Gaussian 09 GINC-KIMIK2027 CBGUSER 000102776 EM64L-G09RevD.01 26-Jul-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 88.06360000000001 0 1 AuxInfo=1/0/N:6,5,3,7,4,2,1/CRV:2.3,4.3/rA:17OCCCC3CC3HHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1s5;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9361.inp" -scrdir="/scratch/" chk=000102776.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 000102776 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 4 7 3 5 6 8 4 9 10 11 12 7 13 14 15 16 17 1.4339 1.3703 1.5354 1.5027 1.5273 1.0978 1.525 1.0981 1.0958 1.0971 1.0951 1.3387 1.0859 1.0952 1.0957 1.0958 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 5 5 6 2 2 2 4 4 9 1 1 1 3 3 11 2 2 7 2 2 2 14 14 15 1 1 5 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 5 6 8 6 8 8 4 9 10 9 10 10 3 11 12 11 12 12 7 13 13 14 15 16 15 16 16 5 17 17 114.186 109.9213 110.542 109.0035 111.4787 107.6219 108.1807 110.0549 109.7988 110.301 108.8111 110.3601 107.4636 112.4575 108.6474 107.3591 111.011 109.835 107.3342 121.7546 118.8797 119.3622 110.6718 110.9423 111.5745 107.7305 107.9969 107.7716 125.9881 110.7561 123.2512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 5 5 5 6 6 6 8 8 8 3 3 6 6 8 8 3 3 3 5 5 5 8 8 8 2 2 2 9 9 9 10 10 10 2 2 13 13 1 1 1 1 1 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 5 5 5 5 4 4 4 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 3 11 12 5 17 4 9 10 4 9 10 4 9 10 7 13 7 13 7 13 14 15 16 14 15 16 14 15 16 1 11 12 1 11 12 1 11 12 1 17 1 17 43.5833 -79.7118 164.5064 -12.8219 167.9343 42.1185 -77.6336 164.1207 165.603 45.8509 -72.3948 -75.6163 164.6317 46.386 -13.6978 165.6153 -136.6327 42.6804 104.8911 -75.7958 57.8658 177.3983 -62.4188 -179.5548 -60.0223 60.1606 -61.4136 58.1189 178.3017 -59.3478 62.616 -178.8398 61.0023 -177.0339 -58.4896 178.685 -59.3512 59.1931 -2.4423 176.7121 178.2478 -2.5978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 102 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1935 LenP2D= 7391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.89D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00403 0.00559 0.01020 0.01480 0.02004 0.02669 0.03538 0.03884 0.04689 0.04989 0.05055 0.05561 0.05596 0.05741 0.06372 0.07992 0.08846 0.11411 0.12420 0.14692 0.15522 0.15991 0.16001 0.16025 0.16180 0.18352 0.20294 0.22126 0.26626 0.28379 0.29343 0.30039 0.33234 0.33911 0.33995 0.34098 0.34160 0.34171 0.34210 0.34421 0.34674 0.35418 0.36131 0.48408 0.56203 RFO step: Lambda=-1.59054605D-06. 1 2 3 0.00129878 0.00000126 0.00000000 0.00000127 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.80559 2.65549 2.93316 2.87945 2.92536 2.10215 2.90607 2.09264 2.09199 2.09651 2.08265 2.57154 2.07174 2.09091 2.09001 2.08990 2.06707 1.98842 1.89795 1.94482 1.89271 1.94287 1.90734 1.87721 1.93203 1.90549 1.93571 1.90363 1.90857 1.87734 1.95414 1.87948 1.82638 1.92799 1.96294 1.90859 2.14473 2.07475 2.06251 1.93785 1.93830 1.92916 1.88378 1.88986 1.88297 2.18582 1.92575 2.17159 0.71923 -1.40347 2.85015 -0.16235 2.98675 0.78482 -1.31094 2.90663 2.93275 0.83699 -1.22862 -1.28752 2.89991 0.83429 -0.25807 2.82998 -2.40717 0.68088 1.80506 -1.39008 1.01497 3.11110 -1.08273 3.13701 -1.05004 1.03931 -1.05724 1.03889 3.12825 -1.05723 1.03734 -3.10802 1.03965 3.13422 -1.01114 3.08824 -1.10037 1.03746 -0.07229 3.06077 3.12249 -0.02764 0.00036 -0.00051 -0.00007 -0.00006 -0.00023 -0.00010 -0.00014 -0.00004 -0.00014 -0.00017 -0.00009 -0.00014 -0.00013 -0.00011 -0.00011 -0.00009 -0.00003 -0.00010 -0.00005 0.00005 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00004 -0.00003 -0.00005 -0.00010 0.00000 0.00024 0.00001 -0.00011 0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00009 -0.00002 -0.00006 -0.00004 0.00016 -0.00009 -0.00007 0.00004 -0.00016 0.00002 -0.00004 -0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00005 0.00003 0.00000 0.00006 0.00003 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00005 0.00001 0.00001 0.00004 0.00002 0.00001 0.00001 0.00000 0.00100 0.00037 -0.00010 -0.00015 0.00002 -0.00010 -0.00030 -0.00008 -0.00001 -0.00019 -0.00008 -0.00019 -0.00001 -0.00008 -0.00006 -0.00007 -0.00007 -0.00032 -0.00012 0.00016 -0.00014 -0.00004 0.00010 0.00002 -0.00009 -0.00005 0.00010 0.00004 -0.00004 0.00004 -0.00004 -0.00047 -0.00021 0.00007 0.00026 0.00036 0.00008 0.00010 -0.00020 -0.00001 -0.00006 -0.00007 0.00006 0.00004 0.00004 0.00010 -0.00032 0.00022 -0.00052 -0.00026 -0.00036 0.00084 0.00095 0.00088 0.00091 0.00084 0.00086 0.00089 0.00081 0.00090 0.00093 0.00085 -0.00053 -0.00103 -0.00063 -0.00113 -0.00071 -0.00120 0.00017 0.00021 0.00017 0.00010 0.00014 0.00010 0.00022 0.00026 0.00022 -0.00038 -0.00095 -0.00026 -0.00047 -0.00104 -0.00035 -0.00042 -0.00100 -0.00030 -0.00025 -0.00037 0.00024 0.00011 0.00072 -0.00108 -0.00020 -0.00019 -0.00077 -0.00022 -0.00026 -0.00005 -0.00039 -0.00038 -0.00021 -0.00015 -0.00033 -0.00025 -0.00027 -0.00019 -0.00002 -0.00009 -0.00030 0.00036 -0.00040 0.00053 -0.00031 0.00009 0.00034 0.00016 -0.00056 0.00011 0.00059 -0.00066 -0.00014 -0.00021 -0.00089 0.00228 -0.00028 -0.00095 -0.00019 -0.00005 0.00032 0.00026 -0.00014 0.00062 -0.00024 -0.00032 -0.00022 0.00064 -0.00032 -0.00032 -0.00083 -0.00343 -0.00182 -0.00016 -0.00024 0.00073 0.00028 0.00133 0.00142 0.00098 0.00202 0.00150 0.00105 0.00210 -0.00141 0.00031 -0.00201 -0.00029 -0.00225 -0.00053 0.00052 0.00030 0.00034 0.00076 0.00054 0.00058 0.00074 0.00052 0.00056 0.00040 0.00159 0.00182 0.00087 0.00207 0.00229 0.00048 0.00167 0.00190 0.00136 0.00145 -0.00034 -0.00025 0.00172 -0.00071 -0.00030 -0.00034 -0.00076 -0.00032 -0.00056 -0.00014 -0.00040 -0.00057 -0.00030 -0.00034 -0.00034 -0.00033 -0.00033 -0.00026 -0.00009 -0.00041 -0.00042 0.00052 -0.00053 0.00049 -0.00021 0.00012 0.00024 0.00011 -0.00046 0.00015 0.00055 -0.00062 -0.00018 -0.00068 -0.00111 0.00234 -0.00002 -0.00060 -0.00011 0.00005 0.00011 0.00026 -0.00020 0.00054 -0.00018 -0.00028 -0.00018 0.00074 -0.00064 -0.00010 -0.00135 -0.00370 -0.00218 0.00069 0.00071 0.00160 0.00119 0.00216 0.00228 0.00187 0.00284 0.00240 0.00198 0.00296 -0.00194 -0.00072 -0.00264 -0.00141 -0.00295 -0.00173 0.00069 0.00051 0.00051 0.00086 0.00068 0.00068 0.00096 0.00078 0.00079 0.00002 0.00064 0.00156 0.00041 0.00102 0.00195 0.00006 0.00068 0.00160 0.00111 0.00108 -0.00010 -0.00013 2.80731 2.65478 2.93286 2.87911 2.92460 2.10183 2.90551 2.09251 2.09159 2.09595 2.08235 2.57120 2.07140 2.09058 2.08967 2.08964 2.06698 1.98801 1.89753 1.94535 1.89218 1.94336 1.90713 1.87732 1.93228 1.90560 1.93525 1.90379 1.90912 1.87671 1.95396 1.87879 1.82527 1.93033 1.96293 1.90799 2.14461 2.07481 2.06262 1.93810 1.93811 1.92970 1.88361 1.88958 1.88279 2.18655 1.92511 2.17150 0.71788 -1.40717 2.84797 -0.16167 