Gaussian 09 GINC-KIMIK2034 CBGUSER 000021189 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.96466999999996 1 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:7.4/rA:20IN4CCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8859.inp" -scrdir="/scratch/" chk=000021189.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 000021189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 127 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 14.0030740 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 5 2 0 0 0 0 0 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 2.1374 1.5219 1.5219 1.5219 1.5219 1.52 1.0968 1.0969 1.0941 1.0941 1.0941 1.0927 1.0951 1.094 1.0925 1.094 1.0949 1.0929 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 7 7 8 2 2 2 10 10 11 2 2 2 13 13 14 2 2 2 16 16 17 1 1 1 3 3 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 5 6 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 19 20 19 20 20 109.4765 109.4616 109.4834 109.4738 109.4626 109.4694 108.9793 107.6536 107.6386 112.0492 111.7464 108.5972 108.4028 108.7146 108.3756 110.3588 110.5519 110.3705 110.3388 107.8896 108.8267 108.3584 111.5589 109.7974 110.3809 108.8149 107.9131 111.4196 108.4221 109.8246 110.2923 106.2348 106.4116 112.5487 112.7717 108.1928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 8 8 8 9 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 19 20 1 19 20 1 19 20 -178.4235 59.8371 -57.059 -58.423 179.8376 62.9416 61.5763 -60.1631 -177.0591 60.189 -179.8225 -59.8359 -59.8041 60.1844 -179.8289 -179.7982 -59.8097 60.177 73.3346 -168.461 -49.378 -166.6632 -48.4588 70.6242 -46.6733 71.5312 -169.3859 -72.7087 49.8497 168.972 167.2827 -70.1589 48.9634 47.2859 169.8443 -71.0335 -179.1114 62.4462 -60.301 -60.0793 -178.5217 58.7311 62.0614 -56.381 -179.1282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 120 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 20 20 20 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= 2278 NPrTT= 10756 LenC2= 2273 LenP2D= 8439. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 97 RedAO= T EigKep= 6.30D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00231 0.00286 0.00361 0.00569 0.03764 0.03797 0.04650 0.04757 0.05216 0.05307 0.05679 0.05770 0.05773 0.05792 0.05819 0.05824 0.06011 0.08682 0.11646 0.12406 0.14573 0.14848 0.15762 0.15933 0.15991 0.16000 0.16000 0.16000 0.16000 0.16001 0.16016 0.16341 0.17075 0.21761 0.23760 0.28590 0.29941 0.30202 0.30717 0.32776 0.34045 0.34146 0.34241 0.34282 0.34310 0.34346 0.34351 0.34359 0.34370 0.34479 0.34529 0.34623 0.35021 RFO step: Lambda=-5.33631530D-07. 1 2 3 0.00233258 0.00000357 0.00000000 0.00000318 0.00000131 0.00000131 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 4.15994 2.95628 2.89316 2.88736 2.88733 2.89319 2.08576 2.08582 2.07979 2.08001 2.07971 2.07760 2.08014 2.08015 2.07753 2.08017 2.08014 2.07713 2.07717 1.87515 1.93320 1.93303 1.90341 1.90305 1.91515 2.00615 1.84756 1.84765 1.93245 1.93134 1.89289 1.90569 1.90456 1.90532 1.91600 1.91612 1.91602 1.91446 1.89927 1.90416 1.91002 1.91905 1.91675 1.91439 1.90354 1.89917 1.91915 1.91064 1.91680 1.87000 1.83222 1.83193 1.98797 1.98912 1.93694 -3.13262 1.01198 -0.99537 -1.05533 3.08927 1.08192 1.07381 -1.06478 -3.07213 1.05696 -3.13196 -1.03790 -1.03935 1.05491 -3.13421 -3.13031 -1.03605 1.05801 1.15850 -3.03566 -0.94456 -3.06453 -0.97550 1.11559 -0.98107 1.10796 -3.08413 -1.13117 0.97159 3.06232 3.09218 -1.08824 1.00249 1.00850 3.11126 -1.08119 3.14142 1.12331 -1.12336 -1.04951 -3.06762 0.96889 1.04989 -0.96822 3.06829 -0.00001 0.00011 -0.00020 0.00007 0.00008 -0.00016 0.00003 0.00001 