Gaussian 09 GINC-KIMIK2024 CBGUSER 000019290 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.14579999999995 0 1 AuxInfo=1/0/N:14,12,13,9,10,11,7,6,8,3,2,5,4,1/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/rA:25NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s6;s3;s5;s7s8;s9;s10s12;s8;s1;s6;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17945.inp" -scrdir="/scratch/" chk=000019290.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000019290 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 1 2 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 14 4 5 15 3 4 7 5 9 6 10 8 16 11 17 11 14 12 18 13 19 20 13 21 22 23 24 25 1.375 1.3749 1.0106 1.4311 1.395 1.4106 1.3951 1.4107 1.3995 1.3996 1.3974 1.0855 1.3996 1.0864 1.3929 1.4933 1.3994 1.0864 1.3975 1.0848 1.0874 1.3928 1.0867 1.087 1.0954 1.0953 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 4 2 2 5 1 1 2 1 1 3 4 4 8 2 2 11 6 6 11 3 3 12 5 5 13 7 7 8 9 9 13 10 10 12 8 8 8 23 23 24 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 12 12 12 13 13 13 14 14 14 14 14 14 5 15 15 4 7 7 5 9 9 2 6 6 3 10 10 8 16 16 11 17 17 11 14 14 12 18 18 13 19 19 8 20 20 13 21 21 12 22 22 23 24 25 24 25 25 110.8308 124.5863 124.5828 107.3659 134.0696 118.5644 107.3675 134.0795 118.5531 107.2185 130.0372 122.7443 107.2172 130.0345 122.7482 117.6321 120.8122 121.5555 119.3556 120.776 119.8684 120.9776 119.4184 119.604 119.3645 120.7739 119.8615 117.6278 121.4317 120.9405 120.726 118.8302 120.4437 120.7306 119.5451 119.7244 120.9759 119.4297 119.5944 111.242 111.0797 110.0442 106.9676 108.6369 108.7697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 15 15 4 4 15 15 4 4 7 7 3 3 7 7 3 3 4 4 2 2 9 9 2 2 5 5 1 1 2 2 1 1 3 3 4 4 16 16 2 2 17 17 6 6 14 14 6 6 6 11 11 11 3 3 18 18 5 5 19 19 9 9 21 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 4 4 4 4 5 5 5 5 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 2 6 2 6 3 10 3 10 5 9 5 9 1 6 1 6 11 17 11 17 1 10 1 10 12 18 12 18 8 16 8 16 13 19 13 19 11 14 11 14 8 20 8 20 7 20 7 20 23 24 25 23 24 25 13 21 13 21 12 22 12 22 10 22 10 22 -0.025 179.9734 179.9904 -0.0112 0.0246 -179.9818 -179.9908 0.0028 -0.0007 179.9896 -179.9805 0.0099 0.0153 -179.9832 179.9988 0.0002 179.9637 0.0009 -0.0143 -179.9771 -0.0142 179.9916 179.9937 -0.0005 -179.9844 0.0138 0.0051 -179.9967 -179.9705 -0.1104 0.0277 179.8877 -179.9973 -0.002 -0.0045 179.9908 -0.0422 -179.9984 -179.9011 0.1427 -0.0001 -179.8721 179.963 0.0911 0.0293 179.8992 179.9854 -0.1446 28.0045 147.0428 -92.4459 -151.9523 -32.914 87.5973 -0.0048 179.9973 179.997 -0.0009 0.0049 -179.9948 -179.9904 0.0099 -0.0004 179.9993 179.9976 -0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5290 LenP2D= 18424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.47D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.01692 0.01741 0.01935 0.01975 0.01979 0.02011 0.02020 0.02039 0.02051 0.02080 0.02082 0.02097 0.02107 0.02111 0.02129 0.02133 0.02141 0.02158 0.02269 0.06759 0.07256 0.14833 0.15896 0.15995 0.16000 0.16000 0.16001 0.16002 0.16015 0.16040 0.16097 0.16440 0.21979 0.22452 0.22566 0.23116 0.23751 0.24642 0.24892 0.25169 0.27835 0.32567 0.34189 0.34364 0.34499 0.35145 0.35184 0.35235 0.35253 0.35317 0.35411 0.35607 0.38074 0.38628 0.40963 0.41323 0.41777 0.43628 0.44379 0.44982 0.45474 0.45786 0.45919 0.46363 0.46531 0.48992 0.49353 0.52070 RFO step: Lambda=-2.09011736D-08. 1 2 3 0.00129663 0.00000261 0.00000000 0.00000253 0.00000035 0.00000035 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 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 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 2.65653 2.65694 1.92203 2.75753 2.71502 2.67397 2.72052 2.67340 2.66705 2.66543 2.67280 2.07182 2.66186 2.07073 2.70250 2.87192 2.66728 2.07074 2.66918 2.07053 2.07264 2.68983 2.06997 2.07092 2.08571 2.09080 2.09121 1.91159 2.18601 2.18558 1.86741 2.34380 2.07198 1.86497 2.33732 2.08090 1.89089 2.25949 2.13280 1.88991 2.26335 2.12993 2.06908 2.11733 2.09678 2.08103 2.10456 2.09759 2.08590 2.10678 2.09050 2.07875 2.10472 2.09972 2.05226 2.12297 2.10795 2.12558 2.08668 2.07092 2.10833 2.09155 2.08330 2.11621 2.08261 2.08437 1.94901 1.94184 1.94167 1.88036 1.87979 1.86757 -0.00056 -3.14144 -3.13830 0.00401 0.00066 -3.14102 3.13840 -0.00329 0.00015 3.14149 3.14148 -0.00037 0.00024 3.14118 -3.14114 -0.00020 -3.14133 -0.00002 -0.00002 3.14129 -0.00049 3.14118 3.14131 -0.00020 -3.14108 0.00030 0.00023 -3.14158 3.14130 -0.00032 0.00051 -3.14111 -3.14149 -0.00003 0.00000 3.14146 -0.00060 3.13964 3.14102 -0.00192 -0.00008 3.14141 -3.14139 0.00010 0.00040 -3.14109 -3.13986 0.00184 0.02934 2.13107 -2.07154 -3.11361 -1.01187 1.06870 -0.00008 