2.98746 0.78643 -1.30975 2.90880 2.93503 0.83886 -1.22579 -1.28512 2.90189 0.83725 -0.26002 2.82926 -2.40981 0.67947 1.80211 -1.39180 1.01566 3.11161 -1.08222 3.13787 -1.04936 1.03999 -1.05627 1.03968 3.12903 -1.05720 1.03798 -3.10645 1.04006 3.13524 -1.00919 3.08831 -1.09969 1.03906 -0.07118 3.06185 3.12239 -0.02777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000506 0.000095 0.004699 0.001299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.030267e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 4 7 3 5 6 8 4 9 10 11 12 7 13 14 15 16 17 1.4847 1.4052 1.5522 1.5237 1.548 1.1124 1.5378 1.1074 1.107 1.1094 1.1021 1.3608 1.0963 1.1065 1.106 1.1059 1.0938 -DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 4 3 3 3 5 5 6 2 2 2 4 4 9 1 1 1 3 3 11 2 2 7 2 2 2 14 14 15 1 1 5 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 5 6 8 6 8 8 4 9 10 9 10 10 3 11 12 11 12 12 7 13 13 14 15 16 15 16 16 5 17 17 113.9279 108.7444 111.4301 108.4445 111.3185 109.2824 107.556 110.6974 109.1767 110.9079 109.0701 109.3528 107.5636 111.9638 107.686 104.6437 110.4655 112.4683 109.354 122.8839 118.8747 118.1729 111.0305 111.0566 110.533 107.9329 108.2809 107.8863 125.238 110.3373 124.4232 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 7 7 7 4 4 5 5 5 6 6 6 8 8 8 3 3 6 6 8 8 3 3 3 5 5 5 8 8 8 2 2 2 9 9 9 10 10 10 2 2 13 1 1 1 1 1 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 5 5 5 4 4 4 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 3 11 12 5 17 4 9 10 4 9 10 4 9 10 7 13 7 13 7 13 14 15 16 14 15 16 14 15 16 1 11 12 1 11 12 1 11 12 1 17 1 41.2087 -80.4129 163.3017 -9.3022 171.1279 44.9671 -75.1112 166.5378 168.0343 47.956 -70.395 -73.7693 166.1523 47.8014 -14.7865 162.1459 -137.9207 39.0116 103.4221 -79.6455 58.1537 178.2531 -62.0357 179.7377 -60.1629 59.5482 -60.5752 59.5242 179.2353 -60.5746 59.4354 -178.0762 59.5674 179.5775 -57.9341 176.9434 -63.0466 59.4418 -4.1419 175.3692 178.9054 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:6,5,3,7,4,2,1/CRV:2.3,4.3/rA:17OCCCC3CC3HHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1s5;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.940051 0.000000 2.460166 1.535433 0.000000 1.433873 2.507847 1.525048 0.000000 2.413629 1.502715 2.487580 2.766367 0.000000 4.234367 1.527338 2.517161 3.846754 2.504333 0.000000 1.370272 2.483486 2.764385 2.354483 1.338702 3.649862 0.000000 3.488528 1.097750 2.158775 2.868308 2.112344 2.141048 3.074398 0.000000 2.718583 2.169249 1.098120 2.147473 2.879549 2.650345 3.038891 3.056533 0.000000 3.399371 2.173905 1.095805 2.165505 3.426199 2.867536 3.806241 2.414289 1.768868 0.000000 2.065308 2.783526 2.174646 1.097068 3.067050 4.247890 2.771791 2.713602 3.069161 2.513953 0.000000 2.047468 3.461787 2.158302 1.095068 3.799707 4.651823 3.250319 3.840399 2.467389 2.494244 1.765959 0.000000 3.374278 2.239135 3.485926 3.844742 1.085947 2.761670 2.096913 2.660439 3.804788 4.357071 4.056816 4.882831 0.000000 4.897008 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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 1 O 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 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 1.13226 0.85945 0.94633 0.86960 1.19942 0.98682 1.27665 0.37702 0.12377 0.43475 1.17427 0.81418 0.72835 0.52639 0.87106 0.86600 0.90973 0.03060 0.01287 0.12721 1.17423 0.81425 