Gaussian 09 GINC-KIMIK2068 CBGUSER 000198561 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 194.16719999999992 0 1 AuxInfo=1/0/N:9,16,14,15,12,13,10,6,5,8,4,3,11,2,7,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:31NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5s7;s3;s6;s10;s11;s11;s12;s13;s14s15;s4;s5;s6;s8;s9;s9;s9;s10;s12;s13;s14;s15;s1;s1;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7765.inp" -scrdir="/scratch/" chk=000198561.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198561 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 7 29 30 3 5 6 4 9 7 17 8 18 10 19 8 20 21 22 23 11 24 12 13 14 25 15 26 16 27 16 28 31 1.4135 1.0087 1.0088 1.4149 1.4043 1.4694 1.3977 1.4954 1.4104 1.0859 1.3918 1.0914 1.3411 1.0936 1.4111 1.0851 1.0974 1.0999 1.1001 1.471 1.0927 1.4052 1.4067 1.3973 1.0878 1.3961 1.0881 1.398 1.0886 1.3992 1.0887 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 7 29 3 3 5 2 2 4 3 3 7 2 2 8 2 2 10 1 1 4 5 5 7 3 3 3 21 21 22 6 6 11 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 29 30 30 5 6 6 4 9 9 7 17 17 8 18 18 10 19 19 4 8 8 7 20 20 21 22 23 22 23 23 11 24 24 12 13 13 14 25 25 15 26 26 16 27 27 16 28 28 15 31 31 116.8211 116.776 112.5477 119.1532 120.7858 120.056 120.0053 120.5036 119.4892 120.0875 119.902 120.0025 121.422 119.2787 119.2979 123.5371 114.9964 121.464 119.8469 119.9212 120.1346 119.1928 120.1874 120.6117 112.8256 111.3987 110.9282 107.051 107.0164 107.3331 123.6572 121.3859 114.9563 121.2649 119.3799 119.3523 120.171 119.8905 119.9365 120.1702 119.887 119.9414 120.2667 119.8045 119.9288 120.259 119.8442 119.8967 119.779 120.1362 120.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 29 29 30 30 5 5 6 6 3 3 6 6 3 3 5 5 2 2 9 9 2 2 2 4 4 4 3 3 17 17 2 2 18 18 2 2 19 19 1 1 4 4 6 6 24 24 10 10 13 13 10 10 12 12 11 11 25 25 11 11 26 26 12 12 27 27 13 13 28 28 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 8 4 8 4 9 4 9 8 18 8 18 10 19 10 19 7 17 7 17 21 22 23 21 22 23 1 8 1 8 7 20 7 20 11 24 11 24 5 20 5 20 12 13 12 13 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 15 31 15 31 14 31 14 31 -22.9322 160.648 -160.359 23.2212 0.3699 179.8652 179.5492 -0.9555 -0.1123 179.4585 -179.2977 0.2731 133.9439 -46.6195 -46.8842 132.5525 -0.7179 -179.6902 179.7817 0.8094 -171.6396 -51.2003 68.3013 7.8583 128.2976 -112.2008 -175.6036 0.8085 3.3676 179.7797 0.201 179.1691 -179.3698 -0.4016 179.1088 -0.5983 -0.2925 -179.9997 175.8638 -3.0999 -0.5456 -179.5093 41.3053 -139.3181 -138.9705 40.4062 179.6802 0.1904 0.3033 -179.1864 -179.9083 0.5154 -0.5196 179.9041 0.0516 -179.914 179.5411 -0.4244 0.3821 -179.6626 179.9582 -0.0865 -0.1932 179.89 179.7723 -0.1445 -0.0239 179.8929 -179.9792 -0.0623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7055 LenP2D= 23328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.85D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00278 0.00416 0.01233 0.01514 0.01538 0.01712 0.01800 0.01829 0.01892 0.01965 0.01996 0.02033 0.02054 0.02061 0.02065 0.02076 0.02097 0.02103 0.02105 0.02116 0.02119 0.02129 0.02148 0.02298 0.02726 0.07161 0.07225 0.15756 0.15957 0.15985 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16048 0.16058 0.16195 0.16575 0.21921 0.22002 0.22060 0.22365 0.22796 0.23191 0.23745 0.24827 0.25009 0.25111 0.25777 0.30902 0.32939 0.33612 0.33745 0.34040 0.34444 0.34612 0.34693 0.34966 0.34977 0.35031 0.35090 0.35190 0.35347 0.35490 0.36269 0.36939 0.40766 0.41329 0.41590 0.41679 0.43356 0.44433 0.44847 0.45310 0.45584 0.46094 0.46195 0.46268 0.46385 0.47162 0.50205 0.58565 RFO step: Lambda=-4.47169570D-09. 1 2 0.00075607 0.00000024 0.00000028 0.00000024 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 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D65 D66 D67 D68 D69 D70 2.63589 1.91935 1.91932 2.71884 2.69748 2.77370 2.66469 2.87555 2.68983 2.07475 2.64716 2.06996 2.59675 2.07334 2.69426 2.07306 2.08448 2.09068 2.09107 2.77964 2.07763 2.69908 2.69673 2.66132 2.07080 2.66480 2.07421 2.67789 2.07182 2.67235 2.07127 2.07041 2.11028 2.10840 2.06451 2.04914 2.10395 2.13010 2.09222 2.12112 2.06985 2.12883 2.07738 2.07698 2.13926 2.08151 2.06241 2.22117 2.01319 2.04882 2.11054 2.10884 2.06381 2.09312 2.09876 2.09130 1.93420 1.95050 1.95038 1.87743 1.87638 1.87125 2.21102 2.07516 1.99700 2.16047 2.07214 2.05058 2.11262 2.09335 2.07722 2.12061 2.07439 2.08819 2.10506 2.08803 2.09009 2.09731 2.09101 2.09486 2.08020 2.10057 2.10242 0.00011 -3.14010 3.14053 0.00032 0.00224 -3.14111 -3.14064 -0.00080 -0.00212 3.13536 3.14078 -0.00493 3.10512 -0.03359 -0.03781 3.10666 -0.00080 3.14064 -3.14069 0.00075 -3.13285 -1.03905 1.05796 0.00701 2.10080 -2.08537 -3.14112 -0.00087 0.00063 3.14088 0.00049 3.13966 -3.13703 0.00215 3.13662 -0.00870 -0.00791 3.12995 3.14128 0.00210 0.00103 -3.13816 -0.02068 3.12233 3.12450 -0.01567 3.14143 -0.00279 -0.00157 3.13740 -3.14151 -0.00047 0.00141 -3.14073 0.00075 3.14123 -3.13824 0.00223 -0.00043 3.14127 -3.14147 0.00024 0.00028 3.14118 -3.14020 0.00071 -0.00044 -3.14134 3.14104 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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0.00031 0.00031 0.00030 0.00039 0.00039 0.00038 -0.00006 0.00003 -0.00001 