3.14147 -3.14145 0.00010 0.00017 -3.14157 -3.14130 0.00015 -0.00013 -3.14158 3.14151 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00005 0.00000 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00005 0.00011 -0.00011 -0.00002 -0.00003 -0.00009 -0.00001 0.00010 0.00002 0.00010 0.00000 -0.00012 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00001 0.00001 0.00004 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00004 0.00006 -0.00002 -0.00001 -0.00002 0.00004 0.00002 0.00005 -0.00007 0.00001 0.00003 -0.00004 -0.00001 -0.00017 0.00017 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00002 -0.00010 0.00014 -0.00011 0.00010 0.00003 -0.00004 -0.00047 -0.00054 -0.00002 0.00002 0.00048 0.00052 0.00002 0.00009 0.00011 0.00018 -0.00003 0.00003 -0.00011 -0.00004 -0.00010 -0.00024 0.00000 -0.00014 -0.00001 -0.00004 -0.00006 -0.00009 -0.00002 -0.00002 0.00005 0.00006 0.00020 0.00014 0.00012 0.00006 0.00004 0.00002 0.00008 0.00006 -0.00015 -0.00040 -0.00010 -0.00035 -0.00004 -0.00013 0.00010 0.00001 0.00011 0.00020 0.00037 0.00046 0.00468 0.00484 0.00489 0.00442 0.00458 0.00463 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00002 -0.00006 0.00000 0.00007 -0.00001 0.00005 0.00000 -0.00006 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00008 0.00008 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00010 -0.00001 -0.00009 -0.00002 0.00000 0.00005 -0.00010 -0.00049 -0.00064 -0.00016 0.00001 0.00038 0.00055 -0.00018 -0.00018 -0.00003 -0.00003 0.00008 0.00022 -0.00004 0.00010 -0.00022 -0.00002 -0.00006 0.00013 0.00021 0.00005 0.00021 0.00005 -0.00003 -0.00004 -0.00003 -0.00004 0.00008 0.00008 -0.00010 -0.00009 -0.00024 -0.00014 -0.00004 0.00005 0.00005 -0.00011 0.00004 -0.00011 0.00002 0.00018 -0.00017 -0.00001 -0.00001 -0.00017 0.00014 -0.00002 -0.00013 -0.00017 -0.00010 -0.00028 -0.00033 -0.00026 0.00000 0.00000 0.00002 0.00002 0.00002 0.00006 -0.00008 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00002 0.00003 0.00000 0.00002 0.00014 -0.00013 -0.00003 -0.00001 -0.00015 -0.00001 0.00018 0.00001 0.00014 0.00000 -0.00018 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00006 -0.00003 0.00002 -0.00004 0.00003 0.00002 0.00005 -0.00006 -0.00001 0.00007 -0.00006 0.00000 -0.00025 0.00025 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00007 -0.00011 0.00005 -0.00013 0.00011 0.00008 -0.00014 -0.00096 -0.00118 -0.00018 0.00003 0.00086 0.00107 -0.00015 -0.00008 0.00008 0.00015 0.00005 0.00025 -0.00014 0.00006 -0.00032 -0.00026 -0.00006 -0.00001 0.00020 0.00001 0.00014 -0.00005 -0.00005 -0.00006 0.00003 0.00002 0.00027 0.00023 0.00002 -0.00002 -0.00020 -0.00012 0.00003 0.00012 -0.00010 -0.00051 -0.00005 -0.00046 -0.00002 0.00005 -0.00007 0.00000 0.00010 0.00003 0.00051 0.00044 0.00455 0.00467 0.00478 0.00414 0.00426 0.00437 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00008 -0.00004 -0.00002 -0.00006 -0.00001 -0.00006 2.65652 2.65698 1.92203 2.75755 2.71516 2.67385 2.72049 2.67340 2.66691 2.66542 2.67298 2.07183 2.66201 2.07073 2.70232 2.87195 2.66729 2.07074 2.66919 2.07053 2.07261 2.68982 2.06996 2.07092 2.08576 2.09074 2.09122 1.91161 2.18604 2.18553 1.86739 2.34379 2.07200 1.86499 2.33731 2.08089 1.89087 2.25954 2.13277 1.88993 2.26331 2.12995 2.06909 2.11737 2.09672 2.08102 2.10463 2.09753 2.08590 2.10653 2.09075 2.07874 2.10474 2.09970 2.05225 2.12297 2.10797 2.12558 2.08666 2.07095 2.10834 2.09155 2.08330 2.11620 2.08263 2.08436 1.94902 1.94191 1.94156 1.88041 1.87966 1.86768 -0.00048 -3.14158 -3.13926 0.00283 0.00048 -3.14099 3.13926 -0.00221 0.00000 3.14141 3.14156 -0.00021 0.00029 3.14143 -3.14128 -0.00014 3.14154 -0.00028 -0.00008 3.14128 -0.00029 3.14119 3.14146 -0.00024 -3.14113 0.00023 0.00026 -3.14156 3.14157 -0.00010 0.00053 -3.14113 3.14149 -0.00015 0.00003 3.14158 -0.00070 3.13913 3.14097 -0.00239 -0.00010 3.14146 -3.14146 0.00010 0.00050 -3.14106 -3.13935 0.00228 0.03389 2.13574 -2.06676 -3.10947 -1.00762 1.07307 -0.00007 3.14147 -3.14143 0.00010 0.00016 -3.14153 -3.14138 0.00011 -0.00015 3.14154 3.14150 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.007543 0.001297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.136135e-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 1 1 1 2 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 14 4 5 15 3 4 7 5 9 6 10 8 16 11 17 11 14 12 18 13 19 20 13 21 22 23 24 25 1.4058 1.406 1.0171 1.4592 1.4367 1.415 1.4396 1.4147 1.4113 1.4105 1.4144 1.0964 1.4086 1.0958 1.4301 1.5198 1.4115 1.0958 1.4125 1.0957 1.0968 1.4234 1.0954 1.0959 1.1037 1.1064 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 4 2 2 5 1 1 2 1 1 3 4 4 8 2 2 11 6 6 11 3 3 12 5 5 13 7 7 8 9 9 13 10 10 12 8 8 8 23 23 