0.72442 0.61466 0.86826 0.90100 0.91981 0.05292 0.17616 0.20186 1.17433 0.81419 0.74484 0.60119 0.89600 0.78640 0.93628 0.10567 0.10337 0.17253 1.17431 0.81426 0.74381 0.44564 0.90458 0.90786 0.82843 0.03895 0.13537 0.27842 1.17423 0.81431 0.72749 0.68429 0.88070 0.92442 0.91473 0.15375 0.22357 0.22130 1.17441 0.81417 0.76943 0.41839 0.92676 0.82450 0.82584 0.12022 0.04536 0.22529 0.51984 0.26260 0.51464 0.26167 0.51654 0.27201 0.51909 0.27574 0.52009 0.25759 0.51584 0.26234 0.51574 0.27226 0.51557 0.26835 0.51340 0.26324 0.52204 0.24749 1.3609 0.9041 0.6365 1.7535 -46.3578 -39.0312 -44.0439 -0.5276 -0.4447 0.5197 -3.2135 4.1132 -0.8996 -0.5276 -0.4447 0.5197 -4.3188 -6.4117 0.0632 -8.6966 -1.8072 2.9658 -3.4714 1.5302 -0.1382 -1.4100 -628.9252 -290.7564 -87.7199 1.3464 5.8201 4.7367 0.9900 3.1449 1.0786 -134.0061 -116.3104 -71.1787 0.3980 7.3904 -0.5881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:6,5,3,7,4,2,1/CRV:2.3,4.3/rA:17OCCCC3CC3HHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1s5;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.003046 0.000000 2.505393 1.552160 0.000000 1.484654 2.541921 1.537826 0.000000 2.456224 1.523737 2.500200 2.810372 0.000000 4.332372 1.548033 2.561524 3.909515 2.536390 0.000000 1.405223 2.534780 2.800585 2.423052 1.360798 3.716793 0.000000 3.543691 1.112407 2.176974 2.885367 2.163029 2.161648 3.143548 0.000000 2.749186 2.182819 1.107379 2.168869 2.861323 2.703636 3.035406 3.081245 0.000000 3.451151 2.204795 1.107032 2.172267 3.462971 2.908641 3.863467 2.450138 1.786526 0.000000 2.106138 2.788540 2.188331 1.109427 3.092863 4.275418 2.834565 2.692684 3.095836 2.538320 0.000000 2.060608 3.519849 2.207928 1.102091 3.842489 4.746992 3.294597 3.882964 2.527261 2.540901 1.804395 0.000000 3.420675 2.266505 3.504372 3.902446 1.096319 2.773615 2.112442 2.742363 3.776694 4.404475 4.106008 4.935143 0.000000 5.004095 2.202276 2.809040 4.282983 3.501246 1.106461 4.610669 2.513277 2.990249 2.720174 4.591743 4.989714 3.834568 0.000000 4.996706 2.202246 3.527995 4.729730 2.805199 1.105983 4.131945 2.506489 3.749400 3.893920 4.951471 5.661851 2.619608 1.789144 0.000000 4.385328 2.195552 2.832320 4.168653 2.792300 1.105929 3.772703 3.090912 2.523694 3.329288 4.771443 4.888576 2.990560 1.793043 1.788183 0.000000 2.059022 3.553764 3.872080 3.368142 2.175126 4.601324 1.093845 4.129340 3.986846 4.945334 3.732149 4.110574 2.497717 5.570428 4.879267 4.546379 0.000000 4.7188598 2.2648645 1.6632480 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1932 LenP2D= 7367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.16D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -309.257280667964 -309.301066394084 -0.043785726120 -309.398019558855 -0.096953164771 -309.401782187027 -0.003762628172 -309.413927831955 -0.012145644928 -309.414245429647 -0.000317597692 -309.414255681895 -0.000010252247 -309.414257594287 -0.000001912392 -309.414189543535 0.000068050752 -309.414189677428 -0.000000133893 -309.414189672688 0.000000004740 -309.414189683072 -0.000000010384 -309.414189684768 -0.000000001696 -309.414189684838 -0.000000000070 -309.414189684843 -0.000000000005 -309.414189684844 -0.000000000001 -309.414189685 16 3.082832818613e+02 -1.345262528335e+03 4.153350226471e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9353482. IVT= 43964 IEndB= 43964 NGot= 939524096 MDV= 931093573 