0.00009 0.00000 0.00004 -0.00008 -0.00004 0.00013 0.00018 0.00015 0.00020 0.00003 -0.00001 -0.00006 -0.00010 0.00010 0.00017 0.00005 0.00012 0.00004 0.00008 -0.00003 0.00001 -0.00002 -0.00003 0.00004 0.00004 0.00001 0.00003 -0.00003 -0.00002 -0.00004 0.00000 -0.00003 0.00001 0.00000 0.00003 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00005 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00018 -0.00029 -0.00011 -0.00022 -0.00002 -0.00002 0.00001 0.00001 0.00006 0.00001 0.00003 -0.00002 0.00020 0.00012 0.00023 0.00015 -0.00003 0.00002 -0.00003 0.00001 0.00017 0.00018 0.00017 0.00018 0.00018 0.00017 -0.00006 0.00004 -0.00010 0.00000 -0.00005 0.00001 0.00000 0.00005 -0.00003 -0.00001 0.00005 0.00006 0.00010 0.00005 0.00000 -0.00005 0.00004 -0.00008 0.00002 -0.00010 -0.00003 -0.00002 0.00008 0.00010 0.00000 0.00004 -0.00011 -0.00007 -0.00005 -0.00002 -0.00007 -0.00003 0.00010 0.00000 0.00007 -0.00004 0.00004 0.00000 0.00001 -0.00003 -0.00007 -0.00003 0.00003 0.00008 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00006 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00004 0.00001 -0.00005 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00003 0.00000 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00030 0.00010 -0.00056 -0.00076 -0.00014 -0.00005 -0.00010 -0.00002 0.00014 0.00018 0.00011 0.00014 0.00096 0.00086 0.00100 0.00090 0.00003 0.00002 -0.00005 -0.00006 0.00048 0.00049 0.00047 0.00056 0.00058 0.00056 -0.00012 0.00007 -0.00011 0.00008 -0.00004 0.00005 -0.00008 0.00001 0.00010 0.00017 0.00020 0.00027 0.00013 0.00004 -0.00007 -0.00015 0.00014 0.00009 0.00007 0.00002 0.00000 0.00006 0.00005 0.00011 -0.00002 0.00001 -0.00007 -0.00003 -0.00004 0.00001 -0.00010 -0.00005 0.00007 0.00001 0.00003 -0.00003 0.00004 0.00003 -0.00001 -0.00001 -0.00005 -0.00005 0.00001 0.00002 2.63589 1.91935 1.91933 2.71884 2.69747 2.77372 2.66469 2.87556 2.68983 2.07476 2.64717 2.06996 2.59676 2.07334 2.69426 2.07307 2.08448 2.09068 2.09108 2.77970 2.07764 2.69909 2.69671 2.66133 2.07080 2.66481 2.07421 2.67788 2.07183 2.67236 2.07128 2.07041 2.11026 2.10838 2.06455 2.04917 2.10395 2.13006 2.09219 2.12114 2.06986 2.12884 2.07736 2.07698 2.13924 2.08151 2.06243 2.22113 2.01322 2.04883 2.11053 2.10885 2.06380 2.09312 2.09875 2.09131 1.93418 1.95051 1.95035 1.87745 1.87642 1.87124 2.21104 2.07512 1.99703 2.16045 2.07214 2.05059 2.11262 2.09333 2.07723 2.12059 2.07440 2.08819 2.10504 2.08803 2.09011 2.09731 2.09103 2.09484 2.08021 2.10059 2.10239 0.00041 -3.14000 3.13998 -0.00044 0.00210 -3.14117 -3.14074 -0.00082 -0.00197 3.13554 3.14089 -0.00479 3.10608 -0.03272 -0.03681 3.10757 -0.00077 3.14066 -3.14074 0.00069 -3.13236 -1.03856 1.05844 0.00758 2.10138 -2.08481 -3.14124 -0.00080 0.00052 3.14096 0.00044 3.13971 -3.13711 0.00216 3.13672 -0.00854 -0.00771 3.13022 3.14141 0.00213 0.00096 -3.13831 -0.02054 3.12242 3.12457 -0.01565 3.14143 -0.00273 -0.00152 3.13751 -3.14153 -0.00046 0.00135 -3.14077 0.00071 3.14124 -3.13834 0.00218 -0.00036 3.14128 -3.14143 0.00021 0.00032 3.14121 -3.14020 0.00069 -0.00049 -3.14139 3.14105 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.003055 0.000756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.163243e-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 R27 R28 R29 R30 R31 R32 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 7 29 30 3 5 6 4 9 7 17 8 18 10 19 8 20 21 22 23 11 24 12 13 14 25 15 26 16 27 16 28 31 1.3949 1.0157 1.0157 1.4387 1.4274 1.4678 1.4101 1.5217 1.4234 1.0979 1.4008 1.0954 1.3741 1.0972 1.4257 1.097 1.1031 1.1063 1.1065 1.4709 1.0994 1.4283 1.427 1.4083 1.0958 1.4102 1.0976 1.4171 1.0964 1.4141 1.0961 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 7 29 3 3 5 2 2 4 3 3 7 2 2 8 2 2 10 1 1 4 5 5 7 3 3 3 21 21 22 6 6 11 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 29 30 30 5 6 6 4 9 9 7 17 17 8 18 18 10 19 19 4 8 8 7 20 20 21 22 23 22 23 23 11 24 24 12 13 13 14 25 25 15 26 26 16 27 27 16 28 28 15 31 31 120.9099 120.8022 118.2879 117.4068 120.5472 122.0459 119.8752 121.5311 118.5936 121.9729 119.0249 119.0023 122.5707 119.2615 118.1675 127.2638 115.3474 117.3886 120.925 120.8275 118.2475 119.9268 120.2502 119.8229 110.8216 111.7557 111.7484 107.5691 107.5089 107.2145 126.6819 118.8979 114.4199 123.7859 118.7246 117.4895 121.044 119.9399 119.0159 121.5017 118.8539 119.6443 120.6112 119.6356 119.7532 120.167 119.8061 120.0269 119.1865 120.3538 120.4597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 D68 D69 29 29 30 30 5 5 6 6 3 3 6 6 3 3 5 5 2 2 9 9 2 2 2 4 4 4 3 3 17 17 2 2 18 18 2 2 19 19 1 1 4 4 6 6 24 24 10 10 13 13 10 10 12 12 11 11 25 25 11 11 26 26 12 12 27 27 13 13 28 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 8 4 8 4 9 4 9 8 18 8 18 10 19 10 19 7 17 7 17 21 22 23 21 22 23 1 8 1 8 7 20 7 20 11 24 11 24 5 20 5 20 12 13 12 13 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 15 31 15 31 14 31 14 0.0065 -179.9146 179.9393 0.0182 0.1281 -179.9726 -179.9453 -0.046 -0.1212 179.6427 179.9534 -0.2827 177.9104 -1.9243 -2.1665 177.9988 -0.0459 179.9455 -179.9482 0.0432 -179.4989 -59.5334 60.6167 0.4017 120.3673 -119.4827 -179.9728 -0.0497 0.0358 179.959 0.0278 179.8893 -179.7385 0.123 179.7151 -0.4987 -0.4531 179.3331 179.9822 0.1201 0.0589 -179.8031 -1.1848 178.8965 179.0208 -0.898 179.9904 -0.1597 -0.0899 179.76 -179.9952 -0.0268 0.081 -179.9507 0.0432 179.9792 -179.8081 0.1279 -0.0246 179.9816 -179.9928 0.0135 0.016 179.9765 -179.92 0.0405 -0.0252 -179.9856 179.9685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:9,16,14,15,12,13,10,6,5,8,4,3,11,2,7,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:31NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5s7;s3;s6;s10;s11;s11;s12;s13;s14s15;s4;s5;s6;s8;s9;s9;s9;s10;s12;s13;s14;s15;s1;s1;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.224123 0.000000 3.720791 1.414870 0.000000 2.443692 2.435831 1.397693 0.000000 3.709235 1.404308 2.431003 2.797988 0.000000 5.692828 1.469353 2.507786 3.785147 2.489577 0.000000 1.413542 2.812336 2.432934 1.410370 2.417417 4.281550 0.000000 2.445218 2.438639 2.819545 2.445099 1.391764 3.776436 1.411075 0.000000 4.941778 2.527079 1.495427 2.499528 3.806961 2.926192 3.798844 4.314947 0.000000 6.541358 2.476854 3.636435 4.828947 3.059210 1.341074 5.145695 4.410996 4.053774 0.000000 7.992287 3.848082 4.905669 6.186357 4.479028 2.479709 6.589481 5.852456 5.020395 1.470996 0.000000 8.693866 4.491768 5.255399 6.628703 5.418179 3.055922 7.282141 6.758994 4.957991 2.506752 1.405159 0.000000 8.866833 4.889806 6.093611 7.292991 5.209599 3.641358 7.500837 6.567968 6.364736 2.484579 1.406737 2.427187 0.000000 10.081852 5.869236 6.634294 8.014775 6.744888 4.416573 8.669116 8.105833 6.251218 3.784165 2.429095 1.397304 2.797037 0.000000 10.229445 6.176741 7.312879 8.569327 6.577393 4.837353 8.851596 7.946161 7.412204 3.768702 2.429404 2.797226 1.396090 2.419753 0.000000 10.781234 6.593400 7.548477 8.889777 7.245172 5.154101 9.373802 8.630648 7.367739 4.279016 2.808161 2.424069 2.423935 1.398022 1.399188 0.000000 2.672897 3.420258 2.155413 1.085850 3.883810 4.660519 2.167898 3.428345 2.699359 5.743675 7.042839 7.339723 8.219603 8.705905 9.456087 9.675220 0.000000 4.588920 2.159243 3.418811 3.889364 1.091392 2.693044 3.406108 2.148197 4.683432 2.854222 4.145117 5.280176 4.604840 6.510388 5.975697 6.807815 4.975176 0.000000 6.223243 2.170928 2.803083 4.147218 3.321355 1.093588 4.845619 4.517080 2.777123 2.127303 2.742699 2.871107 3.981205 4.144149 4.973693 5.043824 4.881168 3.582814 0.000000 2.685175 3.419026 3.904550 3.431592 2.152473 4.641235 2.174373 1.085084 5.399962 5.106909 6.510181 7.539405 7.046495 8.845672 8.429177 9.241862 4.329675 2.471498 5.424196 0.000000 4.936419 3.451850 2.171174 2.621647 4.598954 4.009519 4.028546 4.843324 1.097449 5.102713 6.068428 5.933889 7.423250 7.187756 8.454613 8.356195 2.360541 5.563060 3.859716 5.909421 0.000000 5.687880 2.794287 2.155522 3.279345 4.132737 2.792483 4.482828 4.827264 1.099884 3.649727 4.463391 4.277258 5.840764 5.542343 6.817738 6.695982 3.543569 4.876124 2.715837 5.893670 1.766924 0.000000 5.542708 2.899947 2.149808 3.180944 4.201248 3.002050 4.406006 4.821757 1.100065 4.227954 5.005610 4.797590 6.346707 6.002376 7.294929 7.151652 3.379822 4.979800 2.464312 5.884110 1.766673 1.772241 0.000000 6.354047 2.737552 3.945229 4.934921 2.905128 2.125719 5.023718 4.150436 4.603420 1.092659 2.171188 3.361791 2.740502 4.536213 4.098284 4.833608 5.898157 2.545560 3.104103 4.702375 5.578710 4.201664 4.972116 0.000000 8.281109 4.177509 4.672011 6.061615 5.312781 2.850972 6.889566 6.571168 4.126640 2.728869 2.163644 1.087830 3.414431 2.157068 3.885025 3.408533 6.657337 5.395723 2.468470 7.457249 5.035605 3.401209 3.942017 3.660704 0.000000 8.598968 4.905787 6.222444 7.291135 4.924991 3.882984 7.292752 6.214679 6.732865 2.691966 2.165241 3.414430 1.088088 3.885121 2.156242 3.408901 8.284752 4.149010 4.425137 6.541576 7.791939 6.300626 6.796740 2.582851 4.315580 0.000000 10.716495 6.541110 7.136415 8.530735 7.541540 5.116042 9.313634 8.872761 6.538749 4.660609 3.414266 2.156336 3.885679 1.088648 3.406678 2.158309 9.123176 7.407250 4.683044 9.675422 7.386337 5.798605 6.214150 5.467034 2.481289 4.973764 0.000000 10.963168 7.027332 8.232736 9.441901 7.273949 5.753755 9.614793 8.612429 8.425591 4.638936 3.415129 3.885947 2.155730 3.406346 1.088722 2.159076 10.367722 6.556808 5.948747 8.989988 9.477949 7.854102 8.318678 4.813669 4.973744 2.480967 4.305850 0.000000 1.008717 4.775603 4.010105 2.624204 4.479959 6.229003 2.074206 3.316851 5.016134 7.121255 8.559385 9.153295 9.520273 10.548489 10.866200 11.334871 2.443304 5.429393 6.698341 3.649828 4.790258 5.768165 5.680153 6.967641 8.644919 9.321584 11.114760 11.647388 0.000000 1.008796 4.776803 4.494075 3.314721 4.003440 6.225770 2.073785 2.626188 5.801162 6.932633 8.396831 9.218714 9.151040 10.596488 10.536444 11.196939 3.636445 4.718677 6.861418 2.458717 5.858975 6.471453 6.425471 6.606740 8.897007 8.770138 11.297448 11.197766 1.677967 0.000000 11.863635 7.668693 8.600115 9.952281 8.323788 6.221420 10.455406 9.711018 8.353587 5.366492 3.895651 3.409464 3.408820 2.159559 2.160062 1.087491 10.718656 7.865962 6.050855 10.310591 9.319039 7.663181 8.092280 5.901169 4.306102 4.305828 2.487161 2.486988 12.413640 12.282214 0.000000 1.6705038 0.2058678 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H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15916 