24 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 12 12 12 13 13 13 14 14 14 14 14 14 5 15 15 4 7 7 5 9 9 2 6 6 3 10 10 8 16 16 11 17 17 11 14 14 12 18 18 13 19 19 8 20 20 13 21 21 12 22 22 23 24 25 24 25 25 109.5262 125.2492 125.2242 106.9946 134.2896 118.7157 106.855 133.9183 119.2267 108.3403 129.459 122.2007 108.2839 129.6803 122.0358 118.5494 121.314 120.1366 119.234 120.5826 120.1833 119.5133 120.7096 119.7771 119.1034 120.5916 120.305 117.5859 121.6373 120.7768 121.7869 119.558 118.6551 120.7985 119.8371 119.3644 121.2496 119.3249 119.4254 111.6699 111.2591 111.2495 107.737 107.7039 107.0041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 15 15 4 4 15 15 4 4 7 7 3 3 7 7 3 3 4 4 2 2 9 9 2 2 5 5 1 1 2 2 1 1 3 3 4 4 16 16 2 2 17 17 6 6 14 14 6 6 6 11 11 11 3 3 18 18 5 5 19 19 9 9 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 4 4 4 4 5 5 5 5 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 2 6 2 6 3 10 3 10 5 9 5 9 1 6 1 6 11 17 11 17 1 10 1 10 12 18 12 18 8 16 8 16 13 19 13 19 11 14 11 14 8 20 8 20 7 20 7 20 23 24 25 23 24 25 13 21 13 21 12 22 12 22 10 22 10 -0.0323 -179.9911 -179.8113 0.2298 0.0379 -179.9674 179.817 -0.1882 0.0088 179.994 179.9938 -0.021 0.0139 179.9764 -179.9738 -0.0113 180.0151 -0.0011 -0.0013 179.9825 -0.0283 179.9764 179.9839 -0.0114 -179.9704 0.017 0.0134 -179.9993 179.9831 -0.0185 0.0293 -179.9723 180.0057 -0.0017 -0.0002 179.9925 -0.0343 179.8884 179.9673 -0.11 -0.0046 179.9894 -179.9885 0.0056 0.0229 -179.9712 -179.9005 0.1053 1.6811 122.1016 -118.6907 -178.3964 -57.976 61.2318 -0.0043 179.9929 -179.9917 0.0055 0.0096 -179.9986 -179.9832 0.0087 -0.0075 180.0006 179.9952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999995 AuxInfo=1/0/N:14,12,13,9,10,11,7,6,8,3,2,5,4,1/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/rA:25NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s6;s3;s5;s7s8;s9;s10s12;s8;s1;s6;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.229867 0.000000 2.229821 1.431095 0.000000 1.374974 1.395044 2.277268 0.000000 1.374871 2.277344 1.395111 2.263917 0.000000 2.514957 2.452939 3.622017 1.399530 3.632344 0.000000 3.556337 1.410647 2.616523 2.412048 3.674332 2.827209 0.000000 3.720890 2.802956 4.205589 2.392819 4.612697 1.397421 2.427118 0.000000 3.556282 2.616694 1.410729 3.674363 2.412034 4.983458 3.393626 5.403948 0.000000 2.514896 3.622169 2.453102 3.632410 1.399596 4.962808 4.983481 6.003654 2.827190 0.000000 4.120436 2.425790 3.822984 2.763799 4.631470 2.428268 1.399576 1.392859 4.760586 6.014520 0.000000 4.120319 3.823036 2.425832 4.631420 2.763782 6.014402 4.760439 6.621759 1.399413 2.428296 6.100818 0.000000 3.720880 4.205731 2.803098 4.612771 2.392910 6.003665 5.403903 6.869296 2.426990 1.397526 6.621852 1.392810 0.000000 5.004130 4.296246 5.695841 3.766094 6.025526 2.496558 3.788823 1.493322 6.893370 7.398027 2.495015 8.114391 8.328192 0.000000 1.010631 3.203509 3.203462 2.118850 2.118721 2.859001 4.470614 4.214186 4.470520 2.858845 4.857820 4.857660 4.214118 5.314735 0.000000 2.842612 3.431992 4.439314 2.166423 4.151690 1.085516 3.912668 2.172284 5.840481 5.354893 3.418523 6.744443 6.540554 2.725028 2.795417 0.000000 4.406662 2.176795 2.963417 3.405189 4.241728 3.913475 1.086376 3.407569 3.281699 5.416515 2.157183 4.678815 5.569654 4.651478 5.373733 4.998967 0.000000 4.406654 2.963628 2.176833 4.241809 3.405182 5.416563 3.281776 5.569809 1.086359 3.913438 4.679057 2.156949 3.407372 7.017880 5.373692 6.375421 2.825770 0.000000 2.852534 4.445807 3.435738 4.160899 2.172398 5.365052 5.846546 6.549858 3.912027 1.084838 6.752208 3.413858 2.165396 7.856627 2.806771 5.551642 6.379788 4.998270 0.000000 5.205526 3.406247 4.741038 3.851196 5.660009 3.413632 2.146878 2.158106 5.513457 7.026144 1.087419 6.895165 7.540452 2.705725 5.942318 4.319649 2.464996 5.248834 7.802400 0.000000 5.205459 4.746945 3.410527 5.663224 3.850515 7.029919 5.521801 7.546508 2.153883 3.408139 6.903278 1.086743 2.149867 9.038446 5.940517 7.797514 5.258969 2.476202 4.305933 7.608417 0.000000 4.642625 5.290307 3.890038 5.637123 3.382520 7.014671 6.487834 7.929988 3.407162 2.151134 7.708298 2.148664 1.086967 9.377868 4.995189 7.484440 6.621627 4.296942 2.489433 8.626280 2.468455 0.000000 5.083981 4.807097 6.131181 4.013481 6.246578 2.639770 4.541914 2.148329 7.414423 7.562675 3.367356 8.548742 8.610179 1.095428 5.205069 2.456466 5.481051 7.657645 7.891341 3.701924 9.523870 9.622591 0.000000 5.792544 4.796106 6.217788 4.496154 6.707173 3.352234 4.031206 2.146216 7.306307 8.095583 2.658086 8.591674 8.931201 1.095296 6.185203 3.694041 4.723308 7.295729 8.627305 2.473750 9.455170 9.998301 1.760659 0.000000 5.459330 4.783158 6.159185 4.262587 