Gaussian 09 GINC-KIMIK2065 CBGUSER 000292101 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 140.0951 0 1 AuxInfo=1/0/N:11,10,8,4,6,9,3,7,5,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3/rA:21OOC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s3;s2s5;s6;s7s8;s4;s10;s4;s4;s6;s8;s9;s10;s1;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18527.inp" -scrdir="/scratch/" chk=000292101.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 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 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 1 1 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 10 10 11 11 5 18 7 19 4 5 6 10 12 13 7 8 14 9 9 15 16 11 17 20 21 1.3822 0.9926 1.3694 1.0008 1.5027 1.4006 1.4065 1.5026 1.1128 1.1144 1.4186 1.3956 1.0883 1.3965 1.3994 1.0899 1.088 1.3312 1.093 1.0815 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 4 4 5 3 3 3 10 10 12 1 1 3 3 3 8 2 2 5 6 6 9 7 7 8 4 4 11 10 10 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 19 5 6 6 10 12 13 12 13 13 3 7 7 8 14 14 5 9 9 9 15 15 8 16 16 11 17 17 20 21 21 111.3204 110.6582 121.1455 120.8491 118.0 111.9501 109.4822 110.5727 111.8501 108.4174 104.3005 125.5334 113.639 120.8173 121.0691 119.3868 119.544 121.8423 117.6962 120.4614 121.0939 119.7257 119.1804 118.5555 119.6915 121.7528 123.5272 114.4556 122.0164 123.0284 124.3276 112.6347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 12 12 13 13 1 1 3 3 3 3 14 14 2 2 5 5 6 6 15 15 4 4 17 17 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 5 5 7 7 4 4 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 3 7 5 9 10 12 13 10 12 13 1 7 1 7 8 14 8 14 11 17 11 17 11 17 2 9 2 9 9 15 9 15 8 16 8 16 7 16 7 16 20 21 20 21 16.1893 -164.9774 0.8226 -179.2863 -66.3089 58.3167 172.6873 114.5544 -120.8201 -6.4495 0.171 -178.5845 179.3317 0.5762 178.6216 -1.2544 -0.5417 179.5824 132.5672 -47.7746 9.2677 -171.074 -105.1898 74.4685 0.785 -179.1032 179.6795 -0.2087 0.1347 -179.841 -179.9896 0.0348 179.8988 0.0453 -0.2085 179.938 0.2459 -179.9037 -179.7783 0.072 178.9893 0.1885 -0.6437 -179.4446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3572 LenP2D= 12787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.10D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00483 0.00799 0.01519 0.01693 0.01914 0.01979 0.02027 0.02041 0.02075 0.02097 0.02114 0.02128 0.02160 0.02805 0.03005 0.03022 0.05423 0.06459 0.10130 0.13619 0.14757 0.15944 0.16000 0.16000 0.16000 0.16011 0.16063 0.16661 0.22050 0.22102 0.22751 0.23486 0.24665 0.24824 0.25058 0.28047 0.31917 0.32124 0.32290 0.33729 0.34451 0.34849 0.35028 0.35032 0.35906 0.36393 0.40415 0.42240 0.44623 0.45077 0.46087 0.47356 0.47450 0.49500 0.49689 0.50649 0.60129 RFO step: Lambda=-6.60553183D-06. 1 2 3 0.00308740 0.00000514 0.00000000 0.00000364 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.67844 1.88386 2.64435 1.88134 2.88648 2.67460 2.68014 2.87742 2.09482 2.09192 2.68220 2.67114 2.07144 2.65954 2.67092 2.06900 2.06714 2.57190 2.08019 2.06967 2.07500 1.93808 1.88323 2.10117 2.12563 2.05617 1.97975 1.92691 1.89139 1.90133 1.89534 1.86542 2.17476 1.98798 2.11992 2.11053 2.07751 2.09511 2.08541 2.10246 2.09532 2.10577 2.09261 2.08481 2.07850 2.07736 2.12732 2.18170 2.01805 2.08344 2.11940 2.12005 2.04331 0.38942 -2.78654 0.00683 -3.13529 -0.93001 1.20956 -3.03611 2.23469 -1.90892 0.12860 0.00512 -3.09963 3.12451 0.01976 3.10210 -0.02989 -0.01696 3.13424 2.19753 -0.94575 0.04387 -3.09941 -1.98179 1.15811 0.02135 -3.11971 3.12978 -0.01128 0.00578 -3.13633 3.13767 -0.00444 -3.14159 0.00250 -0.00053 -3.13962 0.00321 -3.14096 -3.13787 0.00115 3.12028 0.01082 -0.01957 -3.12902 -0.00069 -0.00027 -0.00076 -0.00030 0.00025 -0.00008 0.00048 -0.00008 0.00005 0.00007 0.00028 -0.00013 0.00003 0.00008 0.00035 0.00004 -0.00006 -0.00006 -0.00008 