0.83121 0.82520 0.77850 0.95569 0.97934 1.19158 0.20726 0.17249 0.54894 1.17427 0.81389 0.74897 0.42077 0.90714 0.91608 0.81405 -0.11890 -0.15432 0.20466 1.17437 0.81384 0.75617 0.39381 0.92399 0.90778 0.76075 -0.12649 -0.13973 0.20209 1.17427 0.81403 0.74371 0.53776 0.92591 0.91010 0.82140 0.22414 0.18731 0.27779 1.17438 0.81397 0.75416 0.52731 0.93217 0.93313 0.75785 0.11378 0.12439 0.24641 1.17436 0.81393 0.75363 0.52494 0.92194 0.84259 0.86111 0.05284 0.17305 0.17038 1.17443 0.81406 0.77000 0.31731 0.82644 0.95468 0.78194 -0.07996 -0.18799 0.18878 1.17428 0.81411 0.74355 0.52841 0.92121 0.91656 0.81675 0.12298 0.13349 0.27017 1.17416 0.81426 0.72372 0.72876 0.93493 0.88951 0.92555 0.26148 0.17422 0.22894 1.17435 0.81397 0.75322 0.52451 0.91461 0.84854 0.86687 0.04417 0.21313 0.17641 1.17436 0.81391 0.75966 0.40188 0.92063 0.92182 0.76842 -0.13022 -0.24224 0.18985 1.17436 0.81400 0.75283 0.53643 0.93054 0.92766 0.76996 0.10692 0.15403 0.24234 1.17436 0.81402 0.75205 0.54196 0.92460 0.93114 0.77319 0.07474 0.18973 0.24813 1.17439 0.81410 0.75531 0.50888 0.92464 0.93538 0.76110 0.00316 0.11835 0.24422 1.17439 0.81412 0.75573 0.50902 0.92850 0.93138 0.76144 0.04166 0.07750 0.23614 1.17438 0.81415 0.75519 0.51529 0.94075 0.91337 0.76856 0.15091 -0.02475 0.23963 0.52092 0.24416 0.51919 0.23390 0.51797 0.24704 0.52009 0.25180 0.51501 0.25267 0.51031 0.25076 0.51138 0.25697 0.51699 0.23752 0.52014 0.23354 0.52023 0.23904 0.51997 0.25261 0.52001 0.25253 0.50573 0.20795 0.50559 0.20754 0.51996 0.24876 1.9560 -0.2105 1.1149 2.2612 -72.8868 -82.9333 -100.6031 0.0716 9.1061 4.0634 12.5876 2.5411 -15.1287 0.0716 9.1061 4.0634 79.7245 11.8649 -10.7647 5.3814 8.6267 44.2575 1.4741 -0.2177 -0.1610 1.0634 -5346.5524 -873.3038 -157.4718 74.8165 367.4528 63.6182 -38.5213 -4.5532 -49.4085 -1074.7342 -1236.5236 -189.7960 40.0568 8.7500 17.9347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:9,16,14,15,12,13,10,6,5,8,4,3,11,2,7,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:31NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5s7;s3;s6;s10;s11;s11;s12;s13;s14s15;s4;s5;s6;s8;s9;s9;s9;s10;s12;s13;s14;s15;s1;s1;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.275588 0.000000 3.749589 1.438749 0.000000 2.452012 2.465657 1.410091 0.000000 3.725458 1.427445 2.449140 2.798549 0.000000 5.743357 1.467777 2.524077 3.810451 2.532855 0.000000 1.394854 2.880743 2.477908 1.423398 2.446998 4.348517 0.000000 2.452873 2.480483 2.845469 2.445351 1.400816 3.826559 1.425740 0.000000 4.971547 2.583669 1.521677 2.521448 3.864790 2.980703 3.851460 4.366432 0.000000 6.668223 2.546580 3.824501 5.008536 3.059721 1.374139 5.296003 4.460032 4.346665 0.000000 8.120238 3.921897 5.063362 6.343856 4.530087 2.542980 6.739278 5.930653 5.269603 1.470923 0.000000 8.828911 4.554318 5.402402 6.785118 5.472943 3.087317 7.434336 6.842934 5.195681 2.557386 1.428292 0.000000 9.052008 5.036847 6.302905 7.500820 5.344380 3.795325 7.710182 6.718519 6.648514 2.493534 1.427047 2.440927 0.000000 10.235755 5.960466 6.794203 8.184125 6.836781 4.492844 8.841013 8.219211 6.489051 3.838811 2.469408 1.408310 2.813882 0.000000 10.431902 6.340695 7.533664 8.789975 6.737993 5.010244 9.077485 8.119293 7.705168 3.801687 2.475480 2.823906 1.410152 2.441801 0.000000 10.976345 6.739782 7.754257 9.099999 7.392717 5.301040 9.589927 8.793503 7.645743 4.336343 2.866467 2.454360 2.447973 1.417076 1.414149 0.000000 2.682978 3.456304 2.167038 1.097909 3.896457 4.688583 2.178728 3.439612 2.697394 5.961403 7.229756 7.525847 8.450840 8.900155 9.698153 9.907053 0.000000 4.597185 2.183116 3.446291 3.893809 1.095375 2.756805 3.429028 2.147272 4.759162 2.751664 4.148813 5.302157 4.704461 6.581715 6.114247 6.937587 4.991703 0.000000 6.289255 2.176458 2.680433 4.085426 3.479568 1.097164 4.917924 4.655744 2.522743 2.116398 2.765202 2.758144 4.170708 4.128523 5.184230 5.176460 4.772293 3.834315 0.000000 2.697354 3.468985 3.942467 3.443931 2.171188 4.703234 2.189032 1.097017 5.463426 5.117896 6.565191 7.607749 7.173630 8.946353 8.583429 9.390030 4.351694 2.470606 5.617181 0.000000 4.898929 3.493426 2.173825 2.596914 4.622779 4.067983 4.020105 4.845900 1.103058 5.438707 6.369469 6.241580 7.751101 7.497029 8.796937 8.694757 2.299842 5.607295 3.615042 5.920703 0.000000 5.665116 2.913168 2.188026 3.266410 4.245410 2.963533 4.516198 4.896926 1.106340 4.230146 4.985979 4.787274 6.368025 6.017649 7.341538 7.200561 3.474191 5.028760 2.339881 5.975168 1.782545 0.000000 5.659115 2.920233 2.188094 3.261275 4.249586 2.977174 4.512646 4.897033 1.106548 4.261267 5.014088 4.788904 6.412786 6.021637 7.382561 7.224326 3.465357 5.033202 2.330956 5.974439 1.782027 1.781306 0.000000 6.485469 2.801730 4.222709 5.196499 2.760887 2.134756 5.183137 4.108756 5.043077 1.099435 2.170145 3.490638 2.623324 4.639473 4.032440 4.866877 6.236133 2.090329 3.091864 4.559123 6.094066 5.016942 5.059590 0.000000 8.402796 4.202732 4.792170 6.201043 5.337159 2.811786 7.023225 6.632944 4.342334 2.806478 2.191609 1.095821 3.441795 2.163627 3.919568 3.438944 6.830356 5.388899 2.123488 7.507874 5.336723 3.911449 3.882373 3.878999 0.000000 8.796474 5.072589 6.445753 7.511314 5.078840 4.057757 7.515594 6.381595 7.025074 2.683849 