LenX= 931093573 LenY= 931085032 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.35429661e-01 3.55705518e-01 2.50413042e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.022424338 0.001003592 -0.009343142 0.003932324 0.000791810 -0.001957669 -0.000151775 -0.002316818 0.002117970 0.004970888 0.024813684 0.003639422 0.012639382 -0.000170843 0.003935510 0.005396200 -0.000997050 0.001226480 -0.008043104 -0.019574242 -0.004489945 0.002877787 0.003739975 0.008498935 0.000855631 -0.000521949 -0.005794509 0.001239557 0.006326436 0.001995544 0.000885912 -0.000967062 0.008855329 -0.006231493 0.001481518 -0.003216349 0.002288983 -0.005796332 -0.000151022 0.004498678 0.006035720 0.000640015 0.004321618 -0.005019963 0.001988604 -0.001798117 -0.001203493 -0.005994830 -0.005258132 -0.007624983 -0.001950344 0.024813684 0.007042767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -309.418928078070 -309.419043621239 -0.000115543170 -309.419016021579 0.000027599660 -309.419068292849 -0.000052271270 -309.419070091900 -0.000001799051 -309.418996554889 0.000073537011 -309.418996658043 -0.000000103155 -309.418996661927 -0.000000003884 -309.418996681057 -0.000000019130 -309.418996686754 -0.000000005697 -309.418996686809 -0.000000000055 -309.418996686831 -0.000000000022 -309.418996687 12 3.078153793907e+02 -1.335107409225e+03 4.105904550006e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9352633. IVT= 43964 IEndB= 43964 NGot= 939524096 MDV= 931093573 LenX= 931093573 LenY= 931085032 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= 4095 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 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 -18.778872 -9.946721 -9.940275 -9.909789 -9.899360 -9.885902 -9.884756 -0.953406 -0.737534 -0.689931 -0.637189 -0.575246 -0.545408 -0.477255 -0.442588 -0.417300 -0.403289 -0.390408 -0.366153 -0.342264 -0.336713 -0.322586 -0.308102 -0.284200 -0.274363 -0.261212 -0.179267 -0.001192 0.061669 0.087735 0.102170 0.120954 0.135341 0.143342 0.147014 0.149711 0.153801 0.166580 0.186009 0.193631 0.207682 0.214227 0.221684 0.240201 0.264910 0.278404 0.295321 0.302221 0.315511 0.329952 0.340527 0.345699 0.379566 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0.84919 0.85398 0.89871 0.92279 0.95557 0.96149 1.03398 1.05610 1.08482 1.10342 1.10816 1.15009 1.16391 1.20891 1.23140 1.31753 1.41246 1.71771 22.38549 22.50725 22.57782 22.63099 22.65439 22.69252 41.52432 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 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 -18.77887 -9.94672 -9.94028 -9.90979 -9.89936 -9.88590 -9.88476 -0.95341 -0.73753 -0.68993 -0.63719 -0.57525 -0.54541 -0.47725 -0.44259 -0.41730 -0.40329 -0.39041 -0.36615 -0.34226 -0.33671 -0.32259 -0.30810 -0.28420 -0.27436 -0.26121 -0.17927 -0.00119 0.06167 0.08774 0.10217 0.12095 0.13534 0.14334 0.14701 0.14971 0.15380 0.16658 0.18601 0.19363 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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 1 O 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 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 1.13237 0.85936 0.95131 0.88977 1.17271 0.97028 1.27580 0.38234 0.15350 0.44858 1.17433 0.81420 0.72693 0.54826 0.86026 0.85538 0.90173 0.02870 0.01766 0.12971 1.17428 0.81427 0.72366 0.62649 0.85965 0.89453 0.91410 0.05374 0.17473 0.19772 1.17443 0.81417 