0.00014 -0.00002 0.00000 0.00001 0.00058 -0.00056 -0.00002 0.00032 -0.00005 -0.00016 0.00003 -0.00006 -0.00011 0.00033 -0.00023 -0.00010 0.00009 -0.00001 -0.00008 0.00008 -0.00022 0.00015 -0.00004 -0.00002 0.00006 -0.00008 0.00003 0.00005 0.00025 -0.00035 0.00010 0.00018 0.00021 -0.00040 -0.00013 -0.00018 -0.00003 0.00002 -0.00013 0.00010 -0.00015 -0.00011 0.00012 -0.00013 -0.00004 0.00002 -0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00007 0.00007 -0.00011 -0.00011 0.00003 0.00003 0.00011 0.00006 0.00007 0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00008 -0.00005 -0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00004 0.00001 0.00004 0.00001 0.00004 -0.00016 -0.00026 -0.00008 -0.00030 0.00012 0.00021 0.00006 0.00036 0.00006 -0.00009 -0.00001 0.00018 0.00008 0.00008 0.00018 0.00004 0.00008 0.00006 0.00008 0.00021 0.00028 -0.00001 -0.00017 -0.00051 0.00039 0.00011 -0.00013 0.00011 0.00019 -0.00040 0.00048 -0.00026 -0.00010 0.00004 0.00005 -0.00015 -0.00005 0.00019 0.00003 0.00011 -0.00014 -0.00002 0.00004 -0.00002 0.00014 -0.00023 0.00008 -0.00001 -0.00003 0.00004 0.00023 0.00005 -0.00028 -0.00042 -0.00053 0.00053 0.00108 -0.00273 -0.00326 -0.00339 -0.00254 -0.00307 -0.00320 0.00051 0.00062 0.00032 0.00044 -0.00029 0.00004 -0.00010 0.00023 0.00256 0.00292 0.00279 0.00315 0.00306 0.00342 0.00026 -0.00028 0.00016 -0.00039 -0.00030 -0.00006 -0.00063 -0.00039 -0.00056 -0.00031 -0.00002 0.00023 0.00035 0.00009 0.00011 -0.00014 0.00024 0.00029 -0.00014 -0.00008 -0.00146 -0.00046 -0.00159 -0.00019 0.00008 -0.00084 0.00080 -0.00094 0.00013 0.00042 0.00067 -0.00063 -0.00011 0.00005 0.00042 0.00003 -0.00033 -0.00052 -0.00043 -0.00003 -0.00051 0.00014 0.00080 0.00206 -0.00202 -0.00004 0.00121 0.00024 -0.00093 0.00157 -0.00012 -0.00221 0.00096 -0.00049 -0.00045 0.00043 0.00018 -0.00061 0.00061 -0.00125 0.00065 -0.00011 -0.00022 0.00034 -0.00048 0.00039 0.00008 0.00078 -0.00194 0.00116 0.00100 0.00155 -0.00257 -0.00576 -0.00515 -0.00239 -0.00039 -0.00003 0.00307 0.00001 -0.00015 0.00294 -0.00012 0.00067 0.00002 0.00076 0.00011 -0.00019 -0.00019 -0.00034 -0.00034 -0.00343 -0.00266 -0.00576 -0.00498 -0.00392 -0.00314 0.00216 0.00017 0.00277 0.00078 -0.00034 0.00107 -0.00034 0.00107 -0.00345 -0.00195 -0.00144 0.00006 0.00123 -0.00032 -0.00017 -0.00171 0.00100 0.00176 0.00020 0.00096 -0.00163 -0.00072 -0.00167 -0.00049 0.00019 -0.00063 0.00086 -0.00058 0.00019 0.00033 0.00066 -0.00045 -0.00002 0.00012 0.00060 0.00007 -0.00025 -0.00046 -0.00035 0.00018 -0.00023 0.00012 0.00063 0.00155 -0.00163 0.00007 0.00108 0.00036 -0.00074 0.00116 0.00036 -0.00247 0.00086 -0.00045 -0.00040 0.00028 0.00013 -0.00041 0.00064 -0.00114 0.00050 -0.00013 -0.00018 0.00031 -0.00033 0.00016 0.00016 0.00077 -0.00197 0.00121 0.00123 0.00160 -0.00285 -0.00618 -0.00568 -0.00186 0.00069 -0.00276 -0.00019 -0.00339 -0.00269 -0.00012 -0.00332 0.00117 0.00064 0.00109 0.00055 -0.00048 -0.00015 -0.00044 -0.00011 -0.00088 0.00026 -0.00296 -0.00183 -0.00086 0.00028 0.00242 -0.00012 0.00293 0.00039 -0.00063 0.00101 -0.00097 0.00068 -0.00401 -0.00226 -0.00145 0.00029 0.00158 -0.00022 -0.00006 -0.00186 0.00124 0.00206 0.00007 0.00088 2.67681 1.88313 2.64268 1.88085 2.88667 2.67397 2.68100 2.87684 2.09501 2.09225 2.68286 2.67070 2.07142 2.65966 2.67152 2.06906 2.06689 2.57144 2.07984 2.06986 2.07477 1.93821 1.88387 2.10272 2.12401 2.05624 1.98083 1.92726 1.89065 1.90249 1.89570 1.86295 2.17562 1.98753 2.11952 2.11081 2.07764 2.09470 2.08604 2.10131 2.09583 2.10564 2.09242 2.08512 2.07816 2.07752 2.12749 2.18247 2.01607 2.08464 2.12063 2.12165 2.04046 0.38325 -2.79222 0.00497 -3.13461 -0.93277 1.20938 -3.03949 2.23200 -1.90904 0.12527 0.00630 -3.09899 3.12560 0.02031 3.10161 -0.03004 -0.01740 3.13413 2.19665 -0.94549 0.04091 -3.10124 -1.98266 1.15839 0.02377 -3.11983 3.13271 -0.01089 