Gaussian 09 GINC-KIMIK2035 CBGUSER 000100300 EM64L-G09RevD.01 25-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 126.0917 0 1 AuxInfo=1/0/N:9,10,8,6,7,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:19O1N2C3C3C3C3C3C3CCHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s6s7;s3;s4;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16899.inp" -scrdir="/scratch/" chk=000100300.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 000100300 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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 3 3 3 4 4 4 6 6 7 7 8 9 9 9 10 10 10 2 5 5 6 9 5 7 10 8 11 8 12 13 14 15 16 17 18 19 1.2383 1.3773 1.3948 1.395 1.4963 1.3948 1.395 1.4964 1.3948 1.0868 1.3949 1.0868 1.0861 1.0952 1.0951 1.0957 1.095 1.0952 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 5 5 6 5 5 7 2 2 3 3 3 8 4 4 8 6 6 7 3 3 3 14 14 15 4 4 4 17 17 18 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 9 9 7 10 10 3 4 4 8 11 11 8 12 12 7 13 13 14 15 16 15 16 16 17 18 19 18 19 19 113.5273 120.0037 121.8429 118.1535 119.9995 121.8491 118.1514 119.9917 120.0074 120.0009 119.9959 121.0612 118.9429 119.997 121.0586 118.9443 120.003 120.0053 119.9917 110.6765 110.5492 111.8497 109.4459 106.9717 107.2126 110.5379 110.6776 111.8492 109.4423 107.2238 106.9756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 6 6 9 9 5 5 9 9 5 5 5 6 6 6 7 7 10 10 5 5 10 10 5 5 5 7 7 7 3 3 11 11 4 4 12 12 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 5 5 5 5 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 3 4 2 4 2 4 8 11 8 11 14 15 16 14 15 16 2 3 2 3 8 12 8 12 17 18 19 17 18 19 7 13 7 13 6 13 6 13 -89.9925 90.0175 -179.9746 0.0154 0.0049 179.9949 -0.0201 -179.9697 179.9997 0.0501 -57.9313 63.5011 -177.1058 122.0486 -116.5191 2.874 179.984 -0.006 -0.0322 179.9778 0.0013 179.9602 -179.9831 -0.0242 -63.5389 57.882 177.0618 116.4452 -122.1339 -2.9541 0.0154 -179.9747 179.966 -0.0241 -0.006 179.9841 -179.9658 0.0243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2998 LenP2D= 10964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 5.75D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00816 0.01602 0.01619 0.01817 0.02153 0.02155 0.02156 0.02156 0.02189 0.02302 0.03388 0.07182 0.07199 0.07228 0.07326 0.15630 0.15965 0.16000 0.16000 0.16000 0.16000 0.16043 0.16317 0.16421 0.19108 0.22214 0.23438 0.24394 0.24987 0.25737 0.30417 0.32769 0.33755 0.34167 0.34206 0.34222 0.34240 0.34279 0.34663 0.35185 0.35267 0.35468 0.40529 0.42615 0.44292 0.46477 0.46483 0.47724 0.51817 1.03491 RFO step: Lambda=-2.25391765D-05. 1 2 3 0.00204972 0.00000399 0.00000000 0.00001438 0.00001388 0.00001388 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 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 2.40663 2.82744 2.67938 2.67659 2.86883 2.67902 2.67649 2.86852 2.66850 2.07099 2.66849 2.07099 2.06952 2.09017 2.08991 2.08290 2.09004 2.09025 2.08292 1.99582 2.04619 2.11734 2.11964 2.04656 2.11628 2.12032 2.06324 2.06042 2.15532 2.11048 2.07693 2.09577 2.11022 2.07702 2.09594 2.09754 2.09281 2.09283 1.94672 1.94552 1.93421 1.86703 1.88678 1.88050 1.94581 1.94581 1.93465 1.86671 1.88039 1.88739 -1.57738 1.65914 -3.05241 -0.01129 0.09503 3.13616 0.00384 -3.14002 3.13957 -0.00429 -0.90629 1.17944 -3.00939 2.24141 -1.95605 0.13830 3.05416 0.01288 -0.09578 -3.13706 -0.00707 3.13738 -3.14030 0.00415 -1.18171 0.90319 3.00676 1.95118 -2.24710 -0.14352 0.00137 3.13838 -3.13793 -0.00092 0.00031 -3.13670 3.13901 0.00200 0.00137 -0.00212 0.00102 -0.00002 0.00038 0.00082 -0.00006 0.00027 0.00028 0.00016 0.00025 0.00016 0.00008 0.00012 0.00010 0.00016 0.00015 0.00016 0.00018 0.00032 -0.00015 -0.00014 0.00029 -0.00004 -0.00045 0.00049 0.00051 -0.00034 -0.00018 0.00023 -0.00029 0.00005 0.00018 -0.00027 0.00009 -0.00004 0.00002 0.00002 0.00001 0.00006 -0.00019 -0.00008 0.00012 0.00009 0.00014 -0.00016 -0.00013 -0.00009 0.00004 0.00021 0.00089 0.00108 0.00020 0.00000 0.00017 -0.00003 -0.00005 -0.00002 -0.00002 0.00001 0.00006 -0.00001 0.00003 0.00003 -0.00003 0.00000 -0.00012 0.00003 -0.00014 0.00002 -0.00002 -0.00004 0.00001 -0.00001 0.00002 -0.00010 -0.00003 0.00000 -0.00013 -0.00006 0.00007 0.00003 0.00004 0.00000 -0.00003 0.00001 -0.00001 0.00003 0.00497 -0.00127 0.00072 -0.00047 -0.00131 0.00104 -0.00038 -0.00105 -0.00145 0.00036 -0.00144 0.00036 -0.00042 0.00022 -0.00064 -0.00082 -0.00075 0.00014 -0.00085 0.00023 -0.00187 -0.00179 0.00365 -0.00218 -0.00087 0.00306 -0.00233 0.00019 0.00174 0.00101 -0.00200 0.00099 0.00124 -0.00208 0.00085 0.00008 -0.00005 -0.00004 -0.00195 -0.00035 0.00145 -0.00161 0.00105 0.00147 -0.00061 -0.00115 0.00107 -0.00133 0.00155 0.00050 -0.03963 -0.03333 0.00712 0.00025 0.00825 0.00138 -0.00009 0.00248 -0.00124 0.00133 -0.02512 -0.02871 -0.02611 -0.02393 -0.02752 -0.02492 -0.00864 -0.00166 -0.00758 -0.00059 0.00293 -0.00014 0.00189 -0.00118 0.03041 0.02754 0.02812 0.03149 0.02862 0.02920 0.00135 -0.00318 -0.00125 -0.00579 -0.00283 0.00171 0.00027 0.00481 -0.00637 -0.00221 -0.00063 0.00053 0.00206 -0.00092 0.00042 0.00183 0.00194 -0.00055 0.00196 -0.00055 0.00054 -0.00026 0.00080 0.00096 0.00090 -0.00021 0.00098 0.00078 0.00285 0.00181 -0.00465 0.00313 0.00103 -0.00416 0.00288 0.00078 -0.00298 -0.00123 0.00262 -0.00139 -0.00142 0.00269 -0.00128 -0.00036 0.00020 0.00018 0.00218 0.00105 -0.00167 0.00214 -0.00158 -0.00221 0.00125 0.00152 -0.00134 0.00186 -0.00224 -0.00114 0.03470 0.02713 -0.00822 0.00002 -0.01031 -0.00206 -0.00063 -0.00306 0.00149 -0.00095 0.02742 0.03232 0.02910 0.02522 0.03012 0.02690 0.00963 0.00128 0.00968 0.00133 -0.00202 0.00094 -0.00209 0.00086 -0.03337 -0.02914 -0.03047 -0.03328 -0.02905 -0.03038 -0.00008 0.00426 0.00237 0.00671 0.00145 -0.00289 -0.00153 -0.00586 -0.00141 -0.00347 0.00009 0.00006 0.00075 0.00013 0.00005 0.00079 0.00047 -0.00019 0.00051 -0.00019 0.00012 -0.00004 0.00016 0.00014 0.00014 -0.00006 0.00013 0.00102 0.00101 0.00002 -0.00102 0.00097 0.00015 -0.00111 0.00048 0.00090 -0.00127 -0.00022 0.00062 -0.00040 -0.00018 0.00062 -0.00043 -0.00030 0.00016 0.00014 0.00023 0.00070 -0.00023 0.00053 -0.00054 -0.00074 0.00064 0.00037 -0.00027 0.00053 -0.00069 -0.00064 -0.00496 -0.00617 -0.00112 0.00029 -0.00208 -0.00067 -0.00072 -0.00058 0.00025 0.00039 0.00230 0.00361 0.00299 0.00130 0.00261 0.00199 0.00100 -0.00038 0.00211 0.00073 0.00091 0.00080 -0.00021 -0.00032 -0.00296 -0.00160 -0.00234 -0.00179 -0.00043 -0.00117 0.00128 0.00107 0.00113 0.00093 -0.00138 -0.00117 -0.00126 -0.00105 2.40522 2.82397 