0.00003 0.00001 0.00002 -0.00001 0.00006 -0.00001 -0.00003 0.00000 0.00005 0.00000 -0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00001 0.00003 -0.00006 0.00005 0.00001 -0.00001 -0.00001 0.00002 -0.00010 -0.00007 -0.00010 0.00008 0.00010 0.00008 -0.00006 0.00011 0.00004 -0.00004 0.00001 -0.00006 -0.00003 0.00006 0.00011 0.00000 -0.00007 -0.00007 0.00009 -0.00003 -0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00004 -0.00001 0.00001 0.00002 -0.00003 0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 -0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00098 -0.00023 -0.00007 0.00024 0.00028 0.00024 0.00003 0.00003 0.00003 0.00000 0.00002 -0.00001 0.00007 -0.00001 -0.00002 0.00000 0.00006 0.00012 0.00012 0.00011 -0.00018 -0.00007 0.00006 0.00009 -0.00001 0.00003 0.00018 0.00004 -0.00015 -0.00033 0.00028 -0.00011 -0.00007 -0.00009 0.00011 0.00005 0.00011 -0.00012 0.00004 -0.00007 -0.00005 0.00024 -0.00005 -0.00005 -0.00002 0.00001 0.00024 -0.00012 -0.00007 0.00049 0.00052 0.00058 -0.00037 -0.00031 -0.00069 0.00154 0.00158 0.00116 0.00158 0.00161 0.00120 0.00140 0.00144 0.00103 -0.00049 -0.00047 -0.00043 -0.00037 -0.00035 -0.00031 -0.00045 -0.00043 -0.00039 0.00006 -0.00004 -0.00012 0.00013 0.00002 -0.00006 0.00027 0.00016 0.00008 -0.00201 -0.00175 -0.00185 -0.00216 -0.00191 -0.00200 -0.00228 -0.00202 -0.00212 0.00013 -0.00061 0.00099 0.00028 -0.00046 0.00113 0.00032 -0.00043 0.00117 0.00091 0.00047 -0.00049 -0.00004 -0.00007 -0.00075 0.00003 0.00002 0.00003 0.00003 0.00003 -0.00004 0.00008 -0.00001 -0.00004 -0.00001 0.00007 -0.00016 -0.00014 -0.00009 -0.00015 -0.00018 -0.00003 0.00013 0.00032 -0.00045 0.00006 -0.00003 0.00001 0.00019 0.00024 -0.00041 -0.00033 -0.00045 0.00033 0.00050 0.00035 -0.00019 0.00048 0.00041 -0.00042 -0.00008 -0.00020 -0.00019 0.00047 0.00056 -0.00016 -0.00044 -0.00023 -0.00006 -0.00052 -0.00066 0.00034 0.00026 0.00044 0.00169 0.00191 0.00163 0.00151 0.00174 0.00145 0.00169 0.00192 0.00163 0.00227 0.00222 0.00218 0.00252 0.00247 0.00242 0.00207 0.00203 0.00198 0.00349 0.00316 0.00345 0.00328 0.00294 0.00323 0.00360 0.00327 0.00356 -0.00070 -0.00072 -0.00039 -0.00057 -0.00058 -0.00026 -0.00080 -0.00081 -0.00049 -0.00082 -0.00033 -0.00152 -0.00105 -0.00057 -0.00175 -0.00061 -0.00013 -0.00131 -0.00007 0.00024 -0.00057 0.00020 0.00022 -0.00051 0.00006 0.00005 0.00006 0.00003 0.00005 -0.00005 0.00016 -0.00002 -0.00006 -0.00002 0.00013 -0.00003 -0.00002 0.00002 -0.00032 -0.00025 0.00003 0.00022 0.00031 -0.00042 0.00024 0.00001 -0.00013 -0.00014 0.00052 -0.00052 -0.00040 -0.00054 0.00044 0.00055 0.00046 -0.00031 0.00052 0.00035 -0.00046 0.00016 -0.00025 -0.00024 0.00045 0.00057 0.00009 -0.00056 -0.00030 0.00043 0.00000 -0.00008 -0.00003 -0.00004 -0.00025 0.00323 0.00349 0.00279 0.00309 0.00335 0.00265 0.00309 0.00336 0.00265 0.00178 0.00176 0.00175 0.00214 0.00212 0.00211 0.00162 0.00160 0.00159 0.00355 0.00312 0.00333 0.00340 0.00297 0.00318 0.00387 0.00343 0.00365 -0.00272 -0.00247 -0.00224 -0.00273 -0.00249 -0.00226 -0.00308 -0.00284 -0.00261 -0.00069 -0.00095 -0.00053 -0.00077 -0.00103 -0.00061 -0.00030 -0.00056 -0.00014 4.15987 2.95652 2.89259 2.88756 2.88754 2.89267 2.08582 2.08586 2.07984 2.08004 2.07976 2.07755 2.08030 2.08013 2.07747 2.08016 2.08027 2.07709 2.07715 1.87517 1.93288 1.93279 1.90344 1.90327 1.91546 2.00572 1.84780 1.84766 1.93231 1.93120 1.89341 1.90516 1.90415 1.90478 1.91644 1.91667 1.91648 1.91415 1.89979 1.90450 1.90955 1.91921 1.91650 1.91415 1.90399 1.89974 1.91924 1.91009 1.91649 1.87043 1.83222 1.83185 1.98793 1.98908 1.93669 -3.12939 1.01547 -0.99258 -1.05224 3.09263 1.08457 1.07690 -1.06143 -3.06948 