0.00515 -3.13532 3.13671 -0.00376 3.13759 0.00024 -0.00198 -3.13933 0.00478 -3.14118 -3.13793 -0.00071 3.12152 0.01288 -0.01950 -3.12815 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000757 0.000190 0.009925 0.003089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.575253e-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 R20 R21 1 1 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 10 10 11 11 5 18 7 19 4 5 6 10 12 13 7 8 14 9 9 15 16 11 17 20 21 1.4174 0.9969 1.3993 0.9956 1.5275 1.4153 1.4183 1.5227 1.1085 1.107 1.4194 1.4135 1.0962 1.4074 1.4134 1.0949 1.0939 1.361 1.1008 1.0952 1.098 -DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-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 A32 5 7 4 4 5 3 3 3 10 10 12 1 1 3 3 3 8 2 2 5 6 6 9 7 7 8 4 4 11 10 10 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 19 5 6 6 10 12 13 12 13 13 3 7 7 8 14 14 5 9 9 9 15 15 8 16 16 11 17 17 20 21 21 111.044 107.9013 120.3879 121.7897 117.8097 113.4316 110.4035 108.3685 108.9381 108.595 106.8807 124.6045 113.903 121.4627 120.9246 119.0323 120.0409 119.4849 120.4619 120.0532 120.6519 119.8974 119.4507 119.0891 119.024 121.8867 125.0023 115.6255 119.3722 121.4329 121.4697 117.0732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004 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 18 18 19 19 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 12 12 13 13 1 1 3 3 3 3 14 14 2 2 5 5 6 6 15 15 4 4 17 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 5 5 7 7 4 4 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 3 7 5 9 10 12 13 10 12 13 1 7 1 7 8 14 8 14 11 17 11 17 11 17 2 9 2 9 9 15 9 15 8 16 8 16 7 16 7 16 20 21 20 22.3122 -159.6571 0.3915 -179.6389 -53.2856 69.3029 -173.956 128.0384 -109.3731 7.368 0.2936 -177.5956 179.0213 1.132 177.737 -1.7125 -0.9717 179.5788 125.9091 -54.1876 2.5137 -177.583 -113.5484 66.3548 1.2234 -178.7463 179.3231 -0.6466 0.3313 -179.6985 179.7753 -0.2545 180.0002 0.1435 -0.0304 -179.8872 0.1837 -179.9638 -179.7866 0.0659 178.7788 0.62 -1.1211 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 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H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 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|21 H 1S|2S 1.13221 0.85956 0.93773 0.89393 1.06114 1.10134 1.32062 0.27979 0.34867 0.53181 1.13226 0.85948 0.94596 0.89367 1.17725 0.99156 1.30173 0.40495 0.20844 0.51653 1.17429 0.81402 0.74888 0.34366 0.89367 0.91538 0.81512 -0.12359 -0.24786 0.21379 1.17420 0.81416 0.72051 0.71002 0.87822 0.93706 0.89078 0.10267 0.31698 0.12943 1.17429 0.81390 0.76071 0.33702 0.91057 0.80001 0.87273 0.07248 0.07255 0.21625 1.17433 0.81408 0.74854 0.53949 0.92011 0.91886 0.79857 0.12724 0.16326 0.26118 1.17436 0.81395 0.77257 0.29164 0.89976 0.83826 0.83117 0.05349 -0.03771 0.19849 1.17436 0.81416 0.75306 0.49789 0.91786 0.93262 0.77754 0.00587 0.09593 0.23397 1.17431 0.81411 0.74925 0.53554 0.93927 0.90551 0.80006 0.16344 0.03389 0.24527 1.17448 0.81407 0.76242 0.44394 0.84404 0.83098 0.90927 0.07597 0.12576 0.06189 1.17440 0.81424 0.75452 0.58424 0.85613 0.84879 0.93692 0.18566 0.20485 0.25466 0.50810 0.26089 0.50634 0.25532 0.52002 0.24368 0.51895 0.25438 0.51383 0.22972 0.51520 0.22695 0.47016 0.14634 0.46883 0.14968 0.51836 0.25245 0.51952 0.24789 3.2355 0.1639 -0.1899 3.2452 -63.9476 -59.8548 -66.5638 -4.9871 -0.4034 -0.2502 -0.4922 3.6006 -3.1084 -4.9871 -0.4034 -0.2502 -1.9951 -4.6101 -2.8228 -5.2152 -0.0224 -0.8941 4.8065 -4.2013 -1.6319 -1.6656 -1676.7657 -603.5861 -141.4028 -61.7306 17.3357 55.9417 21.4481 14.2681 38.2718 -366.0582 -293.9065 -144.4829 18.3488 -3.6565 17.0963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,10,8,4,6,9,3,7,5,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3/rA:21OOC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s3;s2s5;s6;s7s8;s4;s10;s4;s4;s6;s8;s9;s10;s1;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.683663 