2.180143 3.436458 1.097623 3.911502 2.173580 3.439879 8.527582 4.264407 4.674195 6.681645 8.119656 6.824465 6.881127 2.340378 4.352812 0.000000 10.857586 6.613112 7.273734 8.682486 7.620563 5.166840 9.470255 8.973789 6.747581 4.724775 3.458014 2.170788 3.910238 1.096361 3.436146 2.179938 9.299078 7.471913 4.600598 9.767841 7.676349 6.226198 6.213281 5.612397 2.481978 5.007860 0.000000 11.179881 7.210775 8.467163 9.674759 7.457537 5.949955 9.855500 8.805430 8.728665 4.667226 3.463068 3.919958 2.174041 3.438186 1.096070 2.180011 10.620430 6.723190 6.214807 9.164801 9.826100 8.377740 8.427231 4.699892 5.015637 2.497873 4.346149 0.000000 1.015674 4.873580 4.075285 2.671082 4.548129 6.322347 2.105402 3.376368 5.064356 7.363556 8.785626 9.376499 9.802166 10.783559 11.158724 11.613254 2.467932 5.492218 6.729898 3.710046 4.767538 5.787124 5.778807 7.288161 8.851996 9.620423 11.330069 11.954208 0.000000 1.015663 4.876639 4.576548 3.374348 4.059645 6.326978 2.104306 2.668879 5.889625 7.105305 8.575007 9.404120 9.386531 10.800279 10.787980 11.441330 3.695635 4.755935 6.986800 2.480800 5.886181 6.554141 6.548788 6.772614 9.070272 9.017747 11.488524 11.462762 1.743818 0.000000 12.069068 7.825744 8.811238 10.168879 8.487657 6.379985 10.681461 9.888401 8.631593 5.431884 3.962074 3.446632 3.442919 2.185773 2.184267 1.095611 10.954750 8.018500 6.200194 10.476126 9.659154 8.153536 8.175920 5.940366 4.340159 4.346742 2.514823 2.518034 12.698181 12.536922 0.000000 1.6311759 0.1972716 0.1762114 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7004 LenP2D= 23094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.14D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -634.183885429539 -634.294861289986 -0.110975860447 -634.458464117584 -0.163602827598 -634.455283119168 0.003180998416 -634.465048741550 -0.009765622382 -634.465685307709 -0.000636566159 -634.465694649228 -0.000009341519 -634.465699410546 -0.000004761318 -634.465786397985 -0.000086987438 -634.465786489693 -0.000000091708 -634.465786609267 -0.000000119574 -634.465786721577 -0.000000112310 -634.465786729106 -0.000000007529 -634.465786729306 -0.000000000200 -634.465786729315 -0.000000000009 -634.465786729316 -0.000000000001 -634.465786729 16 6.317940309718e+02 -3.359497468543e+03 1.150356552023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.69539866e-01 -8.28089601e-02 4.38651184e-01 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008709735 -0.001249206 0.004739160 -0.006871595 -0.000218705 -0.001787404 0.003671005 -0.004017989 -0.001424401 -0.001239765 0.004813360 -0.000309850 -0.003173747 0.008270931 0.003346405 0.019989498 -0.010176570 -0.005588185 0.018854861 0.003703386 -0.002218953 0.002377132 -0.000021409 0.000757595 -0.004854808 -0.009578772 0.000233278 -0.019534248 0.008265492 0.005235568 0.010702673 0.003285391 0.001957623 0.000524530 -0.005964268 -0.003089737 -0.000795519 0.003934674 0.003761563 -0.002497080 -0.009768349 -0.002811284 -0.005979839 0.008979538 0.000702994 -0.010587098 -0.000272034 -0.001334354 0.004658741 -0.005704789 0.000415503 -0.002308058 0.001870953 -0.001002721 -0.006390865 -0.003515566 -0.000679663 0.004024103 0.006627490 0.000211179 0.004366142 -0.001290210 0.000341724 -0.003858902 -0.000673522 0.001452590 -0.003117970 -0.001859123 -0.004138548 0.005538036 0.003540383 0.001135124 0.003690514 -0.003932609 0.000721236 0.002957656 0.004770021 0.001027443 -0.002217731 -0.004629594 -0.000612804 -0.003133678 0.004035500 0.000180007 0.006381062 -0.010671485 -0.000819968 0.003218452 0.011995945 0.000016263 -0.005683766 -0.000548863 -0.000417383 0.019989498 0.005771303 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -634.480484251410 -634.480620581181 -0.000136329771 -634.480620929592 -0.000000348411 -634.480713292689 -0.000092363097 -634.480713241020 0.000000051669 -634.480713437141 -0.000000196121 -634.480713498610 -0.000000061468 -634.480713507576 -0.000000008967 -634.480713507717 -0.000000000141 -634.480713507746 -0.000000000029 -634.480713507747 0.000000000000 -634.480713508 11 6.310528944029e+02 -3.332408487753e+03 1.137244485387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15903 0.83142 0.81104 0.75532 0.95064 0.98454 1.21943 0.19597 0.22648 0.56304 1.17431 0.81389 0.74639 0.46186 0.90119 0.90363 0.81225 -0.13209 -0.27866 0.21138 1.17442 0.81389 0.75512 0.41393 0.91864 0.89385 0.75227 -0.11874 -0.14240 0.20551 1.17430 0.81405 0.74117 0.55857 0.91932 0.89797 0.82436 0.23916 0.18956 0.28377 1.17438 0.81398 0.75146 0.55431 0.92742 0.92824 0.75516 0.11009 0.13150 0.24250 1.17436 0.81385 0.74861 0.56915 0.91558 0.93657 0.76069 0.01040 0.13887 0.25638 1.17444 0.81408 0.76954 0.30946 0.82858 0.94946 0.77705 -0.07441 -0.25337 0.17263 1.17431 0.81412 0.74160 0.55390 0.91461 0.90707 0.81601 0.15307 0.12029 0.27300 1.17419 0.81428 0.72226 0.73964 0.93246 0.87709 0.92212 0.26696 0.17561 0.22343 1.17435 0.81392 0.74635 0.55949 0.90692 0.92789 0.78305 0.01623 0.15432 0.25606 1.17440 0.81391 0.75840 0.41818 0.91384 0.91114 0.76606 -0.13451 -0.30344 0.18744 1.17437 0.81402 0.74993 0.55855 0.92426 0.91753 0.77189 0.09823 0.14819 0.24430 1.17439 0.81403 0.75153 0.55430 0.92212 0.91900 0.76754 0.07967 0.17554 0.25671 1.17442 