6.479904 3.028724 4.258375 2.132731 7.337557 7.835136 2.992573 8.552495 8.764991 1.094564 5.737306 3.170099 5.071831 7.446875 8.277322 3.091583 9.467570 9.807050 1.778868 1.780240 0.000000 2.2380740 0.4276747 0.3598831 -9.89663 -9.89612 -9.89574 -9.89560 -9.89512 -9.89393 -9.88939 -9.88680 -9.88220 -0.91407 -0.77727 -0.76985 -0.71931 -0.68317 -0.67270 -0.65749 -0.61940 -0.58055 -0.55035 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.03318 -9.93266 -9.93258 -9.90411 -9.89893 -9.89663 -9.89612 -9.89574 -9.89560 -9.89512 -9.89393 -9.88939 -9.88680 -9.88220 -0.91407 -0.77727 -0.76985 -0.71931 -0.68317 -0.67270 -0.65749 -0.61940 -0.58055 -0.55035 -0.53217 -0.51942 -0.48594 -0.45311 -0.45090 -0.41308 -0.40450 -0.39237 -0.38560 -0.38354 -0.38101 -0.37235 -0.36294 -0.33276 -0.31715 -0.31434 -0.30995 -0.29593 -0.29336 -0.28639 -0.24467 -0.22349 -0.18813 -0.17807 -0.05151 -0.02330 0.00266 0.01389 0.06279 0.09437 0.10145 0.11092 0.11690 0.12897 0.13919 0.14363 0.14853 0.15026 0.15991 0.16474 0.17373 0.18220 0.19522 0.20734 0.21334 0.23063 0.23450 0.23877 0.25100 0.25394 0.26711 0.27095 0.27160 0.29471 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-0.14125 -0.07405 0.01833 -0.03651 0.05283 -0.02907 0.02979 -0.08552 0.04633 -0.00383 -0.00820 -0.00210 -0.00642 -0.01795 -0.01200 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 H 1S 2S 16 H 1S 2S 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 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 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 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1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15903 0.83116 0.82202 0.71972 0.97889 1.00007 1.18360 0.11380 0.17937 0.46718 1.17420 0.81378 0.74950 0.41520 0.92086 0.92234 0.82922 -0.12035 -0.10027 0.22352 1.17421 0.81377 0.75095 0.40173 0.92512 0.92144 0.82129 -0.11527 -0.10786 0.22365 1.17427 0.81382 0.76427 0.26578 0.91009 0.89764 0.81932 -0.06532 -0.00911 0.19901 1.17427 0.81384 0.76350 0.27321 0.89759 0.90770 0.82376 -0.06872 0.00713 0.19996 1.17425 0.81406 0.74010 0.54622 0.90964 0.93580 0.81880 0.13655 0.22800 0.26475 1.17435 0.81400 0.75025 0.54323 0.92497 0.94187 0.75669 0.07990 0.17529 0.24095 1.17436 0.81401 0.76018 0.34919 0.91254 0.92757 0.76248 -0.16984 -0.26577 0.20350 1.17435 0.81402 0.75028 0.54432 0.92126 0.94291 0.76164 0.06885 0.19151 0.24180 1.17428 0.81414 0.74422 0.52112 0.90953 0.94083 0.80376 0.03509 0.17674 0.26026 1.17432 0.81405 0.74735 0.53845 0.92604 0.92580 0.79362 0.15963 0.10088 0.26014 1.17435 0.81414 0.75152 0.51024 0.92720 0.92691 0.78128 0.07325 0.04304 0.25591 1.17437 0.81413 0.75540 0.51525 0.93929 0.92124 0.76473 0.11817 -0.03059 0.24629 1.17415 0.81429 0.72535 0.71775 0.88809 0.93658 0.93047 0.15649 0.24517 0.23399 0.49791 0.20146 0.52040 0.23736 0.52098 0.24420 0.52088 0.24381 0.52023 0.24487 0.52012 0.24515 0.52012 0.25270 0.52019 0.25181 0.51480 0.26346 0.51404 0.26086 0.51246 0.25078 0.6280 1.7694 -0.0487 1.8781 -73.2497 -67.2140 -87.9738 -0.3448 -0.1529 -0.0051 2.8961 8.9319 -11.8280 -0.3448 -0.1529 -0.0051 -14.4065 13.7551 -0.8434 -8.7253 0.0868 -0.3664 0.9685 1.4816 0.6207 -0.1377 -3107.9665 -582.6092 -103.6685 -18.2162 0.0197 -12.2556 0.9250 -4.1485 -0.3629 -620.9599 -622.7196 -149.3891 -1.2887 3.0859 -0.8251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:14,12,13,9,10,11,7,6,8,3,2,5,4,1/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/rA:25NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s6;s3;s5;s7s8;s9;s10s12;s8;s1;s6;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304656 0.000000 2.306384 1.459224 0.000000 1.405776 1.436727 2.327887 0.000000 1.405994 2.328114 1.439637 2.296580 0.000000 2.547531 2.493424 3.680593 1.411344 3.676808 0.000000 3.630501 1.415006 2.648628 2.453563 3.731220 2.869053 0.000000 3.781954 2.853040 4.280672 2.429075 4.682740 1.414387 2.480238 0.000000 3.635307 2.644721 1.414704 3.729443 2.462276 5.046168 3.428592 5.484411 0.000000 2.549268 3.679213 2.493244 3.676827 1.410486 5.019775 5.047456 6.084821 2.878842 0.000000 4.181934 2.435821 3.862126 2.793400 4.685098 2.457349 1.408596 1.430101 4.803262 6.077661 0.000000 4.191674 3.861551 2.436405 4.688287 2.804245 6.081507 4.806240 6.708695 1.411466 2.471253 6.153385 0.000000 3.771297 4.256670 2.828399 4.664401 2.414476 6.067607 5.463896 6.957038 2.464885 1.412470 6.684558 1.423394 0.000000 5.092444 4.372395 5.798535 3.833049 6.125162 2.550610 3.859895 1.519755 6.998745 7.509457 2.552173 8.228191 8.445037 0.000000 1.017094 3.285196 3.287083 2.158950 2.158916 2.901313 4.551814 4.278557 4.558167 2.904421 4.927334 4.939793 4.274551 5.406802 0.000000 2.878407 3.489633 4.516070 2.191415 4.209332 