0.000000 2.508109 3.739859 0.000000 2.996751 4.987155 1.527459 0.000000 1.417368 2.434719 1.415335 2.554110 0.000000 3.763886 4.217442 1.418270 2.574315 2.426448 0.000000 2.377771 1.399332 2.472809 3.868790 1.419359 2.818280 0.000000 4.217347 3.717782 2.463736 3.873087 2.805343 1.413507 2.431562 0.000000 3.687960 2.436314 2.862952 4.389814 2.448680 2.456165 1.407368 1.413390 0.000000 3.015244 5.332010 2.549779 1.522665 3.085333 3.711566 4.444001 4.891777 5.199031 0.000000 3.365031 5.964466 3.675892 2.558950 3.924300 4.953728 5.304745 6.099575 6.255582 1.360991 0.000000 3.106749 5.244192 2.177748 1.108529 2.930815 3.231873 4.243963 4.449976 4.866877 2.154753 2.664358 0.000000 4.072691 5.857469 2.150408 1.106994 3.444587 2.631997 4.622412 4.042643 4.865055 2.149169 3.214720 1.779590 0.000000 4.668893 5.313599 2.173018 2.775997 3.420564 1.096159 3.914425 2.179659 3.447327 3.973976 5.243483 3.439038 2.373238 0.000000 5.311785 4.603704 3.452048 4.749498 3.900200 2.177048 3.422663 1.094867 2.172121 5.813231 7.067816 5.332188 4.725564 2.508003 0.000000 4.538902 2.659254 3.956643 5.483293 3.433829 3.457520 2.161277 2.197194 1.093882 6.258131 7.291228 5.935079 5.943060 4.364718 2.529662 0.000000 3.441509 5.428347 2.848405 2.231604 3.352622 3.786564 4.540058 4.860906 5.184432 1.100789 2.129243 3.118744 2.604087 4.029583 5.718210 6.193321 0.000000 0.996895 3.637555 2.620909 2.592022 2.004366 4.007166 3.215295 4.726413 4.423517 2.229581 2.390536 2.719440 3.675969 4.755419 5.809622 5.350651 2.759724 0.000000 2.112839 0.995562 3.833271 4.845657 2.421168 4.610563 1.950822 4.382379 3.243198 4.991997 5.421508 5.012447 5.825322 5.687536 5.357438 3.619379 5.167736 3.040929 0.000000 3.998658 6.527030 4.566806 3.553976 4.689118 5.820374 5.996278 6.911206 6.995802 2.146275 1.095224 3.756615 4.134388 6.118455 7.877688 7.993198 2.472259 3.008177 5.915605 0.000000 3.558964 6.229429 4.011117 2.824802 4.226593 5.316260 5.617132 6.471571 6.607153 2.149028 1.098043 2.471140 3.504396 5.598154 7.449779 7.642518 3.116948 2.663460 5.639253 1.870800 0.000000 1.8581865 0.8272152 0.5930831 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3575 LenP2D= 12768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.52D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.517721311125 -498.578595973469 -0.060874662344 -498.706379330533 -0.127783357064 -498.721267291840 -0.014887961307 -498.728792810574 -0.007525518734 -498.729599902407 -0.000807091833 -498.729610788367 -0.000010885960 -498.729614955826 -0.000004167460 -498.729516653254 0.000098302573 -498.729516481623 0.000000171631 -498.729516875392 -0.000000393768 -498.729516900659 -0.000000025268 -498.729516909335 -0.000000008676 -498.729516909597 -0.000000000262 -498.729516909653 -0.000000000056 -498.729516909661 -0.000000000009 -498.729516910 16 4.967400921112e+02 -2.329867130073e+03 7.513235756045e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.27295943e+00 6.44718936e-02 -7.47093931e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015329022 -0.020192409 -0.001252234 -0.003689732 -0.028489188 0.003273902 -0.001030993 0.007603477 -0.002929208 0.004197573 0.005852755 -0.014584321 -0.016154830 0.008968068 0.003288030 0.003734464 0.005448895 -0.000756116 0.003614121 0.010580400 -0.001852991 -0.008540748 0.010720089 0.001136284 -0.002032673 0.002318160 0.000134691 -0.013040795 0.011567270 -0.002428449 0.019986257 -0.019071984 0.006989602 0.003624670 -0.001262690 0.003435862 -0.004920696 -0.001909396 0.002826498 0.003333839 0.003773978 -0.001343479 -0.001674130 0.003370502 -0.000011774 -0.003403192 -0.001336520 0.000845570 0.001326694 0.000482273 0.004736533 -0.000900137 -0.001951660 0.001574876 -0.002781408 0.006516587 -0.000146972 0.003903823 -0.000618424 0.010975216 -0.000881129 -0.002370184 -0.013911520 0.028489188 0.008158332 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -498.736564047635 -498.737040042713 -0.000475995078 -498.737023264721 0.000016777992 -498.737046613050 -0.000023348329 -498.736977425208 0.000069187842 -498.736977287192 0.000000138016 -498.736977579896 -0.000000292704 -498.736977615093 -0.000000035197 -498.736977624776 -0.000000009683 -498.736977625213 -0.000000000437 -498.736977625254 -0.000000000041 -498.736977625256 -0.000000000001 -498.736977625 12 4.962617282438e+02 -2.321005540768e+03 7.471768833820e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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= 8515 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 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 -18.792903 -18.780184 -9.961569 -9.959608 -9.934256 -9.922629 -9.920407 -9.919184 -9.901626 -9.900909 -9.899937 -0.977152 -0.949952 -0.777932 -0.742231 -0.688728 -0.666304 -0.629134 -0.563132 -0.546224 -0.522884 -0.488811 -0.483180 -0.439883 -0.412519 -0.411073 -0.404808 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15.956556 15.956395 15.955342 15.956200 15.956074 15.955312 15.955003 2.470955 2.685398 1.563452 1.500782 1.625470 1.811609 1.574970 1.639498 1.638826 1.299782 1.546604 1.561193 1.269397 1.306268 1.458980 1.128104 1.311549 1.389838 1.327058 1.688155 1.203693 1.636402 1.759817 2.097539 1.941399 1.360212 1.264387 1.427397 1.806839 1.318590 1.539771 1.651974 1.819753 1.313458 1.205825 1.664322 1.476519 1.213084 1.453647 1.294466 1.315771 1.501767 1.556081 1.584451 1.441202 2.131395 0.890053 1.116345 1.250010 1.581223 1.292174 1.353198 1.143405 1.419790 1.363049 1.440530 1.690991 1.407733 2.063999 1.780713 1.727452 1.912002 2.177591 1.685812 1.944967 1.775912 1.600961 2.141359 2.060829 1.774642 1.911715 2.172286 2.068013 2.445218 2.673375 1.859033 2.091888 3.036810 1.966536 2.683666 2.563439 2.491861 2.434803 2.777941 2.485490 2.383624 2.784401 2.944373 3.007364 2.971135 2.969596 2.940328 2.672596 2.923074 2.870925 2.679414 2.617718 2.802034 2.911854 2.881628 2.638418 2.787966 2.649109 2.716495 2.795203 2.840284 5.066319 5.137502 57.409581 57.393152 57.407129 57.411984 57.405896 57.394410 57.398640 57.383778 57.383211 105.845494 105.843947 4.962617282438D+02 PT452.100S 2018-04-10T10:11:01.000+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 21 O O C C C C C C C C C H H H H H H H H H H -0.466800 -0.431843 0.452641 -0.674039 -0.030533 -0.465654 0.164007 -0.203251 -0.360669 -0.042825 -0.614421 0.231010 0.238347 0.236294 0.226670 0.256442 0.257854 0.383500 0.381491 0.229188 0.232594 0.00000 -9.92263 -9.92041 -9.91918 -9.90163 -9.90091 -9.89994 -0.97715 -0.94995 -0.77793 -0.74223 -0.68873 -0.66630 -0.62913 -0.56313 -0.54622 -0.52288 -0.48881 -0.48318 -0.43988 -0.41252 -0.41107 -0.40481 -0.38205 -0.36991 -0.35768 -0.34772 -0.33092 -0.32259 -0.31231 -0.29750 -0.29429 -0.27956 -0.25350 -0.20797 -0.18270 -0.05618 -0.02973 -0.01862 0.03306 0.08910 0.09686 0.10366 0.10758 0.11053 0.11264 0.14155 0.14852 0.14955 0.15822 0.16302 0.17656 0.19290 0.20869 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 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|21 H 1S|2S 1.13225 0.85954 0.93734 0.90494 1.06586 1.09125 1.30979 0.28197 0.37094 0.53391 1.13230 0.85945 0.94795 0.90124 1.16922 0.98767 1.29858 0.39645 0.22650 0.52028 1.17434 0.81404 0.74883 0.37067 0.88334 0.90757 0.80853 -0.10927 -0.24773 0.21311 1.17423 0.81417 0.72164 0.70654 0.86651 0.93282 0.89313 0.10301 0.27091 0.14717 1.17435 0.81390 0.75909 0.37896 0.89830 0.79459 0.86418 0.04377 0.06997 0.22155 1.17436 0.81410 0.74769 0.55837 0.91363 0.91324 0.79311 0.11392 0.16479 0.26376 1.17440 0.81397 0.77072 0.31838 