2.67947 2.67666 2.86957 2.67915 2.67654 2.86931 2.66897 2.07080 2.66900 2.07080 2.06965 2.09013 2.09006 2.08304 2.09018 2.09019 2.08306 1.99684 2.04720 2.11735 2.11863 2.04752 2.11643 2.11921 2.06372 2.06132 2.15405 2.11026 2.07756 2.09537 2.11004 2.07764 2.09551 2.09724 2.09296 2.09297 1.94694 1.94623 1.93399 1.86756 1.88624 1.87976 1.94645 1.94618 1.93439 1.86724 1.87971 1.88675 -1.58234 1.65297 -3.05353 -0.01100 0.09296 3.13549 0.00312 -3.14060 3.13982 -0.00390 -0.90398 1.18305 -3.00640 2.24270 -1.95345 0.14029 3.05515 0.01249 -0.09367 -3.13633 -0.00616 3.13818 -3.14051 0.00383 -1.18467 0.90159 3.00442 1.94939 -2.24753 -0.14470 0.00265 3.13946 -3.13680 0.00001 -0.00107 -3.13788 3.13775 0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002124 0.000374 0.009939 0.002049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.296183e-05 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 3 3 3 4 4 4 6 6 7 7 8 9 9 9 10 10 10 2 5 5 6 9 5 7 10 8 11 8 12 13 14 15 16 17 18 19 1.2735 1.4962 1.4179 1.4164 1.5181 1.4177 1.4163 1.518 1.4121 1.0959 1.4121 1.0959 1.0951 1.1061 1.1059 1.1022 1.106 1.1061 1.1022 -DE/DX = 0.0014|-DE/DX = -0.0021|-DE/DX = 0.001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002 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 1 5 5 6 5 5 7 2 2 3 3 3 8 4 4 8 6 6 7 3 3 3 14 14 15 4 4 4 17 17 18 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 9 9 7 10 10 3 4 4 8 11 11 8 12 12 7 13 13 14 15 16 15 16 16 17 18 19 18 19 19 114.352 117.2382 121.3144 121.4465 117.2591 121.2539 121.4852 118.215 118.0533 123.4909 120.9215 118.9996 120.0788 120.9066 119.0046 120.0886 120.1801 119.9091 119.9103 111.5386 111.4702 110.8223 106.973 108.1043 107.7446 111.4867 111.4867 110.8476 106.9547 107.7385 108.1395 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002 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 1 1 6 6 9 9 5 5 9 9 5 5 5 6 6 6 7 7 10 10 5 5 10 10 5 5 5 7 7 7 3 3 11 11 4 4 12 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 5 5 5 5 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 3 4 2 4 2 4 8 11 8 11 14 15 16 14 15 16 2 3 2 3 8 12 8 12 17 18 19 17 18 19 7 13 7 13 6 13 6 -90.3771 95.0616 -174.8904 -0.6467 5.445 179.6887 0.2201 -179.9099 179.8843 -0.2457 -51.9265 67.5768 -172.4255 128.4231 -112.0736 7.924 174.9903 0.7379 -5.4877 -179.7401 -0.4051 179.7586 -179.9259 0.2378 -67.7071 51.749 172.2749 111.7947 -128.7493 -8.2233 0.0786 179.8161 -179.7901 -0.0525 0.0177 -179.7198 179.8523 -DE/DX = 0.0009|-DE/DX = 0.0011|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,10,8,6,7,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:19O1N2C3C3C3C3C3C3CCHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s6s7;s3;s4;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.238311 0.000000 3.057261 2.400601 0.000000 3.057658 2.400790 2.415901 0.000000 2.189030 1.377258 1.394815 1.394814 0.000000 4.296671 3.673841 1.394952 2.789794 2.416054 0.000000 4.296898 3.673957 2.789720 1.394979 2.416026 2.416001 0.000000 4.797768 4.167019 2.415964 2.416066 2.789761 1.394821 1.394895 0.000000 3.338226 2.873796 1.496343 3.801315 2.527221 2.480863 4.285559 3.770647 0.000000 3.338926 2.874270 3.801378 1.496358 2.527310 4.285645 2.480872 3.770741 5.054501 