1.05874 -3.13021 -1.03615 -1.03721 1.05703 -3.13210 -3.12869 -1.03445 1.05960 1.16205 -3.03254 -0.94124 -3.06113 -0.97254 1.11877 -0.97720 1.11139 -3.08049 -1.13388 0.96912 3.06008 3.08945 -1.09073 1.00024 1.00542 3.10842 -1.08380 3.14074 1.12236 -1.12389 -1.05028 -3.06865 0.96828 1.04959 -0.96878 3.06815 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000048 0.009618 0.002333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.002616e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 2.2013 1.5644 1.531 1.5279 1.5279 1.531 1.1037 1.1038 1.1006 1.1007 1.1005 1.0994 1.1008 1.1008 1.0994 1.1008 1.1008 1.0992 1.0992 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 3 3 4 4 5 2 2 2 7 7 8 2 2 2 10 10 11 2 2 2 13 13 14 2 2 2 16 16 17 1 1 1 3 3 19 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 5 6 5 6 6 7 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 19 20 19 20 20 107.4383 110.7643 110.7547 109.0575 109.0368 109.7298 114.9437 105.8576 105.8625 110.721 110.6578 108.4547 109.1878 109.123 109.1668 109.7788 109.7855 109.78 109.6905 108.82 109.1001 109.4358 109.9534 109.8218 109.6865 109.0649 108.8144 109.9591 109.4718 109.8245 107.143 104.9783 104.962 113.9021 113.9682 110.9786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 2 8 8 8 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 9 7 8 9 7 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 19 20 1 19 20 1 19 -179.4858 57.9821 -57.0306 -60.4657 177.0023 61.9895 61.5245 -61.0075 -176.0202 60.5596 -179.4482 -59.4672 -59.5504 60.4418 -179.5772 -179.3535 -59.3613 60.6198 66.3772 -173.9303 -54.1194 -175.5848 -55.8923 63.9186 -56.2111 63.4814 -176.7077 -64.8112 55.6682 175.4582 177.1691 -62.3515 57.4385 57.7827 178.2622 -61.9478 179.9902 64.361 -64.3638 -60.1325 -175.7617 55.5135 60.1542 -55.4751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.96466999999996 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:7.4/rA:20IN4CCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.411021 0.000000 3.022053 1.521879 0.000000 5.500424 1.521935 2.485345 0.000000 4.881294 1.521913 2.485098 2.485332 0.000000 4.886761 1.521862 2.485390 2.485118 2.485203 0.000000 2.137449 2.476159 1.520045 3.823254 2.886546 2.920795 0.000000 3.188223 2.128718 1.096783 2.687534 3.424585 2.690368 2.182930 0.000000 3.203130 2.128611 1.096905 2.664191 2.713475 3.424183 2.179275 1.781426 0.000000 5.557020 2.136502 2.700895 1.094081 2.697655 3.428360 4.089865 3.032955 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0.00948 -0.00575 -0.01894 -0.01766 0.00712 0.01512 0.03089 0.05452 0.02664 0.01524 -0.02010 -0.01638 0.02070 0.03229 -0.05233 0.09157 -0.07684 0.05463 -0.14943 -0.02796 0.04588 -0.31059 -0.16787 -0.13472 0.35077 0.39657 0.28922 -0.57807 0.03833 -0.18403 -0.39757 0.19859 0.53382 0.21801 -0.09308 0.85449 -0.84666 0.44759 -1.04174 0.48120 0.72952 -0.13554 -1.26223 -0.43213 0.09593 0.07533 -0.72463 0.13525 0.85976 0.05035 0.55068 0.40683 0.05943 1.06164 -0.94884 0.04405 -0.03612 0.03113 -0.69902 -0.22255 0.69688 0.07457 0.74853 -0.87813 -0.22935 -0.07075 0.03078 -1.10543 0.54643 -0.92676 -0.73711 0.99498 -0.26563 -0.09968 0.04900 -1.05739 -1.47266 0.77137 1.92241 0.57849 0.42587 -0.18902 -0.08788 -0.08977 -0.00628 -0.02602 -0.14026 0.02366 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.03950 0.96482 0.71805 1.02234 1.08385 0.31082 0.74354 0.82738 0.01424 0.01645 0.02085 1.15945 0.83085 0.83263 0.75046 1.00473 0.99856 0.99654 0.18633 0.17127 0.16305 1.17439 0.81405 0.74055 0.61502 0.72015 0.90664 0.99507 -0.01201 0.07930 0.25289 1.17429 0.81420 0.74139 0.70334 0.85553 0.82929 0.99290 0.12700 0.10611 