0.90352 0.82251 0.82376 0.04032 -0.03314 0.20061 1.17439 0.81419 0.75305 0.51059 0.91228 0.92341 0.77425 0.01561 0.09079 0.23810 1.17434 0.81414 0.74918 0.54333 0.93717 0.89670 0.79561 0.15922 0.03247 0.24543 1.17452 0.81407 0.76022 0.48023 0.81811 0.82732 0.91397 0.10420 0.10158 0.07917 1.17445 0.81422 0.75398 0.60581 0.82561 0.85039 0.93458 0.19310 0.18984 0.24857 0.50843 0.25722 0.50867 0.26105 0.51619 0.25360 0.51597 0.25814 0.51116 0.23733 0.51257 0.23449 0.46539 0.15850 0.47103 0.14607 0.51136 0.25915 0.51096 0.25284 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.487786 -0.439653 0.436560 -0.630113 -0.018652 -0.456978 0.164949 -0.206660 -0.347596 -0.073379 -0.590564 0.234345 0.230275 0.230211 0.225888 0.251508 0.252941 0.376108 0.382898 0.229492 0.236205 0.00000 1.39232178e+00 2.99317081e-01 5.09530768e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5389 0.7608 0.0130 3.6198 -62.9349 -61.1466 -66.4947 -5.8813 0.6932 -1.1571 0.5905 2.3788 -2.9693 -5.8813 0.6932 -1.1571 -3.1067 -0.2735 -3.1409 -2.1197 2.5455 -0.8829 6.1490 -5.4217 -2.0866 -2.5434 -1665.7882 -641.7252 -136.7349 -44.9096 23.1573 70.3585 33.9469 13.2115 57.8084 -375.4045 -292.3696 -148.1668 20.7251 2.9817 22.7440 0 -498.7369776 5.744E-9 2.837E-4 0.4390351,1.7685829,-2.207618,-4.3726295,0.5153909,-0.8603112 C01 [X(C9H10O2)] 1.3923218 0.2993171 0.0050953 @ -0.000270472 0.000539147 0.000164152 0.000476927 0.000523419 -0.000011457 -0.000085799 -0.000753546 0.000202191 0.000003739 -0.000152627 0.000548703 0.000763149 -0.000399523 -0.000054450 -0.000231282 0.000364691 -0.000042566 -0.000362315 -0.000744283 -0.000071866 0.000311181 0.000334184 0.000068570 -0.000446704 -0.000333060 -0.000002170 0.000345903 -0.000093553 -0.000108854 -0.000467392 0.000422382 0.000016367 0.000076238 0.000198955 -0.000139994 -0.000020580 0.000066279 -0.000184072 -0.000019102 0.000042421 -0.000003395 0.000004149 0.000051004 -0.000050345 0.000060618 -0.000007122 -0.000012743 -0.000106703 0.000141832 -0.000150412 -0.000240593 -0.000018905 -0.000217369 -0.000212717 0.000205115 -0.000003942 0.000189586 -0.000238028 -0.000071835 0.000232169 -0.000148782 0.000125486 140.0951 AuxInfo=1/0/N:11,10,8,4,6,9,3,7,5,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3/rA:21OOC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s3;s2s5;s6;s7s8;s4;s10;s4;s4;s6;s8;s9;s10;s1;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000292101 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,10,8,4,6,9,3,7,5,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3/rA:21OOC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s3;s2s5;s6;s7s8;s4;s10;s4;s4;s6;s8;s9;s10;s1;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18925.inp" -scrdir="/scratch/" chk=000292101-Freq.chk nprocshared=4 mem=3GB #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 000292101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 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 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| 0.000737 0.000280 0.014393 0.005682 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.024791e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 578.8299507052 130 304 130 40 40 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 21 21 21 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 0 140.0951 AuxInfo=1/0/N:11,10,8,4,6,9,3,7,5,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3/rA:21OOC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s3;s2s5;s6;s7s8;s4;s10;s4;s4;s6;s8;s9;s10;s1;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.683664 0.000000 2.508109 3.739859 0.000000 2.996751 4.987155 1.527459 0.000000 1.417368 2.434719 1.415336 2.554110 0.000000 3.763886 4.217442 1.418270 2.574315 2.426448 0.000000 2.377770 1.399332 2.472809 3.868790 1.419358 2.818280 0.000000 4.217347 