1.096362 3.965415 2.181646 5.920784 5.426578 3.454458 6.829821 6.620678 2.764290 2.840664 0.000000 4.491128 2.186492 2.993184 3.456224 4.306050 3.964730 1.095782 3.469483 3.313911 5.486323 2.176452 4.723327 5.633365 4.728325 5.464553 5.061080 0.000000 4.492700 2.986480 2.186320 4.299918 3.463465 5.479874 3.310926 5.649234 1.095788 3.974588 4.717511 2.180342 3.457842 7.118671 5.467445 6.455032 2.849967 0.000000 2.886805 4.518733 3.491811 4.215985 2.193460 5.433332 5.924626 6.640951 3.974503 1.095677 6.829189 3.465612 2.186182 7.979177 2.852013 5.634350 6.462947 5.070227 0.000000 5.277744 3.429914 4.795329 3.890082 5.729210 3.442103 2.170563 2.180016 5.574136 7.105322 1.096792 6.966319 7.621636 2.734164 6.019178 4.349592 2.500582 5.306106 7.893319 0.000000 5.286158 4.795376 3.431240 5.731664 3.899449 7.108480 5.579133 7.646322 2.174984 3.453803 6.968177 1.095378 2.180598 9.163893 6.030119 7.893170 5.314860 2.509396 4.357966 7.693513 0.000000 4.697719 5.350599 3.924137 5.697495 3.411289 7.087688 6.556386 8.026551 3.449933 2.170769 7.780014 2.181677 1.095883 9.503952 5.059912 7.573944 6.692996 4.352577 2.509884 8.716335 2.498924 0.000000 5.133232 4.905661 6.249326 4.062419 6.330962 2.656648 4.661426 2.183255 7.547305 7.655103 3.477762 8.680276 8.723947 1.103711 5.237490 2.407216 5.620469 7.801390 7.980367 3.808550 9.673473 9.742230 0.000000 5.767785 4.875268 6.306971 4.486138 6.732184 3.295647 4.199261 2.180168 7.432869 8.119599 2.858236 8.700315 8.995918 1.106402 6.121346 3.551700 4.944737 7.463525 8.628617 2.765121 9.595513 10.062708 1.785033 0.000000 5.746637 4.874563 6.303173 4.471444 6.717514 3.276112 4.213822 2.180212 7.434579 8.102695 2.880051 8.697388 8.984830 1.106620 6.092361 3.520177 4.966998 7.472844 8.606133 2.805652 9.595729 10.049968 1.784834 1.778999 0.000000 2.1522182 0.4168042 0.3499521 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5277 LenP2D= 18320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.74D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -555.769249126059 -555.848476869856 -0.079227743798 -555.963862250580 -0.115385380724 -555.722675395877 0.241186854704 -555.974027963579 -0.251352567702 -556.000835878986 -0.026807915406 -556.001139682803 -0.000303803818 -556.001158778064 -0.000019095261 -556.001142784130 0.000015993933 -556.001142000009 0.000000784121 -556.001143107103 -0.000001107094 -556.001143144501 -0.000000037397 -556.001143158466 -0.000000013965 -556.001143159524 -0.000000001058 -556.001143159549 -0.000000000025 -556.001143159555 -0.000000000006 -556.001143160 16 5.540293172975e+02 -2.888025729990e+03 9.798460603796e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.47058259e-01 6.96118752e-01 -1.91740597e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001921410 0.038540748 0.000046593 0.010738175 -0.035979532 0.000069360 -0.014326620 -0.034785900 0.000126877 0.014672769 0.014489201 -0.000783789 -0.014994674 0.016127751 0.000062814 -0.006853886 0.003987596 -0.000099994 -0.005406618 -0.003324100 -0.000695841 0.011878051 0.016601350 0.002632453 0.005536699 -0.004462017 0.000007304 -0.000056636 0.006953779 -0.000002481 -0.011603271 -0.020540042 -0.000397877 0.001109735 -0.019486954 -0.000009562 -0.009840891 0.015698448 -0.000005649 0.006986540 0.002075084 0.003230078 0.000201659 0.006289204 -0.000008740 0.004050822 0.006072282 0.000466076 -0.002614667 -0.006069416 0.000134082 0.002027090 -0.006271580 0.000006502 -0.001986991 0.007150014 -0.000002931 0.005302584 -0.002925213 0.000416658 -0.004242086 -0.004145956 -0.000002702 -0.005757338 0.002091708 0.000000770 0.002426958 0.005900944 0.000263506 0.004475015 -0.004621614 0.000675567 0.006356172 0.000634217 -0.006129074 0.038540748 0.010133494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -556.011263794321 -556.011552998383 -0.000289204062 -556.011556164359 -0.000003165977 -556.011556096487 0.000000067873 -556.011556339279 -0.000000242793 -556.011556386871 -0.000000047592 -556.011556398353 -0.000000011481 -556.011556399027 -0.000000000674 -556.011556399065 -0.000000000039 -556.011556399081 -0.000000000015 -556.011556399 10 5.530962371265e+02 -2.863470739636e+03 9.681389514091e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.037944 -9.940859 -9.940565 -9.912178 -9.904669 -9.904342 -9.902782 -9.901645 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H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 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 H 1S|2S|16 H 1S|2S|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 1.15908 0.83117 0.81881 0.74583 0.96262 0.98823 1.17961 0.14597 0.18252 0.47519 1.17427 0.81383 0.74717 0.45649 0.90816 0.90689 0.82015 -0.12475 -0.10336 