0.19770 1.17427 0.81422 0.73911 0.70901 0.98724 0.88875 0.80764 0.20993 0.14027 0.09329 1.17427 0.81422 0.73917 0.70730 0.98649 0.91597 0.78121 0.20640 0.15701 0.07610 1.17426 0.81429 0.70663 0.87208 0.79207 0.89250 0.97840 0.15813 0.18168 0.32159 0.51090 0.19333 0.51096 0.19362 0.50897 0.21801 0.50901 0.22128 0.50896 0.21808 0.51049 0.21576 0.50919 0.22080 0.50931 0.20950 0.51055 0.21873 0.50923 0.21087 0.50914 0.22091 0.51257 0.16365 0.51265 0.16656 -4.6354 -0.2406 -0.0010 4.6416 -44.2380 -51.1377 -51.9221 0.2649 -0.0042 0.0049 4.8613 -2.0385 -2.8228 0.2649 -0.0042 0.0049 -131.3276 -9.9575 0.0964 -51.1925 7.4079 -0.0913 -54.0529 -4.5164 -0.0736 0.0479 -1632.6267 -247.9136 -222.7768 19.0173 0.1183 -40.9315 0.5239 -0.5130 -0.2517 -344.4476 -359.6826 -73.9725 -0.2901 0.4548 -11.0834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.96466999999996 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:7.4/rA:20IN4CCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.524166 0.000000 3.029315 1.564397 0.000000 5.479382 1.530995 2.495354 0.000000 5.101413 1.527927 2.544941 2.491207 0.000000 5.106293 1.527907 2.544778 2.490871 2.499054 0.000000 2.201348 2.609882 1.531009 3.903658 3.095975 3.106111 0.000000 3.151934 2.146902 1.103735 2.649711 3.463368 2.737484 2.181284 0.000000 3.151237 2.146990 1.103766 2.641588 2.746096 3.462864 2.180508 1.791041 0.000000 5.484614 2.159351 2.712889 1.100575 2.713741 3.447642 4.152430 2.999037 2.386193 0.000000 6.486279 2.158606 3.461884 1.100696 2.720248 2.710814 4.744178 3.658955 3.657882 1.800735 0.000000 5.475525 2.159053 2.703096 1.100537 3.447705 2.721934 4.150473 2.384101 2.972062 1.800679 1.800717 0.000000 4.876938 2.162242 2.831051 3.450240 1.099421 2.704119 2.797435 3.811822 3.195356 3.739601 3.705517 4.290179 0.000000 6.179112 2.152064 3.492641 2.677131 1.100764 2.751416 4.127332 4.276679 3.708369 3.000193 2.438263 3.693230 1.796051 0.000000 5.045320 2.155678 2.721232 2.748652 1.100768 3.451993 3.349828 3.706131 2.463961 2.509074 3.116018 3.743283 1.801776 1.801424 0.000000 4.861415 2.162143 2.817436 3.450683 2.716672 1.099379 2.792199 3.163731 3.806111 4.290572 3.706491 3.739618 2.456097 3.091993 3.711264 0.000000 5.076005 2.155216 2.732813 2.734326 3.452238 1.100780 3.387141 2.465009 3.708868 3.737450 3.081901 2.501806 3.709491 3.754323 4.283874 1.801814 0.000000 6.180685 2.151976 3.493553 2.689292 2.738342 1.100765 4.128293 3.710592 4.277119 3.697510 2.440584 3.033059 3.052792 2.530159 3.751134 1.796417 1.801463 0.000000 2.702745 2.955913 2.217170 4.320481 2.864958 3.581328 1.099168 3.121990 2.548894 4.444604 5.053388 4.799166 2.317107 3.911013 2.990573 3.135765 4.125016 4.459481 0.000000 2.702515 2.956911 2.217989 4.327054 3.566070 2.877703 1.099191 2.551086 3.122016 4.807010 5.055690 4.456651 3.120430 4.460073 4.086653 2.302994 3.042091 3.913628 1.811492 0.000000 4.0163819 0.4703116 0.4659521 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 97 97 97 97 97 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2278 NPrTT= 10756 LenC2= 2271 LenP2D= 8405. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 97 RedAO= T EigKep= 6.98D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 97 97 97 97 97 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -263.773002595868 -263.798258413552 -0.025255817683 -263.890286777611 -0.092028364059 -263.893016659023 -0.002729881412 -263.894319013727 -0.001302354704 -263.894343736040 -0.000024722313 -263.894352153981 -0.000008417941 -263.894352388975 -0.000000234994 -263.894352390126 -0.000000001150 -263.894352390357 -0.000000000231 -263.894352390384 -0.000000000028 -263.894352390 