3.717781 2.463736 3.873087 2.805343 1.413508 2.431562 0.000000 3.687960 2.436314 2.862952 4.389814 2.448680 2.456165 1.407369 1.413389 0.000000 3.015243 5.332010 2.549779 1.522664 3.085333 3.711565 4.444001 4.891777 5.199031 0.000000 3.365030 5.964466 3.675893 2.558949 3.924299 4.953728 5.304745 6.099575 6.255581 1.360992 0.000000 3.106750 5.244193 2.177749 1.108529 2.930816 3.231873 4.243963 4.449976 4.866877 2.154754 2.664359 0.000000 4.072691 5.857469 2.150409 1.106995 3.444588 2.631997 4.622411 4.042643 4.865055 2.149169 3.214720 1.779590 0.000000 4.668893 5.313599 2.173018 2.775998 3.420565 1.096160 3.914425 2.179659 3.447326 3.973976 5.243484 3.439039 2.373239 0.000000 5.311785 4.603704 3.452048 4.749499 3.900200 2.177048 3.422663 1.094867 2.172121 5.813231 7.067815 5.332188 4.725564 2.508002 0.000000 4.538903 2.659254 3.956643 5.483294 3.433830 3.457520 2.161278 2.197193 1.093883 6.258131 7.291229 5.935080 5.943060 4.364718 2.529662 0.000000 3.441509 5.428348 2.848405 2.231604 3.352623 3.786564 4.540058 4.860906 5.184432 1.100789 2.129243 3.118745 2.604087 4.029583 5.718210 6.193322 0.000000 0.996894 3.637555 2.620909 2.592022 2.004366 4.007165 3.215294 4.726412 4.423516 2.229582 2.390536 2.719441 3.675969 4.755420 5.809622 5.350651 2.759725 0.000000 2.112839 0.995562 3.833271 4.845657 2.421168 4.610563 1.950822 4.382378 3.243199 4.991998 5.421507 5.012448 5.825322 5.687536 5.357439 3.619380 5.167737 3.040929 0.000000 3.998658 6.527030 4.566806 3.553975 4.689118 5.820374 5.996277 6.911206 6.995801 2.146276 1.095224 3.756615 4.134388 6.118455 7.877688 7.993199 2.472260 3.008177 5.915604 0.000000 3.558964 6.229430 4.011118 2.824802 4.226594 5.316260 5.617132 6.471572 6.607153 2.149029 1.098043 2.471141 3.504396 5.598155 7.449779 7.642519 3.116949 2.663460 5.639253 1.870800 0.000000 C9H10O2 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 0 140.0951 AuxInfo=1/0/N:11,10,8,4,6,9,3,7,5,2,1/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3/rA:21OOC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s3;s2s5;s6;s7s8;s4;s10;s4;s4;s6;s8;s9;s10;s1;s2;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8581866 0.8272152 0.5930832 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= 3741 NPrTT= 19176 LenC2= 3575 LenP2D= 12768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.52D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.545688789684 -498.597542500748 -0.051853711063 -498.713099668259 -0.115557167511 -498.728286364506 -0.015186696246 -498.735976691828 -0.007690327322 -498.736978795430 -0.001002103603 -498.736990967354 -0.000012171924 -498.736997878054 -0.000006910700 -498.736971308646 0.000026569408 -498.736971088217 0.000000220428 -498.736971538529 -0.000000450311 -498.736971566450 -0.000000027921 -498.736971576323 -0.000000009874 -498.736971576714 -0.000000000390 -498.736971576831 -0.000000000117 -498.736971576826 0.000000000005 -498.736971577 16 4.962617205412e+02 -2.321005545475e+03 7.471769026517e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387146. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 2.56D+02 7.48D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 5.37D+01 1.52D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 2.44D-01 4.60D-02. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 7.24D-05 9.27D-04. 40 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 1.36D-08 1.55D-05. 4 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 1.84D-12 2.88D-07. 2 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 7.56D-16 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 298 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.783 -10.964 114.289 -6.088 1.778 56.369 241.741 -22.616 246.595 -20.155 8.910 88.