0.81411 0.75436 0.52638 0.91798 0.92587 0.75902 0.00010 0.12026 0.24620 1.17441 0.81413 0.75397 0.53034 0.92401 0.92156 0.75934 0.04646 0.07541 0.24108 1.17441 0.81417 0.75433 0.53023 0.93437 0.90263 0.76556 0.14634 -0.01122 0.24219 0.51645 0.26480 0.51913 0.26236 0.52127 0.25300 0.51544 0.26786 0.51294 0.25709 0.50833 0.25683 0.50835 0.25836 0.51896 0.27357 0.51862 0.26285 0.51672 0.26028 0.51665 0.26272 0.51670 0.26095 0.49556 0.19778 0.49552 0.19761 0.51614 0.25794 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.696905 0.385847 0.333498 -0.642209 -0.389018 -0.324458 0.532555 -0.467970 -0.848035 -0.338575 0.494596 -0.401254 -0.414843 -0.238705 -0.240727 -0.253016 0.218751 0.218512 0.225731 0.216705 0.229967 0.234847 0.233283 0.207472 0.218529 0.223003 0.220625 0.222351 0.306658 0.306872 0.225913 0.00000 1.42618621e+00 -2.32678470e-02 2.32803526e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6250 -0.0591 0.0592 3.6260 -63.9949 -81.5665 -103.9030 2.0372 1.2922 3.7357 19.1599 1.5883 -20.7482 2.0372 1.2922 3.7357 160.1906 12.5177 -17.1217 9.2216 17.0720 2.6180 -0.6980 -1.2139 -1.6342 -0.4285 -5106.9331 -913.9281 -150.3463 185.0382 16.4416 110.7313 -46.1376 -58.7223 -69.9426 -1113.2850 -1327.3404 -196.4463 39.5779 -10.6025 33.4502 0 -634.4807135 3.613E-9 6.059E-6 14.2449066,1.1808718,-15.4257785,1.5146153,0.9607154,2.7774169 C01 [X(C15H15N1)] 1.4261862 -0.0232678 0.0232804 @ 0.000003406 -0.000005120 0.000009227 0.000022279 0.000004732 0.000000776 -0.000000911 -0.000006242 0.000000816 -0.000006584 0.000008467 -0.000002475 -0.000016508 0.000003538 0.000007715 -0.000001605 -0.000007335 0.000002036 0.000002715 0.000005051 -0.000006301 0.000008318 -0.000012495 0.000002077 -0.000002166 -0.000012782 0.000002551 0.000008192 0.000005429 -0.000001775 -0.000024642 0.000013420 0.000000562 0.000002358 -0.000004877 -0.000004000 0.000012993 -0.000005018 0.000003079 -0.000008431 0.000001467 -0.000004388 -0.000002291 0.000004349 -0.000005168 0.000006508 -0.000002932 0.000001252 0.000002187 -0.000007212 -0.000000701 -0.000002385 -0.000001373 -0.000000080 -0.000003100 0.000000260 -0.000000449 0.000001128 0.000002530 0.000003126 0.000001818 0.000001305 0.000001428 -0.000004214 0.000003299 -0.000002636 -0.000001594 0.000001674 -0.000004261 0.000008917 0.000001370 -0.000000907 0.000000911 0.000002975 0.000000844 0.000001074 0.000002338 0.000000581 -0.000000147 0.000001067 -0.000002266 -0.000001786 0.000001991 -0.000000006 -0.000001434 -0.000007366 0.000003328 -0.000001751 0.000001929 -0.000002957 -0.000003255 0.000005560 -0.000001029 194.16719999999992 AuxInfo=1/0/N:9,16,14,15,12,13,10,6,5,8,4,3,11,2,7,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:31NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5s7;s3;s6;s10;s11;s11;s12;s13;s14s15;s4;s5;s6;s8;s9;s9;s9;s10;s12;s13;s14;s15;s1;s1;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000198561 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:9,16,14,15,12,13,10,6,5,8,4,3,11,2,7,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:31NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5s7;s3;s6;s10;s11;s11;s12;s13;s14s15;s4;s5;s6;s8;s9;s9;s9;s10;s12;s13;s14;s15;s1;s1;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24569.inp" -scrdir="/scratch/" chk=000198561-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198561 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000027 0.107323 0.031102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.541276e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 929.6303745407 190 444 190 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:9,16,14,15,12,13,10,6,5,8,4,3,11,2,7,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:31NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5s7;s3;s6;s10;s11;s11;s12;s13;s14s15;s4;s5;s6;s8;s9;s9;s9;s10;s12;s13;s14;s15;s1;s1;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.275588 0.000000 3.749590 1.438749 0.000000 2.452013 2.465657 1.410091 0.000000 3.725458 1.427445 2.449141 2.798549 0.000000 5.743358 1.467777 2.524077 3.810452 2.532856 0.000000 1.394854 2.880743 2.477909 1.423398 2.446998 4.348518 0.000000 2.452874 2.480483 2.845470 2.445352 1.400815 3.826559 1.425740 0.000000 4.971547 2.583670 1.521676 2.521448 3.864791 2.980704 3.851460 4.366432 0.000000 6.668223 2.546580 3.824501 5.008536 3.059720 1.374138 5.296002 4.460031 4.346665 0.000000 8.120239 3.921898 5.063362 6.343856 4.530088 2.542980 6.739278 5.930653 5.269603 1.470924 0.000000 8.828911 4.554319 5.402402 6.785118 5.472944 3.087317 7.434336 6.842934 5.195682 2.557387 1.428292 0.000000 9.052007 5.036847 6.302905 7.500819 5.344379 3.795325 7.710182 6.718518 6.648514 2.493534 1.427047 2.440927 0.000000 10.235755 5.960465 6.794203 8.184124 6.836780 4.492843 8.841012 8.219210 6.489051 3.838811 2.469407 1.408309 2.813882 0.000000 10.431903 6.340695 7.533664 8.789976 6.737993 5.010244 9.077485 8.119293 7.705168 3.801688 2.475480 2.823907 1.410153 2.441801 0.000000 10.976346 6.739782 7.754257 9.099999 7.392718 5.301040 9.589928 8.793503 7.645743 4.336343 2.866467 2.454360 2.447973 1.417076 1.414149 0.000000 2.682978 3.456305 2.167039 1.097909 3.896458 4.688584 2.178728 3.439613 2.697395 5.961403 7.229757 