11 2.548315053310e+02 -1.239590314635e+03 3.990261180887e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12288301. IVT= 47981 IEndB= 47981 NGot= 939524096 MDV= 928178235 LenX= 928178235 LenY= 928168385 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= 4753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.82370753e+00 -9.46760335e-02 -4.12705478e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014379027 0.006498821 0.000067373 -0.007164893 -0.004790137 0.000165844 0.006613476 -0.002415408 -0.000243716 0.002925267 -0.001908745 0.000291907 -0.009583225 0.000349919 0.000283834 -0.009034771 0.000403011 -0.000267703 0.000081151 -0.003938443 -0.000497035 0.001316259 0.002213707 0.003499252 0.001235925 0.002123739 -0.003585963 -0.000595031 0.003462516 -0.003043147 -0.004279150 -0.000075000 -0.000001335 -0.000655868 0.003799002 0.002651926 0.002434965 -0.001904134 -0.001166926 -0.004040328 -0.001154519 -0.001712674 0.001501893 0.000334309 -0.004111102 0.002514832 -0.001962547 0.001288380 0.001400275 0.000866764 0.004032485 -0.004063781 -0.001150379 0.001822443 0.002591161 -0.000360994 -0.004469349 0.002422815 -0.000391484 0.004995506 0.014379027 0.003730551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -263.900662971528 -263.900783113159 -0.000120141631 -263.900782956992 0.000000156167 -263.900783446281 -0.000000489289 -263.900783501883 -0.000000055602 -263.900783502591 -0.000000000708 -263.900783502661 -0.000000000070 -263.900783502668 -0.000000000007 -263.900783503 8 2.545283997316e+02 -1.228453996499e+03 3.937443735561e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12287383. IVT= 47981 IEndB= 47981 NGot= 939524096 MDV= 928178235 LenX= 928178235 LenY= 928168385 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= 4753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -14.303655 -10.129549 -10.116404 -10.116360 -10.116341 -10.099459 -1.101563 -0.891008 -0.851903 -0.851813 -0.799644 -0.742269 -0.711013 -0.646933 -0.644869 -0.631184 -0.592600 -0.565784 -0.549224 -0.535245 -0.530818 -0.530154 -0.530082 -0.519618 -0.500216 -0.462791 -0.358386 -0.354676 -0.216525 -0.145183 -0.104600 -0.099531 -0.098693 -0.096140 -0.081625 -0.079308 -0.060812 -0.034963 -0.030053 -0.028187 -0.020395 -0.017411 -0.010231 -0.004935 0.003001 0.010536 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1.659169 1.165978 1.008723 1.829620 1.304640 1.614545 2.083116 2.286597 2.156487 2.311533 2.215559 1.962902 1.187074 1.652130 2.704912 3.045683 3.069425 2.796019 2.708225 2.706041 2.719992 2.503505 2.642463 2.574860 2.569433 2.601367 2.658328 2.584935 2.547551 2.635924 2.734809 4.317854 2.760908 57.385725 57.397850 57.397694 57.397678 57.379949 80.068410 2.545283997316D+02 PT436.800S 2017-04-26T13:15:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I N C C C C C H H H H H H H H H H H H H 0.238161 -0.093849 -0.286036 -0.541760 -0.563720 -0.558138 -0.891619 0.295772 0.295413 0.273022 0.269712 0.272961 0.273748 0.270008 0.281198 0.270717 0.279900 0.269943 0.323777 0.320789 1.00000 -10.09946 -1.10156 -0.89101 -0.85190 -0.85181 -0.79964 -0.74227 -0.71101 -0.64693 -0.64487 -0.63118 -0.59260 -0.56578 -0.54922 -0.53525 -0.53082 -0.53015 -0.53008 -0.51962 -0.50022 -0.46279 -0.35839 -0.35468 -0.21652 -0.14518 -0.10460 -0.09953 -0.09869 -0.09614 -0.08163 -0.07931 -0.06081 -0.03496 -0.03005 -0.02819 -0.02040 -0.01741 -0.01023 -0.00494 0.00300 0.01054 0.03016 0.04056 0.05280 0.06626 0.08853 0.09739 0.11622 0.12955 0.13125 0.13749 0.15089 0.16812 0.18865 0.19008 0.20514 0.21503 0.27483 0.28753 0.29594 0.45449 0.48422 0.51520 0.53200 0.61043 0.64900 0.66868 0.73154 0.75109 0.75525 