0.000000 5.131790 4.562695 2.165998 3.876494 3.407978 1.086832 3.393672 2.143354 2.689909 5.372094 0.000000 5.132069 4.562800 3.876347 2.165936 3.407878 3.393603 1.086760 2.143377 5.371937 2.689828 4.278001 0.000000 5.858627 5.253116 3.400258 3.400258 3.875858 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-0.00192 0.04327 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 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 1.13272 0.85879 0.99813 0.90915 1.32738 0.85024 1.11683 0.40773 0.31206 0.24632 1.16012 0.82979 0.93754 0.81950 1.00928 0.69130 1.08648 0.10199 0.17813 0.15565 1.17434 0.81393 0.75952 0.34094 0.92712 0.90237 0.78042 -0.11956 -0.15517 0.20383 1.17434 0.81393 0.75951 0.34098 0.92709 0.90239 0.78042 -0.11970 -0.15500 0.20384 1.17417 0.81366 0.76818 0.32578 0.85830 0.95665 0.85854 0.05511 0.02571 0.20793 1.17435 0.81403 0.75328 0.53452 0.91714 0.94050 0.77850 0.08709 0.19727 0.24501 1.17435 0.81403 0.75329 0.53453 0.91715 0.94048 0.77849 0.08720 0.19717 0.24503 1.17438 0.81410 0.75756 0.50287 0.94432 0.92379 0.75640 0.15710 -0.04322 0.23429 1.17413 0.81431 0.72273 0.72782 0.93772 0.88536 0.93646 0.22722 0.16521 0.22658 1.17413 0.81431 0.72275 0.72776 0.93782 0.88531 0.93648 0.22734 0.16508 0.22656 0.51953 0.23234 0.51956 0.23229 0.52052 0.24387 0.51042 0.24545 0.51117 0.24530 0.51438 0.25489 0.51120 0.24524 0.51042 0.24548 0.51442 0.25482 -2.4721 0.0011 0.1583 2.4772 -61.7595 -49.5403 -62.6080 0.0072 1.3318 0.0001 -3.7902 8.4290 -4.6388 0.0072 1.3318 0.0001 -32.4433 0.0033 0.1948 -1.3975 0.0151 -2.2130 3.5221 -0.0019 -0.2958 0.0023 -829.7440 -829.9016 -105.0907 0.0035 9.1787 -0.0468 -0.0097 -6.9739 0.0102 -260.5469 -169.2352 -164.3218 -0.0105 -0.7159 -0.0069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,10,8,6,7,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:19O1N2C3C3C3C3C3C3CCHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s6s7;s3;s4;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.273534 0.000000 3.189261 2.500992 0.000000 3.223861 2.498721 2.497696 0.000000 2.330661 1.496219 1.417865 1.417676 0.000000 4.470255 3.784720 1.416393 2.849490 2.419676 0.000000 4.494140 3.783400 2.849838 1.416338 2.419737 2.448054 0.000000 4.999144 4.284489 2.460848 2.460614 2.791405 1.412108 1.412102 0.000000 3.369944 2.916992 1.518117 3.883536 2.559778 2.560162 4.367893 3.858930 0.000000 3.434993 2.911688 3.882898 1.517956 2.558714 4.367374 2.560457 3.858930 5.114691 0.000000 5.294070 4.666373 2.170779 3.945399 3.415729 1.095919 3.440978 2.178607 2.760311 5.463289 0.000000 5.329549 4.664397 3.945750 2.170783 3.415738 3.441046 1.095918 2.178707 5.463811 2.761047 4.346115 0.000000 6.076493 5.379266 3.449513 3.449336 3.886550 2.176144 2.176152 1.095145 4.734876 4.735140 2.507440 2.507617 0.000000 3.360219 2.753077 2.181971 4.203732 2.840810 3.340072 4.879943 4.541714 1.106071 5.258924 3.604778 5.955427 5.459661 0.000000 3.044637 3.037152 2.181010 4.277419 2.941105 3.246458 4.879228 4.472683 1.105932 5.379657 3.451382 5.955119 5.358918 1.777823 0.000000 4.459678 3.995998 2.170068 4.664362 3.465335 2.659316 4.876648 4.067244 1.102222 6.010048 2.401367 5.952475 4.751528 1.787729 1.783538 0.000000 3.122825 3.033890 4.277219 2.181126 2.941057 4.878800 3.245213 