7.525847 8.450840 8.900155 9.698153 9.907054 0.000000 4.597185 2.183116 3.446292 3.893809 1.095375 2.756805 3.429028 2.147271 4.759163 2.751664 4.148814 5.302159 4.704461 6.581715 6.114248 6.937587 4.991704 0.000000 6.289255 2.176458 2.680432 4.085425 3.479568 1.097164 4.917923 4.655744 2.522743 2.116397 2.765203 2.758145 4.170707 4.128523 5.184231 5.176461 4.772293 3.834315 0.000000 2.697355 3.468985 3.942468 3.443931 2.171188 4.703234 2.189032 1.097018 5.463427 5.117896 6.565191 7.607750 7.173630 8.946353 8.583429 9.390030 4.351694 2.470606 5.617181 0.000000 4.898929 3.493426 2.173824 2.596913 4.622779 4.067983 4.020105 4.845900 1.103057 5.438706 6.369469 6.241580 7.751100 7.497028 8.796936 8.694757 2.299842 5.607295 3.615042 5.920703 0.000000 5.665115 2.913168 2.188026 3.266410 4.245410 2.963533 4.516198 4.896926 1.106340 4.230146 4.985979 4.787274 6.368025 6.017649 7.341539 7.200561 3.474191 5.028760 2.339881 5.975168 1.782544 0.000000 5.659115 2.920233 2.188093 3.261274 4.249585 2.977174 4.512646 4.897032 1.106548 4.261267 5.014087 4.788904 6.412786 6.021637 7.382561 7.224327 3.465357 5.033202 2.330955 5.974439 1.782027 1.781306 0.000000 6.485469 2.801730 4.222709 5.196499 2.760887 2.134756 5.183137 4.108756 5.043077 1.099435 2.170145 3.490638 2.623324 4.639472 4.032441 4.866877 6.236134 2.090330 3.091864 4.559122 6.094066 5.016942 5.059590 0.000000 8.402796 4.202732 4.792170 6.201042 5.337159 2.811786 7.023225 6.632944 4.342334 2.806478 2.191608 1.095821 3.441795 2.163627 3.919568 3.438944 6.830357 5.388900 2.123488 7.507874 5.336723 3.911450 3.882373 3.878999 0.000000 8.796474 5.072589 6.445754 7.511314 5.078840 4.057757 7.515594 6.381595 7.025074 2.683849 2.180143 3.436459 1.097623 3.911501 2.173580 3.439879 8.527583 4.264408 4.674195 6.681645 8.119656 6.824466 6.881127 2.340379 4.352812 0.000000 10.857586 6.613112 7.273733 8.682485 7.620563 5.166840 9.470254 8.973789 6.747581 4.724775 3.458013 2.170787 3.910238 1.096362 3.436146 2.179939 9.299078 7.471913 4.600599 9.767841 7.676349 6.226199 6.213281 5.612397 2.481978 5.007859 0.000000 11.179881 7.210775 8.467163 9.674759 7.457537 5.949955 9.855500 8.805430 8.728666 4.667227 3.463068 3.919958 2.174041 3.438185 1.096069 2.180011 10.620430 6.723190 6.214807 9.164801 9.826100 8.377740 8.427231 4.699892 5.015636 2.497873 4.346149 0.000000 1.015674 4.873580 4.075286 2.671083 4.548129 6.322347 2.105403 3.376368 5.064356 7.363555 8.785627 9.376499 9.802166 10.783559 11.158725 11.613255 2.467932 5.492218 6.729898 3.710047 4.767539 5.787124 5.778808 7.288161 8.851996 9.620423 11.330069 11.954209 0.000000 1.015662 4.876639 4.576548 3.374349 4.059645 6.326978 2.104306 2.668879 5.889625 7.105305 8.575007 9.404120 9.386531 10.800279 10.787980 11.441331 3.695635 4.755935 6.986799 2.480801 5.886181 6.554140 6.548787 6.772614 9.070272 9.017747 11.488524 11.462762 1.743818 0.000000 12.069068 7.825744 8.811238 10.168879 8.487658 6.379984 10.681461 9.888401 8.631593 5.431884 3.962074 3.446632 3.442920 2.185774 2.184267 1.095611 10.954751 8.018501 6.200195 10.476126 9.659154 8.153536 8.175920 5.940366 4.340159 4.346742 2.514823 2.518034 12.698181 12.536922 0.000000 C15H15N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:9,16,14,15,12,13,10,6,5,8,4,3,11,2,7,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:31NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5s7;s3;s6;s10;s11;s11;s12;s13;s14s15;s4;s5;s6;s8;s9;s9;s9;s10;s12;s13;s14;s15;s1;s1;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6311757 0.1972716 0.1762114 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 7004 LenP2D= 23094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.14D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -634.215716213339 -634.314874841458 -0.099158628118 -634.470483368479 -0.155608527021 -634.466603560486 0.003879807993 -634.479999484805 -0.013395924319 -634.480700627350 -0.000701142545 -634.480720752133 -0.000020124782 -634.480731735828 -0.000010983695 -634.480722582061 0.000009153767 -634.480722600800 -0.000000018739 -634.480722751446 -0.000000150646 -634.480722792013 -0.000000040567 -634.480722805395 -0.000000013382 -634.480722806025 -0.000000000630 -634.480722806048 -0.000000000024 -634.480722806063 -0.000000000015 -634.480722806 16 6.310528034459e+02 -3.332408014692e+03 1.137244113899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122632. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.82D-15 1.04D-09 XBig12= 1.82D+03 3.94D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.82D-15 1.04D-09 XBig12= 2.37D+02 3.63D+00. 93 vectors produced by pass 2 Test12= 7.82D-15 1.04D-09 XBig12= 1.33D+00 1.13D-01. 93 vectors produced by pass 3 Test12= 7.82D-15 1.04D-09 XBig12= 9.16D-04 3.80D-03. 63 vectors produced by pass 4 Test12= 7.82D-15 1.04D-09 XBig12= 8.98D-08 2.31D-05. 8 vectors produced by pass 5 Test12= 7.82D-15 1.04D-09 XBig12= 5.23D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 7.82D-15 1.04D-09 XBig12= 1.29D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 445 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.892 2.167 171.279 0.179 -0.752 71.395 835.666 -8.901 354.081 0.775 -2.449 106.