0.74585 0.62213 0.88502 0.76367 0.92958 0.10606 0.10632 0.17039 1.17436 0.81430 0.74411 0.46451 0.89473 0.89864 0.82119 0.02917 0.12790 0.28321 1.17427 0.81433 0.72596 0.69672 0.87118 0.91824 0.90924 0.15322 0.22536 0.22022 1.17450 0.81419 0.76992 0.44977 0.91090 0.80929 0.81697 0.11416 0.04596 0.23332 0.51387 0.27684 0.51049 0.26883 0.51192 0.28159 0.51350 0.28285 0.51605 0.26355 0.51150 0.27681 0.51099 0.27911 0.51113 0.27426 0.50940 0.27104 0.51527 0.25722 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C H H H H H H H H H H -0.236022 -0.057165 -0.433159 -0.317626 -0.252106 -0.708758 -0.138967 0.209296 0.220680 0.206485 0.203649 0.220400 0.211693 0.209903 0.214618 0.219561 0.227519 0.00000 5.82230317e-01 3.64412903e-01 2.14563855e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4799 0.9262 0.5454 1.8290 -46.5479 -38.8319 -44.2226 -0.5715 -0.3082 0.8039 -3.3471 4.3689 -1.0218 -0.5715 -0.3082 0.8039 -2.1887 -6.7400 -0.4721 -9.0450 -1.7031 2.3627 -3.3168 1.6604 -0.8295 -1.5203 -651.4182 -297.2848 -88.5005 1.1887 7.1114 5.2805 0.7974 3.0785 0.0934 -137.0034 -120.4008 -73.1402 0.2521 7.6689 -0.4967 0 -309.4189967 9.811E-9 1.95E-4 -2.4884877,3.2481749,-0.7596872,-0.424869,-0.2291326,0.5976546 C01 [X(C6H10O1)] 0.5822303 0.3644129 0.2145639 @ -0.000009886 -0.000771773 -0.000096215 0.000293254 -0.000033217 -0.000079545 -0.000231877 -0.000021768 0.000025585 0.000578264 0.000368363 0.000337632 -0.000087554 -0.000135805 -0.000073614 -0.000195994 0.000031699 0.000112350 -0.000061413 0.000556593 0.000050568 -0.000066407 0.000002633 -0.000098848 0.000014986 0.000054892 0.000038487 0.000032697 -0.000145633 -0.000097435 -0.000223284 0.000044493 -0.000186310 0.000017424 -0.000081243 0.000038632 -0.000049416 0.000120011 0.000010628 -0.000021936 -0.000111466 -0.000042978 -0.000054447 0.000077524 -0.000048610 0.000069509 0.000013829 0.000075744 -0.000003921 0.000030867 0.000033929 88.06360000000001 AuxInfo=1/0/N:6,5,3,7,4,2,1/CRV:2.3,4.3/rA:17OCCCC3CC3HHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1s5;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000102776 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.06360000000001 0 1 AuxInfo=1/0/N:6,5,3,7,4,2,1/CRV:2.3,4.3/rA:17OCCCC3CC3HHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1s5;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9702.inp" -scrdir="/scratch/" chk=000102776-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 000102776 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 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 (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| 0.000791 0.000193 0.011477 0.003422 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.338443e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 307.2825507010 90 208 90 27 27 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:6,5,3,7,4,2,1/CRV:2.3,4.3/rA:17OCCCC3CC3HHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1s5;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.003047 0.000000 2.505393 1.552160 0.000000 1.484654 2.541921 1.537827 0.000000 2.456224 1.523738 2.500201 2.810373 0.000000 4.332372 1.548033 2.561524 3.909515 2.536390 0.000000 1.405224 2.534781 2.800586 2.423052 1.360799 3.716794 0.000000 3.543690 1.112407 2.176974 2.885367 2.163029 2.161648 3.143547 0.000000 2.749186 2.182820 1.107379 2.168869 2.861323 