0.79824 0.82984 0.86639 0.87100 0.88756 0.89918 0.95494 0.95670 0.99456 1.00923 1.02955 1.07697 1.11010 1.14974 1.33514 12.35175 22.28313 22.36928 22.39631 22.39785 22.44186 31.26010 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 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 -14.30365 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0.22511 0.50736 0.17921 0.50729 0.18011 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I N C C C C C H H H H H H H H H H H H H 0.222565 -0.118178 -0.258395 -0.540212 -0.548197 -0.546435 -0.848705 0.285938 0.286047 0.272011 0.269412 0.271796 0.271725 0.268850 0.273329 0.271012 0.272614 0.268797 0.313430 0.312597 1.00000 -1.77389750e+00 -1.34668042e-01 2.07285048e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5088 -0.3423 0.0053 4.5218 -43.3363 -50.9449 -51.8736 0.6436 -0.0277 -0.0306 5.3820 -2.2267 -3.1553 0.6436 -0.0277 -0.0306 -135.6547 -21.6757 1.7793 -50.3276 4.9586 -0.0364 -55.3994 -9.2903 0.3495 -0.2256 -1721.7471 -275.8927 -225.0816 -13.8071 2.0553 -93.0615 1.8279 5.2513 0.6260 -348.4640 -372.8719 -78.5833 -1.0989 1.9558 -30.0582 0 -263.9007835 9.575E-9 6.081E-5 4.0013797,-1.6554724,-2.3459074,0.4784693,-0.0205671,-0.0227838 C01 [X(C5H13I1N1)] -1.518091 -0.1164272 0.0063698 @ 0.000006930 -0.000039486 -0.000002299 -0.000181419 0.000093055 0.000006455 0.000140713 0.000000976 0.000020543 -0.000022499 0.000001478 -0.000022988 0.000120980 0.000092702 -0.000058579 0.000106314 0.000107557 0.000029267 -0.000090240 0.000181649 -0.000039109 0.000037381 -0.000034551 0.000054365 0.000010018 -0.000030162 -0.000034820 0.000062925 -0.000052700 -0.000052544 0.000012478 -0.000067236 0.000007565 0.000069816 -0.000041614 0.000041244 -0.000042550 -0.000007712 0.000045803 -0.000052730 -0.000055303 -0.000060252 -0.000027550 -0.000023713 -0.000012675 -0.000067584 -0.000011774 -0.000027091 -0.000028724 -0.000024991 0.000028092 -0.000038269 -0.000051061 0.000074122 -0.000021197 -0.000027248 0.000018191 0.000005206 -0.000009868 -0.000015286 200.96466999999996 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:7.4/rA:20IN4CCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000021189 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H13IN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.96466999999996 1 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:7.4/rA:20IN4CCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9306.inp" -scrdir="/scratch/" chk=000021189-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 000021189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 127 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 14.0030740 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 5 2 0 0 0 0 0 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 (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| 0.000253 0.000073 0.039341 0.016209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.946490e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 316.2804364832 97 215 97 28 28 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.96466999999996 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:7.4/rA:20IN4CCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.524166 0.000000 3.029316 1.564396 0.000000 5.479382 1.530995 2.495353 0.000000 5.101413 1.527927 2.544941 2.491207 0.000000 5.106294 1.527908 2.544779 2.490871 2.499054 0.000000 2.201348 2.609882 1.531009 3.903657 3.095974 3.106111 0.000000 3.151934 2.146902 1.103736 2.649711 3.463368 2.737485 2.181285 0.000000 3.151237 2.146989 1.103766 2.641587 2.746095 3.462864 2.180508 1.791041 0.000000 5.484614 2.159350 2.712888 1.100575 