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT600.700S 2018-04-10T10:13:36.000+02:00 -18.79290 -18.78019 -9.96157 -9.95961 -9.93425 -9.92263 -9.92041 -9.91918 -9.90163 -9.90091 -9.89994 -0.97715 -0.94995 -0.77793 -0.74223 -0.68873 -0.66630 -0.62913 -0.56313 -0.54622 -0.52288 -0.48881 -0.48318 -0.43988 -0.41252 -0.41107 -0.40481 -0.38205 -0.36991 -0.35768 -0.34772 -0.33092 -0.32258 -0.31231 -0.29750 -0.29429 -0.27956 -0.25350 -0.20798 -0.18270 -0.05618 -0.02972 -0.01863 0.03307 0.08910 0.09687 0.10366 0.10758 0.11054 0.11264 0.14155 0.14852 0.14954 0.15822 0.16301 0.17656 0.19289 0.20870 0.23003 0.24430 0.25080 0.26589 0.27037 0.27455 0.29399 0.30024 0.30510 0.33752 0.34370 0.35319 0.35490 0.36075 0.37826 0.38879 0.39252 0.40837 0.41045 0.42487 0.43260 0.43617 0.45596 0.48240 0.50922 0.52489 0.53255 0.54264 0.56529 0.57901 0.61493 0.64012 0.64414 0.69146 0.69748 0.73581 0.75760 0.77569 0.79893 0.82589 0.86831 0.89715 0.91772 0.94363 0.97419 0.99004 1.00833 1.04315 1.05315 1.07848 1.11700 1.13649 1.13971 1.16866 1.18442 1.25147 1.28535 1.36029 1.43411 1.70880 1.75636 22.27360 22.44105 22.54984 22.57868 22.63248 22.65457 22.66966 22.67665 22.78135 41.52586 41.53728 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 O O C C C C C C C C C H H H H H H H H H H -0.487835 -0.439649 0.436611 -0.630183 -0.018521 -0.457116 0.164857 -0.206567 -0.347640 -0.073370 -0.590508 0.234340 0.230296 0.230288 0.225861 0.251522 0.252941 0.376096 0.382908 0.229476 0.236192 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.111739 -0.056741 0.436611 -0.165547 -0.018521 -0.226827 0.164857 0.019293 -0.096118 0.179571 -0.124840 0.00000 1.34635454e+00 4.53569136e-01 9.96653258e-02 1.37783127e+02 -1.09639271e+01 1.14288802e+02 -6.08795113e+00 1.77799468e+00 5.63686603e+01 -13.7485 -3.1692 0.0007 0.0007 0.0008 6.0393 58.1634 99.9683 122.7512 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 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 58.1024 99.9675 122.7467 199.0864 242.2510 269.0848 302.3263 326.3914 368.1712 473.8857 491.3037 512.5687 533.9986 543.0718 551.9986 571.2916 626.1320 706.5163 727.7153 774.7222 818.1110 875.0689 899.6157 926.5769 954.2448 958.1334 979.7442 1021.4234 1060.2042 1108.4135 1150.5719 1167.8075 1187.3297 1204.7269 1230.2073 1261.7178 1285.6906 1306.2437 1343.0288 1410.7055 1422.3181 1444.7809 1472.2616 1482.4414 1608.4304 1625.0351 1637.9648 2974.7994 3032.7564 3084.5738 3098.0985 3128.3678 3151.6223 3175.2890 3199.5431 3419.8327 3495.4695 3.3390 3.3661 3.3408 3.9757 3.4495 4.2336 5.3584 3.8409 2.4048 4.6162 2.1235 1.6751 1.2717 2.2266 2.9123 3.0348 3.0301 2.9533 2.4704 1.6361 5.0610 1.4425 1.5480 2.3809 1.3145 1.3568 2.8016 1.1363 2.0624 1.6568 1.6462 1.5844 1.3373 1.3600 2.2193 1.5623 1.2635 1.6208 1.5663 4.7833 1.2074 1.1924 2.8937 2.8423 6.8494 6.1917 4.6618 1.0598 1.0999 1.0604 1.0932 1.0875 1.0923 1.0976 1.1142 1.0668 1.0644 0.0066 0.0198 0.0297 0.0928 0.1193 0.1806 0.2886 0.2411 0.1921 0.6108 0.3020 0.2593 0.2137 0.3869 0.5228 0.5836 0.6999 0.8686 0.7708 0.5786 1.9958 0.6508 0.7381 1.2044 0.7053 0.7338 1.5845 0.6985 1.3658 1.1993 1.2840 1.2731 1.1108 1.1630 1.9789 1.4654 1.2305 1.6294 1.6645 5.6085 1.4391 1.4665 3.6955 3.6803 10.4401 9.6336 7.3690 5.5258 5.9602 5.9444 6.1821 6.2706 6.3926 6.5204 6.7205 7.3508 7.6623 1.5348 0.7433 0.4273 2.0242 0.6523 0.4172 2.9960 8.8264 4.0695 9.3658 38.7697 3.9992 198.5929 9.0610 11.1670 1.1240 6.9156 23.5960 40.8914 48.6138 17.1458 6.2280 16.5672 8.9448 1.2530 66.2822 2.4567 37.0490 32.8926 4.0954 80.8125 66.1279 40.6334 14.2812 122.7253 48.0953 4.1224 14.9707 66.9853 5.9792 5.4352 18.4773 98.1161 0.3508 24.2712 9.0004 17.3063 23.2551 9.3910 9.3717 8.4115 5.5862 18.4743 12.1025 18.7586 307.5886 61.2142 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.18 -0.02 0.00 -0.02 -0.01 0.01 0.10 0.00 0.04 0.15 -0.01 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