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1613.700S Fri Nov 3 12:11:59 2017 -14.01140 -9.94944 -9.91081 -9.90833 -9.89892 -9.89852 -9.89782 -9.89780 -9.89660 -9.89626 -9.89556 -9.89513 -9.89464 -9.89336 -9.89162 -9.88895 -0.84219 -0.77050 -0.76435 -0.71053 -0.69262 -0.67318 -0.66525 -0.63396 -0.61306 -0.56858 -0.54173 -0.53750 -0.52288 -0.49117 -0.47654 -0.46041 -0.44919 -0.42586 -0.40900 -0.39962 -0.38183 -0.37921 -0.37106 -0.36434 -0.36023 -0.35800 -0.33917 -0.33248 -0.32764 -0.32296 -0.30834 -0.29314 -0.29205 -0.28477 -0.28051 -0.24836 -0.21755 -0.21361 -0.20327 -0.15528 -0.06762 -0.02820 -0.02700 -0.00523 0.04099 0.05520 0.08451 0.09765 0.09973 0.10642 0.11187 0.12010 0.12901 0.13185 0.13944 0.14651 0.14993 0.15488 0.16412 0.17574 0.17776 0.18337 0.18647 0.20616 0.22635 0.22783 0.23667 0.24211 0.25050 0.26146 0.27211 0.27625 0.27866 0.28115 0.29259 0.29688 0.30604 0.31110 0.31237 0.32831 0.33329 0.34587 0.35287 0.35420 0.35873 0.36840 0.36889 0.37535 0.37652 0.38091 0.39389 0.40030 0.40113 0.40671 0.41291 0.41573 0.42059 0.42340 0.43736 0.43925 0.44512 0.44930 0.46176 0.47077 0.48095 0.49488 0.49529 0.50529 0.53538 0.53748 0.55461 0.55638 0.56711 0.58451 0.60820 0.62498 0.63700 0.65254 0.66464 0.68820 0.69153 0.71690 0.71969 0.73948 0.77582 0.78801 0.83369 0.87649 0.90171 0.91001 0.92262 0.92562 0.95154 0.95747 0.99034 0.99112 1.00964 1.02055 1.04910 1.06514 1.07158 1.07957 1.10478 1.13383 1.14557 1.15151 1.20197 1.21117 1.25226 1.27499 1.30069 1.31112 1.32669 1.37004 1.43823 1.45537 1.49539 1.53277 22.28006 22.41358 22.51885 22.55353 22.56299 22.59355 22.62007 22.64367 22.66404 22.69178 22.72237 22.74603 22.77722 22.79442 22.82134 31.48959 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 23 24 25 26 27 28 29 30 31 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.696886 0.385845 0.333391 -0.642198 -0.388812 -0.324701 0.532540 -0.467993 -0.848040 -0.338676 0.494692 -0.401173 -0.414926 -0.238708 -0.240744 -0.253041 0.218726 0.218483 0.225870 0.216747 0.229964 0.234851 0.233274 0.207558 0.218490 0.223040 0.220619 0.222343 0.306657 0.306881 0.225925 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C C C C C C C C C C C C C C C -0.083348 0.385845 0.333391 -0.423472 -0.170329 -0.098831 0.532540 -0.251246 -0.149951 -0.131118 0.494692 -0.182682 -0.191885 -0.018088 -0.018401 -0.027116 0.00000 -1.42648817e+00 -1.78172285e-02 -1.32774901e-04 4.07891537e+02 2.16664512e+00 1.71279426e+02 1.79487824e-01 -7.51777640e-01 7.13947886e+01 -7.7994 -0.5647 -0.0006 -0.0002 0.0004 11.5800 17.4126 46.4652 65.9436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0659 46.4640 65.9379 83.4033 157.6564 183.4101 186.5649 216.4706 237.8959 246.6517 308.9355 358.6400 376.2086 383.2085 404.0369 417.1844 443.1712 476.1600 503.5379 510.7691 552.6237 588.1383 611.5558 617.5434 693.9346 724.2767 733.8133 768.9480 797.6219 815.2907 840.6093 860.7284 863.3852 873.0051 916.6229 941.5038 947.3364 972.3738 974.5496 985.6778 991.5428 991.6954 1025.1163 1041.2923 1049.2909 1082.6675 1104.7774 1170.4043 1187.9375 1191.0233 1210.3756 1243.5777 1287.2053 1295.0322 1322.8511 1338.9193 1341.9772 1380.5982 1390.4999 1399.1703 1439.3088 1449.6684 1474.8391 1479.5384 1486.9032 1511.3245 1568.8690 1578.6887 1604.0995 1626.5714 1639.0550 1647.8887 2974.5801 3051.3258 3082.6622 3090.0017 3109.4617 3113.9017 3116.8812 3118.4561 3122.1242 3135.0763 3144.5336 3147.0269 3162.1777 3564.7748 3705.4570 3.4662 4.8504 4.3794 3.4756 1.9242 1.6316 5.0260 1.8604 4.1987 3.2262 2.9102 2.0941 1.6859 1.0304 2.8176 3.5075 2.6128 4.3535 4.6173 3.1251 4.9898 2.8370 5.8535 6.1424 1.7167 5.7584 2.3215 2.0007 4.7760 1.4755 1.2981 3.8712 1.5758 1.7671 1.6345 3.1425 1.3858 1.3720 1.1777 6.0502 1.5128 1.2874 2.2068 1.5639 1.4758 1.6299 2.1581 1.0650 1.4476 1.1337 2.2613 1.3564 2.2680 1.7501 1.4333 1.3102 2.7200 5.0459 2.8041 1.5172 2.3262 2.5109 1.0465 2.0373 1.6055 2.6092 6.3385 5.5087 5.5961 4.9583 1.5420 2.7617 1.0375 1.0975 1.0982 1.0893 1.0908 1.0865 1.0868 1.0869 1.0856 1.0910 1.0957 1.0952 1.1014 1.0448 1.1040 0.0006 0.0062 0.0112 0.0142 0.0282 0.0323 0.1031 0.0514 0.1400 0.1156 0.1636 0.1587 0.1406 0.0892 0.2710 0.3597 0.3023 0.5816 0.6898 0.4804 0.8978 0.5782 1.2898 1.3801 0.4871 1.7798 0.7365 0.6970 1.7902 0.5779 0.5405 1.6898 0.6921 0.7935 0.8091 1.6413 0.7328 0.7643 0.6590 3.4633 0.8763 0.7459 1.3664 0.9991 0.9573 1.1257 1.5519 0.8595 1.2036 0.9475 1.9519 1.2359 2.2141 1.7293 1.4778 1.3839 2.8861 5.6666 3.1943 1.7500 2.8393 3.1089 1.3411 2.6276 2.0914 3.5113 9.1920 8.0889 8.4840 7.7292 2.4407 4.4185 5.4087 6.0207 6.1487 6.1279 6.2141 6.2070 6.2208 6.2276 6.2349 6.3181 6.3832 6.3905 6.4887 7.8227 8.9309 0.0068 1.8914 0.4971 0.0184 0.4252 3.5119 0.3626 4.0510 0.2600 0.7883 2.5158 89.4116 221.5275 0.9405 0.1782 4.7671 0.9425 10.4550 15.0544 16.4712 2.9168 5.9718 0.7813 0.2473 49.5950 1.0226 6.9255 37.9273 0.3716 42.9289 0.0856 0.4765 32.1185 0.8519 1.3039 1.6050 7.0874 0.9717 40.7072 2.5216 3.4525 9.5987 7.9967 9.9617 4.3876 8.0631 21.5312 0.0536 1.8185 3.4282 0.3717 26.2926 45.4381 23.3154 34.3576 17.5975 119.7772 0.2122 0.1070 20.5048 4.2374 4.8434 12.9771 12.3790 6.2679 110.2435 12.3612 11.1664 240.4920 176.5238 81.4303 282.8685 25.6545 19.7021 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