2.703636 3.035406 3.081245 0.000000 3.451150 2.204794 1.107032 2.172267 3.462971 2.908641 3.863467 2.450138 1.786526 0.000000 2.106137 2.788540 2.188331 1.109427 3.092863 4.275418 2.834565 2.692683 3.095836 2.538320 0.000000 2.060607 3.519850 2.207928 1.102091 3.842489 4.746992 3.294597 3.882963 2.527261 2.540901 1.804396 0.000000 3.420675 2.266505 3.504373 3.902446 1.096319 2.773616 2.112442 2.742363 3.776694 4.404475 4.106008 4.935143 0.000000 5.004095 2.202275 2.809039 4.282984 3.501246 1.106461 4.610669 2.513278 2.990250 2.720174 4.591743 4.989714 3.834568 0.000000 4.996706 2.202245 3.527995 4.729731 2.805198 1.105983 4.131945 2.506490 3.749400 3.893919 4.951470 5.661851 2.619608 1.789144 0.000000 4.385327 2.195552 2.832320 4.168653 2.792300 1.105929 3.772703 3.090912 2.523694 3.329287 4.771442 4.888576 2.990561 1.793043 1.788183 0.000000 2.059023 3.553764 3.872081 3.368142 2.175126 4.601324 1.093845 4.129339 3.986846 4.945334 3.732149 4.110574 2.497717 5.570429 4.879266 4.546379 0.000000 C6H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:6,5,3,7,4,2,1/CRV:2.3,4.3/rA:17OCCCC3CC3HHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1s5;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;; 4.7188581 2.2648642 1.6632476 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= 1953 NPrTT= 9768 LenC2= 1932 LenP2D= 7367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.16D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -309.274333275502 -309.312584800250 -0.038251524748 -309.400701815673 -0.088117015423 -309.403085781287 -0.002383965614 -309.418555730298 -0.015469949011 -309.419017702284 -0.000461971985 -309.419031306380 -0.000013604096 -309.419033931168 -0.000002624789 -309.418996892083 0.000037039086 -309.418996982284 -0.000000090201 -309.418996975785 0.000000006499 -309.418996987300 -0.000000011516 -309.418996988861 -0.000000001561 -309.418996988943 -0.000000000081 -309.418996988948 -0.000000000006 -309.418996988952 -0.000000000004 -309.418996989 16 3.078153887978e+02 -1.335107390431e+03 4.105904539430e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9352785. IVT= 44116 IEndB= 44116 NGot= 939524096 MDV= 931093421 LenX= 931093421 LenY= 931084880 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= 4095 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9349903. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.15D-15 1.85D-09 XBig12= 1.18D+02 8.41D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.15D-15 1.85D-09 XBig12= 5.36D+01 2.04D+00. 51 vectors produced by pass 2 Test12= 3.15D-15 1.85D-09 XBig12= 2.07D-01 7.01D-02. 51 vectors produced by pass 3 Test12= 3.15D-15 1.85D-09 XBig12= 4.83D-05 8.49D-04. 21 vectors produced by pass 4 Test12= 3.15D-15 1.85D-09 XBig12= 1.45D-09 4.20D-06. 2 vectors produced by pass 5 Test12= 3.15D-15 1.85D-09 XBig12= 4.21D-14 2.73D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 227 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.293 -1.652 66.013 -3.267 -0.893 48.492 137.730 -4.752 101.821 -15.333 -1.976 80.446 (Enter /mnt/data/applications/G09/g09/l716.exe) PT293S 2017-07-26T14:30:33.000+02:00 -18.77887 -9.94672 -9.94027 -9.90979 -9.89936 -9.88590 -9.88476 -0.95341 -0.73753 -0.68993 -0.63719 -0.57525 -0.54541 -0.47725 -0.44259 -0.41730 -0.40329 -0.39041 -0.36615 -0.34226 -0.33671 -0.32259 -0.30810 -0.28420 -0.27436 -0.26121 -0.17927 -0.00119 0.06167 0.08773 0.10217 0.12095 0.13534 0.14334 0.14701 0.14971 0.15380 0.16658 0.18601 0.19363 0.20768 0.21423 0.22168 0.24020 0.26491 0.27840 0.29532 0.30222 0.31551 0.32995 0.34052 0.34571 0.37956 0.40211 0.41053 0.41929 0.44754 0.45766 0.47442 0.49855 0.55167 0.57711 0.60055 0.69937 0.82690 0.84919 0.85399 0.89871 0.92279 0.95557 0.96149 1.03398 1.05610 1.08482 1.10342 1.10816 1.15009 1.16391 1.20890 1.23140 1.31753 1.41245 1.71770 22.38549 22.50726 22.57782 22.63099 22.65439 22.69252 41.52432 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C H H H H H H H H H H -0.236009 -0.057145 -0.433153 -0.317668 -0.252081 -0.708789 -0.138979 0.209295 0.220676 0.206487 0.203656 0.220404 0.211690 0.209911 0.214623 0.219563 0.227519 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O C C C C C C -0.236009 0.152150 -0.005990 0.106393 -0.040391 -0.064693 0.088540 0.00000 -5.70475073e-01 -3.81798050e-01 2.15813020e-01 7.72931712e+01 -1.65186887e+00 6.60129524e+01 -3.26662867e+00 -8.93152691e-01 4.84916731e+01 -11.8259 -0.0008 -0.0008 -0.0008 10.1403 21.0892 117.3789 229.4533 251.2294 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 117.3275 229.4416 251.2198 298.5970 344.9507 430.9737 503.3727 555.0521 727.6331 736.9392 791.7222 812.8728 899.3828 910.5650 953.9083 981.7291 998.8847 1048.8299 1069.8807 1114.4592 1150.2662 1209.4066 1229.4859 1237.0343 1294.0931 1303.8609 1336.5550 1348.1036 1375.8013 1390.1077 1452.0269 1466.8465 1473.8190 1477.8046 1642.0214 2937.0527 2971.0171 2978.2207 2989.6253 3051.9155 3067.9127 3073.2856 3087.2496 3130.4947 3176.9171 3.3328 1.1831 1.5371 2.4564 2.2539 5.0610 3.1054 2.8748 1.8184 1.7547 2.8690 2.7403 2.0864 1.2764 1.3432 2.2026 1.6284 3.0739 2.1980 2.2481 1.4738 1.6733 1.3283 1.2121 1.2920 1.3459 1.4875 1.3364 1.3801 1.2418 1.0902 1.0917 1.0477 1.0557 6.8520 1.0825 1.0352 1.0674 1.0594 1.1020 1.0996 1.1000 1.0994 1.0867 1.0996 0.0270 0.0367 0.0572 0.1290 0.1580 0.5538 0.4636 0.5218 0.5672 0.5615 1.0596 1.0668 0.9943 0.6236 0.7201 1.2507 0.9573 1.9922 1.4823 1.6451 1.1489 1.4420 1.1830 1.0928 1.2748 1.3482 1.5656 1.4310 1.5391 1.4139 1.3542 1.3840 1.3409 1.3583 10.8849 5.5019 5.3840 5.5782 5.5788 6.0473 6.0980 6.1214 6.1739 6.2748 6.5390 2.1325 0.5270 1.8969 3.2007 10.5838 2.4835 3.6481 3.9448 33.3134 15.4964 5.1072 21.0101 6.6100 0.5914 5.0056 9.0564 20.1439 32.7329 9.2844 6.0110 21.9945 21.6002 57.5785 0.1155 0.9985 5.1690 0.5656 3.7325 4.8980 9.2951 7.5555 7.2983 11.3545 7.3018 69.4394 27.1142 39.8148 51.8160 33.4511 36.4313 39.3979 49.8021 38.7326 6.3228 25.6594 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.08 0.01 0.23 0.02 0.02 -0.07 0.00 0.06 -0.15 -0.02 -0.04 -0.03 -0.02 0.03 -0.21 -0.09 -0.06 0.19 0.03 0.00 -0.02 0.22 0.03 -0.04 0.06 0.19 -0.15 -0.05 0.03 -0.28 -0.11 -0.23 -0.03 -0.02 0.00 -0.10 -0.05 0.03 -0.43 -0.04 -0.06 0.36 -0.02 -0.05 0.27 -0.32 -0.12 0.17 0.05 -0.02 -0.06 0.00 -0.02 -0.02 0.01 -0.02 -0.01 0.02 0.01 -0.04 -0.02 0.03 0.08 0.01 -0.02 0.00 -0.01 0.03 0.03 -0.01 -0.01 -0.05 0.03 -0.07 -0.02 0.10 0.07 -0.05 0.00 -0.01 -0.12 -0.13 0.16 0.10 0.03 -0.02 0.23 0.00 -0.02 0.00 0.16 -0.14 -0.42 -0.15 -0.30 0.42 -0.05 0.55 0.12 -0.02 -0.02 -0.10 0.01 0.01 0.06 0.00 0.06 0.04 -0.04 -0.01 0.11 0.03 -0.06 -0.11 -0.01 0.04 -0.05 0.02 -0.03 -0.04 0.00 0.01 0.01 -0.03 0.14 0.05 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