0.22920 1.17429 0.81383 0.74865 0.44314 0.91240 0.90474 0.81278 -0.11775 -0.11301 0.22916 1.17435 0.81388 0.76188 0.31448 0.89544 0.87793 0.81253 -0.06990 -0.02831 0.20544 1.17435 0.81390 0.76143 0.32048 0.88325 0.88760 0.81479 -0.07687 -0.00312 0.20668 1.17430 0.81408 0.74144 0.55394 0.90253 0.92851 0.81052 0.15613 0.22240 0.27176 1.17437 0.81403 0.74909 0.55301 0.91872 0.93656 0.75985 0.07878 0.16653 0.24491 1.17443 0.81406 0.75810 0.39053 0.89804 0.91165 0.75629 -0.14942 -0.26002 0.20839 1.17437 0.81405 0.74958 0.55485 0.91524 0.93719 0.76240 0.06595 0.18084 0.24554 1.17432 0.81416 0.74430 0.53437 0.90212 0.93406 0.79895 0.03591 0.16659 0.26388 1.17436 0.81409 0.74676 0.55592 0.91891 0.91257 0.78679 0.12600 0.08451 0.26399 1.17439 0.81417 0.75131 0.52531 0.91968 0.91457 0.77515 0.07269 0.04773 0.26020 1.17442 0.81417 0.75490 0.53137 0.93133 0.90773 0.75994 0.11727 -0.02628 0.25189 1.17420 0.81431 0.72309 0.73464 0.87656 0.92960 0.92407 0.15785 0.25329 0.23083 0.49330 0.20487 0.51572 0.24777 0.51617 0.25199 0.51611 0.25105 0.51516 0.25401 0.51602 0.25950 0.51612 0.26238 0.51608 0.26236 0.51194 0.26733 0.50817 0.26230 0.50798 0.26163 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 N C C C C C C C C C C C C C H H H H H H H H H H H -0.489044 0.171953 0.191777 0.242282 0.217506 -0.575595 -0.395853 0.497938 -0.400014 -0.368666 -0.383903 -0.255209 -0.216747 -0.818457 0.301829 0.236512 0.231833 0.232839 0.230826 0.224482 0.221505 0.221556 0.220732 0.229531 0.230387 0.00000 2.68378822e-01 6.73321228e-01 1.24805924e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6822 1.7114 0.0317 1.8426 -72.3208 -66.8770 -88.8413 -0.4715 -0.0528 0.5305 3.6922 9.1360 -12.8283 -0.4715 -0.0528 0.5305 -8.4087 14.9823 -0.2436 -9.0336 0.1012 -0.1285 1.5558 0.7067 0.3276 -0.2742 -3154.3010 -597.9983 -106.0299 -20.9374 1.0490 -11.4220 -3.2114 1.8580 -8.8913 -637.5129 -642.6483 -155.4042 0.0102 0.9586 -4.8173 0 -556.0115564 6.567E-9 2.229E-5 2.7450816,6.7924211,-9.5375027,-0.3505529,-0.0392554,0.394438 C01 [X(C13H11N1)] 0.2683788 0.6733212 0.0124806 @ 0.000007479 0.000002913 -0.000064355 0.000010320 -0.000054712 0.000013720 -0.000003164 0.000009611 -0.000006101 0.000040569 0.000047580 0.000023382 -0.000006725 -0.000015414 0.000019566 -0.000072052 0.000029802 -0.000016948 -0.000054223 0.000014403 0.000000432 0.000029201 -0.000095672 0.000000172 0.000006070 -0.000002576 0.000001364 0.000009817 0.000005402 -0.000007837 0.000032830 0.000042257 0.000000109 -0.000000688 -0.000004189 0.000000430 -0.000002317 -0.000006090 -0.000000923 -0.000003908 0.000010969 0.000016247 -0.000004817 0.000000367 0.000028481 0.000005180 -0.000000112 0.000001174 0.000007386 -0.000001370 0.000004092 0.000000260 -0.000002327 0.000002742 -0.000002250 -0.000003855 -0.000004632 -0.000001328 0.000006343 0.000005225 0.000001818 -0.000001816 0.000002658 0.000000872 -0.000004740 -0.000002462 0.000003971 0.000006840 -0.000006674 -0.000000364 0.000010296 -0.000006571 -0.000003936 0.000006090 -0.000003291 170.14579999999995 AuxInfo=1/0/N:14,12,13,9,10,11,7,6,8,3,2,5,4,1/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/rA:25NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s6;s3;s5;s7s8;s9;s10s12;s8;s1;s6;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000019290 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:14,12,13,9,10,11,7,6,8,3,2,5,4,1/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/rA:25NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s6;s3;s5;s7s8;s9;s10s12;s8;s1;s6;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18596.inp" -scrdir="/scratch/" chk=000019290-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 000019290 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000090 0.000023 0.039445 0.008751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.414579e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 786.2240237362 162 380 162 48 48 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 25 25 25 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 0 170.14579999999995 AuxInfo=1/0/N:14,12,13,9,10,11,7,6,8,3,2,5,4,1/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/rA:25NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s6;s3;s5;s7s8;s9;s10s12;s8;s1;s6;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304656 0.000000 2.306383 1.459223 0.000000 1.405776 1.436727 2.327887 0.000000 1.405994 2.328114 1.439637 2.296580 0.000000 2.547530 2.493423 3.680592 1.411344 3.676808 0.000000 3.630501 1.415005 2.648627 2.453563 3.731220 2.869052 0.000000 3.781954 2.853039 4.280672 2.429074 4.682740 1.414387 2.480238 0.000000 3.635307 2.644721 1.414705 3.729443 2.462276 5.046167 3.428592 5.484411 