179.997 0.0003 -0.0015 -180.0015 -179.9981 0.0018 0.0004 -179.9986 180.0004 0.0015 0.0019 -179.9969 180.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 24 24 24 1.00e+00 60 F 0.000000 1.434239 0.000000 2.500698 1.424862 0.000000 2.864789 2.451273 1.429044 0.000000 2.421648 2.784232 2.451298 1.424707 0.000000 1.367388 2.421668 2.864995 2.500721 1.434422 0.000000 3.805926 2.489076 1.417600 2.457276 3.747488 4.282592 0.000000 4.282454 3.747550 2.457269 1.417668 2.488914 3.805988 2.819020 0.000000 5.164540 4.279099 2.854630 2.471241 3.785618 4.971869 2.457283 1.417667 0.000000 4.971714 3.785697 2.471111 2.854619 4.278937 5.164598 1.417601 2.457262 1.429044 0.000000 6.265196 4.977951 3.785639 4.279073 5.703586 6.562107 2.488997 3.747571 2.451321 1.424844 0.000000 6.484811 5.101468 4.126887 4.910646 6.310557 6.987938 2.714693 4.619694 3.432277 2.167462 1.086006 0.000000 7.472110 6.265219 4.971698 5.164579 6.561948 7.596322 3.805866 4.282548 2.864884 2.500680 1.434228 2.181402 0.000000 7.596274 6.562095 5.164556 4.971883 6.265223 7.472319 4.282496 3.806046 2.500737 2.864899 2.421608 3.396412 1.367388 0.000000 6.561937 5.703627 4.278962 3.785675 4.977785 6.265248 3.747468 2.488992 1.424724 2.451252 2.784234 3.870226 2.421711 1.434433 0.000000 4.152165 2.722577 2.167305 3.439249 4.615784 4.905583 1.085553 3.904573 3.439159 2.167154 2.722219 2.495423 4.151807 4.905243 4.615599 0.000000 1.084117 2.178624 3.468200 3.948402 3.418632 2.140928 4.665610 5.366042 6.215745 5.922227 7.153179 7.263484 8.417609 8.617772 7.622814 4.827218 0.000000 2.181461 1.086005 2.167432 3.432216 3.870223 3.396488 2.714744 4.619664 4.910663 4.126934 5.101445 4.991100 6.484798 6.987893 6.310577 2.495792 2.492771 0.000000 3.396542 3.870220 3.432169 2.167228 1.086002 2.181687 4.619493 2.714391 4.126656 4.910349 6.310375 7.033626 6.987593 6.484627 5.101081 5.564107 4.309227 4.956200 0.000000 2.140934 3.418594 3.948609 3.468294 2.178938 1.084114 5.366182 4.665760 5.922448 6.215834 7.623013 8.069343 8.617877 8.417903 7.153320 5.978428 2.492546 4.309063 2.493278 0.000000 4.905224 4.615670 3.439151 2.167206 2.722156 4.151942 3.904568 1.085549 2.167357 3.439242 4.615857 5.564279 4.905563 4.152299 2.722513 4.990122 5.978085 5.564113 2.495111 4.827095 0.000000 8.417601 7.153189 5.922196 6.215775 7.622819 8.617813 4.665540 5.366134 3.948495 3.468189 2.178630 2.492709 1.084115 2.140955 3.418696 4.826823 9.325447 7.263455 8.068988 9.653031 5.978432 0.000000 8.617835 7.623006 6.215802 5.922477 7.153309 8.417910 5.366088 4.665828 3.468303 3.948514 3.418531 4.308974 2.140907 1.084116 2.178932 5.978080 9.652995 8.069302 7.263422 9.325866 4.827489 2.492546 0.000000 6.987548 6.310394 4.910365 4.126702 5.101057 6.484614 4.619464 2.714441 2.167199 3.432111 3.870223 4.956204 3.396622 2.181749 1.086002 5.563944 8.068947 7.033626 4.990474 7.263393 2.495478 4.309319 2.493343 0.000000 2.1857693 0.4381685 0.3649992 1 -539.187230268 3.7801 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=1160176672. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.65D-14 1.33D-09 XBig12= 2.54D+03 3.40D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.65D-14 1.33D-09 XBig12= 4.57D+02 4.54D+00. 72 vectors produced by pass 2 Test12= 2.65D-14 1.33D-09 XBig12= 1.69D+01 1.06D+00. 72 vectors produced by pass 3 Test12= 2.65D-14 1.33D-09 XBig12= 1.02D-01 1.02D-01. 72 vectors produced by pass 4 Test12= 2.65D-14 1.33D-09 XBig12= 6.47D-04 6.50D-03. 72 vectors produced by pass 5 Test12= 2.65D-14 1.33D-09 XBig12= 2.22D-06 2.19D-04. 61 vectors produced by pass 6 Test12= 2.65D-14 1.33D-09 XBig12= 6.14D-09 8.54D-06. 20 vectors produced by pass 7 Test12= 2.65D-14 1.33D-09 XBig12= 2.88D-11 7.54D-07. 3 vectors produced by pass 8 Test12= 2.65D-14 1.33D-09 XBig12= 7.84D-14 3.69D-08. 2 vectors produced by pass 9 Test12= 2.65D-14 1.33D-09 XBig12= 3.07D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 518 with 75 vectors. Isotropic polarizability for W= 0.000000 177.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.455 82.139 199.023 0.654 -0.130 44.328 624.679 193.034 409.823 1.445 -0.235 71.783 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C C C C C H C C C H H H H H H H H H 13 13 13 13 13 13 13 13 13 13 13 1 13 13 13 1 1 1 1 1 1 1 1 1 0.00118 0.05222 -0.02024 -0.02031 0.05222 0.00127 0.04904 0.04912 -0.02031 -0.02024 0.05221 -0.00807 0.00117 0.00128 0.05222 -0.00723 -0.00235 -0.00807 -0.00807 -0.00236 -0.00724 -0.00234 -0.00236 -0.00808 0.44345 19.56683 -7.58443 -7.61195 19.56798 0.47658 18.37832 18.40687 -7.61201 -7.58437 19.56609 -12.02952 0.43924 0.48079 19.56872 -10.77602 -3.49593 -12.03018 -12.03096 -3.51319 -10.78735 -3.49386 -3.51526 -12.03161 0.15823 6.98193 -2.70631 -2.71613 6.98234 0.17005 6.55784 6.56803 -2.71616 -2.70629 6.98167 -4.29243 0.15673 0.17156 6.98260 -3.84515 -1.24744 -4.29267 -4.29294 -1.25359 -3.84919 -1.24670 -1.25433 -4.29318 0.14792 6.52679 -2.52990 -2.53907 6.52718 0.15897 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