2.713741 3.447642 4.152430 2.999036 2.386193 0.000000 6.486279 2.158606 3.461884 1.100696 2.720248 2.710814 4.744177 3.658954 3.657881 1.800734 0.000000 5.475524 2.159053 2.703095 1.100537 3.447705 2.721935 4.150472 2.384101 2.972061 1.800679 1.800717 0.000000 4.876938 2.162242 2.831051 3.450240 1.099421 2.704119 2.797435 3.811821 3.195355 3.739601 3.705517 4.290178 0.000000 6.179112 2.152065 3.492641 2.677132 1.100764 2.751417 4.127332 4.276679 3.708369 3.000193 2.438263 3.693230 1.796051 0.000000 5.045320 2.155678 2.721231 2.748652 1.100768 3.451994 3.349827 3.706131 2.463961 2.509074 3.116017 3.743283 1.801777 1.801424 0.000000 4.861415 2.162143 2.817436 3.450683 2.716672 1.099379 2.792198 3.163731 3.806110 4.290571 3.706491 3.739618 2.456096 3.091993 3.711263 0.000000 5.076005 2.155216 2.732812 2.734326 3.452238 1.100780 3.387141 2.465009 3.708867 3.737449 3.081901 2.501806 3.709491 3.754323 4.283873 1.801814 0.000000 6.180685 2.151976 3.493553 2.689293 2.738343 1.100765 4.128292 3.710592 4.277119 3.697510 2.440584 3.033059 3.052792 2.530160 3.751134 1.796417 1.801463 0.000000 2.702745 2.955913 2.217170 4.320482 2.864958 3.581329 1.099167 3.121990 2.548894 4.444604 5.053388 4.799165 2.317107 3.911013 2.990573 3.135765 4.125016 4.459482 0.000000 2.702515 2.956911 2.217989 4.327054 3.566070 2.877704 1.099191 2.551087 3.122016 4.807010 5.055690 4.456651 3.120429 4.460073 4.086654 2.302994 3.042092 3.913628 1.811492 0.000000 C5H13IN(1+) 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 0 200.96466999999996 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2,3)/CRV:7.4/rA:20IN4CCCCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s1s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 4.0163808 0.4703116 0.4659521 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= 2278 NPrTT= 10756 LenC2= 2271 LenP2D= 8405. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 97 RedAO= T EigKep= 6.98D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 97 97 97 97 97 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -263.781945732791 -263.802910933520 -0.020965200730 -263.896031617643 -0.093120684123 -263.899217845766 -0.003186228122 -263.900679986167 -0.001462140401 -263.900706347963 -0.000026361796 -263.900709496397 -0.000003148435 -263.900709974896 -0.000000478499 -263.900709976377 -0.000000001481 -263.900709976570 -0.000000000193 -263.900709976597 -0.000000000027 -263.900709977 11 2.545287428524e+02 -1.228454344840e+03 3.937444555278e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12287547. IVT= 48145 IEndB= 48145 NGot= 939524096 MDV= 928178071 LenX= 928178071 LenY= 928168221 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= 4753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523795 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12287009. 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= 4753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 3.07D-15 1.59D-09 XBig12= 1.34D+02 8.64D+00. AX will form 63 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.07D-15 1.59D-09 XBig12= 1.31D+01 7.58D-01. 60 vectors produced by pass 2 Test12= 3.07D-15 1.59D-09 XBig12= 1.02D-02 1.33D-02. 60 vectors produced by pass 3 Test12= 3.07D-15 1.59D-09 XBig12= 1.13D-06 1.88D-04. 16 vectors produced by pass 4 Test12= 3.07D-15 1.59D-09 XBig12= 1.02D-10 1.54D-06. 3 vectors produced by pass 5 Test12= 3.07D-15 1.59D-09 XBig12= 6.47D-15 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 262 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.457 6.898 63.001 0.003 -0.003 57.393 176.640 21.766 100.340 -0.014 -0.014 89.