0.000000 2.549268 3.679213 2.493244 3.676827 1.410485 5.019774 5.047456 6.084820 2.878842 0.000000 4.181934 2.435822 3.862126 2.793400 4.685098 2.457348 1.408596 1.430101 4.803263 6.077661 0.000000 4.191674 3.861552 2.436406 4.688288 2.804245 6.081507 4.806241 6.708696 1.411466 2.471253 6.153386 0.000000 3.771297 4.256669 2.828399 4.664401 2.414476 6.067606 5.463896 6.957037 2.464885 1.412470 6.684558 1.423394 0.000000 5.092444 4.372395 5.798534 3.833049 6.125162 2.550610 3.859894 1.519756 6.998746 7.509457 2.552173 8.228192 8.445037 0.000000 1.017095 3.285197 3.287083 2.158951 2.158916 2.901313 4.551814 4.278556 4.558167 2.904420 4.927334 4.939793 4.274551 5.406802 0.000000 2.878408 3.489634 4.516070 2.191416 4.209333 1.096363 3.965415 2.181646 5.920785 5.426578 3.454458 6.829822 6.620678 2.764290 2.840664 0.000000 4.491127 2.186492 2.993184 3.456224 4.306050 3.964729 1.095782 3.469483 3.313911 5.486323 2.176452 4.723327 5.633365 4.728325 5.464553 5.061080 0.000000 4.492699 2.986479 2.186320 4.299918 3.463464 5.479873 3.310927 5.649234 1.095787 3.974587 4.717511 2.180342 3.457842 7.118671 5.467444 6.455032 2.849968 0.000000 2.886805 4.518733 3.491811 4.215984 2.193460 5.433331 5.924626 6.640950 3.974503 1.095678 6.829189 3.465613 2.186182 7.979177 2.852012 5.634350 6.462947 5.070227 0.000000 5.277744 3.429914 4.795329 3.890082 5.729210 3.442103 2.170563 2.180016 5.574136 7.105322 1.096792 6.966319 7.621636 2.734164 6.019178 4.349592 2.500582 5.306107 7.893319 0.000000 5.286157 4.795375 3.431240 5.731663 3.899448 7.108479 5.579133 7.646321 2.174984 3.453802 6.968177 1.095377 2.180598 9.163893 6.030119 7.893170 5.314860 2.509395 4.357966 7.693512 0.000000 4.697720 5.350600 3.924138 5.697495 3.411289 7.087688 6.556387 8.026551 3.449933 2.170770 7.780014 2.181677 1.095884 9.503952 5.059912 7.573944 6.692996 4.352577 2.509884 8.716336 2.498924 0.000000 5.133232 4.905661 6.249325 4.062419 6.330963 2.656649 4.661426 2.183255 7.547305 7.655103 3.477761 8.680277 8.723947 1.103711 5.237491 2.407216 5.620468 7.801390 7.980367 3.808549 9.673472 9.742231 0.000000 5.767785 4.875268 6.306971 4.486138 6.732184 3.295648 4.199260 2.180168 7.432870 8.119599 2.858236 8.700316 8.995918 1.106402 6.121347 3.551700 4.944737 7.463526 8.628617 2.765121 9.595513 10.062709 1.785032 0.000000 5.746637 4.874563 6.303172 4.471444 6.717515 3.276113 4.213821 2.180213 7.434580 8.102695 2.880051 8.697388 8.984830 1.106619 6.092362 3.520177 4.966997 7.472844 8.606133 2.805652 9.595728 10.049968 1.784833 1.778999 0.000000 C13H11N 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 0 170.14579999999995 AuxInfo=1/0/N:14,12,13,9,10,11,7,6,8,3,2,5,4,1/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/rA:25NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s2;s6;s3;s5;s7s8;s9;s10s12;s8;s1;s6;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.1522186 0.4168042 0.3499522 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= 5671 NPrTT= 29247 LenC2= 5277 LenP2D= 18320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.74D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -555.796864478537 -555.861555036836 -0.064690558299 -555.963556001881 -0.102000965045 -555.629310340284 0.334245661597 -555.973570694740 -0.344260354456 -556.011206399001 -0.037635704260 -556.011531700241 -0.000325301241 -556.011553951780 -0.000022251539 -556.011555694229 -0.000001742449 -556.011555240956 0.000000453273 -556.011555300433 -0.000000059477 -556.011555341563 -0.000000041130 -556.011555418992 -0.000000077429 -556.011555421506 -0.000000002514 -556.011555421577 -0.000000000071 -556.011555421595 -0.000000000019 -556.011555421597 -0.000000000002 -556.011555422 17 5.530962431741e+02 -2.863470783160e+03 9.681389608280e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338987. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.02D-15 1.28D-09 XBig12= 6.62D+02 1.89D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.02D-15 1.28D-09 XBig12= 8.77D+01 1.70D+00. 75 vectors produced by pass 2 Test12= 7.02D-15 1.28D-09 XBig12= 6.58D-01 9.44D-02. 75 vectors produced by pass 3 Test12= 7.02D-15 1.28D-09 XBig12= 1.95D-04 1.48D-03. 55 vectors produced by pass 4 Test12= 7.02D-15 1.28D-09 XBig12= 2.53D-08 1.69D-05. 