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT441.200S 2017-04-26T13:17:12.000+02:00 -14.30364 -10.12953 -10.11641 -10.11635 -10.11634 -10.09945 -1.10156 -0.89100 -0.85190 -0.85181 -0.79965 -0.74227 -0.71101 -0.64692 -0.64486 -0.63119 -0.59259 -0.56579 -0.54922 -0.53525 -0.53082 -0.53016 -0.53009 -0.51961 -0.50022 -0.46279 -0.35838 -0.35467 -0.21651 -0.14518 -0.10460 -0.09953 -0.09870 -0.09614 -0.08161 -0.07931 -0.06081 -0.03496 -0.03005 -0.02819 -0.02039 -0.01740 -0.01022 -0.00494 0.00300 0.01054 0.03016 0.04056 0.05280 0.06626 0.08853 0.09739 0.11621 0.12955 0.13126 0.13750 0.15089 0.16812 0.18865 0.19009 0.20514 0.21503 0.27485 0.28757 0.29596 0.45452 0.48428 0.51521 0.53201 0.61049 0.64900 0.66871 0.73155 0.75108 0.75528 0.79825 0.82986 0.86638 0.87101 0.88756 0.89918 0.95493 0.95670 0.99456 1.00923 1.02955 1.07697 1.11011 1.14975 1.33514 12.35176 22.28314 22.36929 22.39630 22.39785 22.44188 31.26011 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 I N C C C C C H H H H H H H H H H H H H 0.222557 -0.118087 -0.258115 -0.540303 -0.548234 -0.546467 -0.848793 0.285878 0.285971 0.272019 0.269427 0.271827 0.271720 0.268854 0.273314 0.271002 0.272615 0.268811 0.313416 0.312587 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 I N C C C C C 0.222557 -0.118087 0.313733 0.272970 0.265655 0.265961 -0.222789 1.00000 -4.61244904e+00 -4.52806335e-02 -7.08747997e-04 1.13457110e+02 6.89836220e+00 6.30007928e+01 2.85329170e-03 -2.55142374e-03 5.73925038e+01 -32.6790 -11.9409 -0.0002 -0.0002 0.0004 6.4352 53.4127 85.8859 131.8285 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.3596 85.8009 131.8231 183.3820 192.2747 265.8095 268.7365 339.5942 340.7912 430.7022 433.0419 465.2224 614.0958 720.3782 761.6354 840.4114 913.6574 937.5127 972.4681 1043.5740 1055.0559 1087.4313 1110.1240 1161.7495 1199.6535 1226.7267 1242.5864 1243.5124 1321.7584 1364.1378 1422.9884 1423.4544 1447.5791 1451.5477 1455.0910 1464.1283 1465.0839 1469.0632 1486.9537 1487.7383 1498.8736 3026.1916 3027.0980 3029.3857 3033.2655 3067.5810 3103.5702 3141.8045 3143.3892 3145.2447 3148.4673 3150.6626 3153.9342 3156.5837 2.2487 2.1727 3.8356 4.8420 1.1116 1.0535 1.0326 2.2582 2.6880 2.6866 2.3094 2.7496 4.6420 4.1676 1.1392 3.4410 2.3286 2.7234 1.3761 1.1970 2.8331 1.1867 1.5063 1.2824 1.2603 1.6319 1.6768 1.8219 1.2139 1.2562 1.1425 1.1426 1.0924 1.1135 1.0454 1.0942 1.0419 1.0780 1.0515 1.0517 1.0550 1.0325 1.0320 1.0403 1.0521 1.0556 1.1087 1.1056 1.1059 1.1056 1.1053 1.1061 1.1050 1.1102 0.0035 0.0094 0.0393 0.0959 0.0242 0.0439 0.0439 0.1534 0.1839 0.2936 0.2552 0.3506 1.0314 1.2743 0.3894 1.4319 1.1453 1.4103 0.7667 0.7680 1.8581 0.8268 1.0937 1.0198 1.0687 1.4469 1.5254 1.6599 1.2495 1.3773 1.3630 1.3641 1.3487 1.3823 1.3041 1.3820 1.3176 1.3707 1.3699 1.3715 1.3965 5.5709 5.5718 5.6252 5.7032 5.8523 6.2921 6.4300 6.4382 6.4439 6.4556 6.4694 6.4760 6.5176 0.1048 0.2542 3.1330 4.3055 0.0274 0.0468 0.3630 0.1730 0.1207 1.0978 0.1880 0.2111 7.1066 0.2641 15.8743 67.6721 4.8989 20.3172 13.3011 0.0133 12.5576 0.9044 5.8951 0.4212 7.4346 3.1237 1.1009 0.4010 1.3696 1.2950 19.0282 19.7408 5.4870 5.7074 0.5638 4.9872 0.2229 5.1646 54.9521 44.7041 91.4038 1.7422 2.6675 1.6445 5.5898 8.1611 0.6490 0.2403 0.6977 0.2595 7.3374 3.9070 6.6444 0.9849 53 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.02 -0.06 0.06 0.02 0.06 0.06 0.00 0.00 -0.30 0.05 -0.16 0.09 -0.05 0.17 0.09 -0.11 -0.10 -0.12 0.00 0.00 0.13 0.10 0.09 -0.12 -0.09 -0.09 0.14 -0.03 0.01 0.05 0.04 -0.14 0.03 0.10 0.10 0.14 -0.05 0.14 0.03 0.04 -0.03 0.04 0.03 0.26 -0.48 -0.03 -0.26 -0.48 0.00 0.00 0.02 0.00 0.00 -0.04 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