11 vectors produced by pass 5 Test12= 7.02D-15 1.28D-09 XBig12= 2.62D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 7.02D-15 1.28D-09 XBig12= 1.30D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 368 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.100 1.828 144.930 0.040 -0.012 62.041 476.453 6.302 326.994 0.061 0.000 93.564 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1094.900S 2017-04-24T18:09:16.000+02:00 -14.03795 -9.94086 -9.94057 -9.91218 -9.90467 -9.90434 -9.90278 -9.90165 -9.90151 -9.90118 -9.90112 -9.89575 -9.89297 -9.88953 -0.89523 -0.76799 -0.76255 -0.71115 -0.67722 -0.66801 -0.65541 -0.61477 -0.57542 -0.54477 -0.53196 -0.51459 -0.48235 -0.45030 -0.44856 -0.41172 -0.40048 -0.38477 -0.38260 -0.38148 -0.37976 -0.36536 -0.35995 -0.33552 -0.31817 -0.31546 -0.30558 -0.29496 -0.29294 -0.28368 -0.24264 -0.22343 -0.18650 -0.17872 -0.05334 -0.02701 -0.00658 0.00690 0.05808 0.09122 0.09701 0.10115 0.11180 0.12264 0.13363 0.13743 0.13935 0.14285 0.15642 0.15939 0.16722 0.18289 0.19131 0.19788 0.20506 0.22180 0.22742 0.23240 0.24611 0.25143 0.25298 0.26443 0.27291 0.28841 0.29635 0.30228 0.31754 0.32432 0.33456 0.34637 0.35466 0.35610 0.36317 0.37509 0.37567 0.38214 0.38918 0.39041 0.39265 0.40150 0.40314 0.41855 0.42241 0.42341 0.43166 0.44638 0.45714 0.45773 0.47223 0.49484 0.50938 0.51142 0.53920 0.56184 0.58607 0.59762 0.60917 0.61612 0.62040 0.63508 0.65009 0.65500 0.70072 0.71917 0.74990 0.80075 0.82491 0.83684 0.84060 0.88756 0.89863 0.92407 0.94170 0.95573 0.98349 1.00082 1.00842 1.01257 1.04860 1.06981 1.09101 1.10114 1.12882 1.14369 1.17731 1.18942 1.19885 1.23501 1.27747 1.30149 1.35544 1.43446 1.46710 1.49284 22.27829 22.45803 22.54112 22.57553 22.58595 22.59314 22.63693 22.65639 22.68319 22.72407 22.73414 22.77979 22.81853 31.52503 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 N C C C C C C C C C C C C C H H H H H H H H H H H -0.489039 0.171940 0.191768 0.242289 0.217519 -0.575608 -0.395858 0.497956 -0.400011 -0.368672 -0.383912 -0.255208 -0.216743 -0.818463 0.301830 0.236517 0.231834 0.232840 0.230829 0.224485 0.221506 0.221554 0.220733 0.229529 0.230387 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 N C C C C C C C C C C C C C -0.187209 0.171940 0.191768 0.242289 0.217519 -0.339091 -0.164024 0.497956 -0.167172 -0.137843 -0.159427 -0.033703 0.004810 -0.137814 0.00000 2.72805420e-01 -6.71631905e-01 3.72681188e-03 2.54099507e+02 1.82797797e+00 1.44930474e+02 4.02171709e-02 -1.16310965e-02 6.20410230e+01 -0.0004 0.0007 0.0008 1.3594 6.0585 14.3485 39.6248 82.2015 143.9182 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.3944 82.1969 143.9165 181.1102 208.8800 301.0911 314.6365 340.3276 393.7787 431.3138 450.2565 494.7984 515.3699 542.9451 572.6921 573.1054 602.1434 653.4536 721.3326 735.5415 752.4494 761.9434 773.0918 819.4521 854.8568 855.6592 866.2396 930.0350 933.9061 952.4905 971.6100 988.1145 1001.8603 1017.0920 1044.8812 1108.4171 1137.9311 1162.5469 1168.1071 1218.2728 1232.6930 1254.2764 1290.8061 1321.0709 1338.9957 1382.8056 1395.3709 1413.5788 1448.0199 1461.1199 1468.1440 1473.1610 1486.6742 1506.3991 1583.8219 1590.0460 1624.6359 1643.9921 2973.7892 3051.3035 3080.8264 3120.0727 3124.4298 3126.3141 3132.4389 3145.4203 3146.6484 3163.5630 3612.3383 1.0420 4.0556 3.6642 3.9977 3.8969 4.5354 3.1704 4.1473 4.9411 2.8764 3.0507 1.1262 3.9351 6.3709 3.6351 6.2269 3.3632 6.5410 5.1318 2.4140 1.8177 5.8907 2.5692 1.4333 1.5156 5.1661 1.4420 2.6183 1.3968 1.3482 1.3065 5.8035 1.5878 2.0223 1.5418 1.8061 1.4162 1.7873 1.0995 1.8888 1.4460 2.5088 2.0384 2.6909 1.7572 3.9392 1.2538 3.4677 3.8834 3.2737 1.0461 1.1878 3.4688 2.9802 6.6490 6.4561 6.8133 7.7520 1.0370 1.0976 1.0987 1.0871 1.0850 1.0918 1.0891 1.0956 1.0965 1.1002 1.0801 0.0010 0.0161 0.0447 0.0773 0.1002 0.2423 0.1849 0.2830 0.4514 0.3153 0.3644 0.1625 0.6158 1.1065 0.7024 1.2050 0.7185 1.6456 1.5732 0.7695 0.6064 2.0149 0.9047 0.5671 0.6526 2.2285 0.6375 1.3344 0.7178 0.7206 0.7267 3.3385 0.9390 1.2326 0.9918 1.3074 1.0805 1.4232 0.8839 1.6517 1.2946 2.3254 2.0011 2.7670 1.8562 4.4379 1.4383 4.0826 4.7974 4.1178 1.3285 1.5188 4.5171 3.9846 9.8270 9.6170 10.5954 12.3442 5.4032 6.0207 6.1442 6.2351 6.2408 6.2872 6.2965 6.3862 6.3968 6.4875 8.3042 0.5421 1.8538 0.2183 0.5751 0.1022 1.3381 0.2465 0.9710 0.4545 12.5896 0.5504 106.8033 5.9797 2.0220 3.3894 0.9482 2.6122 1.0158 1.5187 47.0764 52.8097 0.6883 28.0901 37.3700 0.9287 0.2503 11.9092 1.3414 2.9236 0.5979 0.0003 3.6644 11.4199 5.5349 13.4715 6.9041 10.1206 5.3790 2.5658 6.9797 22.9110 33.8956 2.5287 6.8147 72.0932 8.8956 7.1139 13.9863 23.0318 42.5412 12.8096 19.0783 25.2050 0.6762 2.1642 1.1775 57.9354 20.7774 50.7321 22.2588 21.0955 11.0193 0.2395 21.6711 3.4557 10.0840 44.6408 34.7406 45.5651 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.51 -0.12 -0.47 -0.36 0.13 0.49 -0.33 0.00 0.00 0.15 0.00 0.00 0.17 0.00 0.00 0.11 0.00 0.00 0.15 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 0.14 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 -0.17 0.00 0.00 -0.19 0.00 0.00 -0.29 0.00 0.00 0.11 0.00 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