4.471798 5.380753 1.105999 5.954956 3.449337 5.357936 5.584341 5.420357 6.338446 0.000000 3.422008 2.743798 4.201272 2.181212 2.837604 4.878299 3.341411 4.541888 5.256408 1.106113 5.953484 3.607976 5.460549 5.165438 5.579698 6.199921 1.777701 0.000000 4.525849 3.990614 4.664428 2.170255 3.464678 4.877089 2.660713 4.068430 6.010451 1.102236 5.952922 2.403647 4.753178 6.201902 6.338365 6.825085 1.783535 1.788172 0.000000 1.6566903 1.4745156 0.8141174 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= 117 117 117 117 118 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2987 LenP2D= 10876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 6.39D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 118 118 118 118 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -439.341769458789 -439.347267985226 -0.005498526437 -437.461001017836 1.886266967389 -439.337101721350 -1.876100703513 -439.399004788497 -0.061903067147 -439.515140621252 -0.116135832755 -439.545583462150 -0.030442840898 -439.546631677680 -0.001048215530 -439.546888553086 -0.000256875406 -439.546906041276 -0.000017488191 -439.546908529688 -0.000002488411 -439.546797091326 0.000111438362 -439.546796838213 0.000000253113 -439.546797377289 -0.000000539077 -439.546797468300 -0.000000091011 -439.546797518432 -0.000000050131 -439.546797520969 -0.000000002537 -439.546797521140 -0.000000000171 -439.546797521153 -0.000000000013 -439.546797521150 0.000000000003 -439.546797521 20 4.381931083703e+02 -2.025514464759e+03 6.470092400587e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25692960. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.72610149e-01 4.21999411e-04 6.22870811e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.039775720 -0.000009309 -0.045507449 0.029093819 -0.000051351 0.049918725 -0.003954172 0.025441455 0.001757924 -0.004009240 -0.025428910 0.001727998 -0.054434009 0.000037154 -0.005835619 -0.009538190 -0.003486643 -0.000542375 -0.009507084 0.003586457 -0.000517098 -0.013231977 -0.000058414 -0.002115188 0.004610031 0.005756252 0.000109556 0.004631858 -0.005667904 0.000174126 0.000472670 0.006556244 0.000038316 0.000433760 -0.006596296 0.000032375 -0.006501883 0.000015011 -0.000910695 0.007607724 0.001487866 0.004042706 0.007527015 0.003068788 -0.002350192 -0.004041125 0.001841656 -0.000828474 0.007545298 -0.003098564 -0.002394782 0.007602918 -0.001499864 0.004032223 -0.004083134 -0.001893630 -0.000832077 0.054434009 0.014679420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -439.561605983659 -439.562116565444 -0.000510581786 -439.561907611934 0.000208953510 -439.562182338741 -0.000274726807 -439.562229654577 -0.000047315836 -439.562230626354 -0.000000971777 -439.562138627261 0.000091999093 -439.562138825423 -0.000000198162 -439.562138733145 0.000000092278 -439.562138844342 -0.000000111197 -439.562138853474 -0.000000009132 -439.562138853751 -0.000000000277 -439.562138853831 -0.000000000080 -439.562138853835 -0.000000000004 -439.562138854 14 4.374126458372e+02 -2.002671877133e+03 6.361454265715e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25690981. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 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 -18.833345 -14.118398 -9.939752 -9.933392 -9.933307 -9.914932 -9.913679 -9.913634 -9.900990 -9.900895 -1.061388 -0.803872 -0.725136 -0.723525 -0.664037 -0.624868 -0.611954 -0.535886 -0.526566 -0.462721 -0.446497 -0.425343 -0.399628 -0.387858 -0.386397 -0.375132 -0.370985 -0.368242 -0.363269 -0.339418 -0.319833 -0.313565 -0.313046 -0.229478 -0.225825 -0.188321 -0.159393 -0.048680 -0.043288 0.076854 0.081750 0.098427 0.102961 0.128331 0.135782 0.139563 0.143781 0.153087 0.161481 0.167056 0.172693 0.177964 0.207783 0.226895 0.233741 0.240229 0.245216 0.250316 0.252673 0.289934 0.297108 0.304900 0.337289 0.354523 0.363155 0.363907 0.378367 0.385169 0.394281 0.402912 0.417042 0.425480 0.435558 0.439531 0.445954 0.480987 0.507638 0.521657 0.559584 0.579696 0.609464 0.616064 0.632253 0.645595 0.672770 0.686037 0.731047 0.751388 0.799724 0.803229 0.886478 0.895941 0.948194 0.950958 0.998398 1.045173 1.071481 1.077182 1.090902 1.148160 1.152092 1.170070 1.214612 1.240495 1.308798 1.336442 1.439853 1.657082 22.282789 22.537299 22.575577 22.611950 22.629784 22.674123 22.676039 22.790304 31.388921 41.464499 29.116471 22.047338 15.951347 15.955243 15.956125 15.955725 15.954700 15.955467 15.955882 15.955919 2.625364 1.582220 1.823910 1.506612 1.693617 1.513641 1.771683 1.455596 1.751478 1.704714 1.328742 1.567418 1.216090 1.402599 1.869184 0.961716 1.314336 1.179825 1.491898 1.175340 1.440404 1.466005 1.088933 1.363198 1.185361 2.422223 2.523280 1.497869 1.441815 1.502337 1.767680 1.056886 1.139010 1.088580 1.232967 2.069555 1.170428 1.111238 0.969104 0.907555 1.047413 1.746305 1.385736 1.784039 1.025322 1.468715 1.126512 1.397090 1.765395 1.720959 1.338377 1.304166 2.016290 1.532106 2.605784 1.961446 1.646418 1.825741 1.529849 1.941101 2.180189 1.696604 1.994543 1.920724 1.664006 2.449852 2.246389 2.247032 1.990302 1.878212 2.166110 3.256866 2.351979 2.237290 2.539390 2.164232 2.432163 2.387172 2.442219 2.332123 3.101453 3.095078 2.998243 3.041827 2.952151 2.723810 2.569535 2.700820 2.557787 2.873151 2.641774 2.866539 2.611139 2.617429 2.656678 3.833808 2.956025 5.077994 57.411426 57.409734 57.412311 57.400285 57.391247 57.388006 57.397898 57.385689 80.066349 105.844665 4.374126458372D+02 PT546.400S 2017-07-25T22:05:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H H H H H H H -0.159365 0.030237 0.372270 0.372222 -0.044026 -0.441688 -0.441708 -0.221585 -0.817536 -0.817525 0.248132 0.248156 0.235605 0.244131 0.243525 0.230730 0.243562 0.244102 0.230761 0.00000 -9.91493 -9.91368 -9.91363 -9.90099 -9.90090 -1.06139 -0.80387 -0.72514 -0.72352 -0.66404 -0.62487 -0.61195 -0.53589 -0.52657 -0.46272 -0.44650 -0.42534 -0.39963 -0.38786 -0.38640 -0.37513 -0.37098 -0.36824 -0.36327 -0.33942 -0.31983 -0.31357 -0.31305 -0.22948 -0.22583 -0.18832 -0.15939 -0.04868 -0.04329 0.07685 0.08175 0.09843 0.10296 0.12833 0.13578 0.13956 0.14378 0.15309 0.16148 0.16706 0.17269 0.17796 0.20778 0.22690 0.23374 0.24023 0.24522 0.25032 0.25267 0.28993 0.29711 0.30490 0.33729 0.35452 0.36316 0.36391 0.37837 0.38517 0.39428 0.40291 0.41704 0.42548 0.43556 0.43953 0.44595 0.48099 0.50764 0.52166 0.55958 0.57970 0.60946 0.61606 0.63225 0.64560 0.67277 0.68604 0.73105 0.75139 0.79972 0.80323 0.88648 0.89594 0.94819 0.95096 0.99840 1.04517 1.07148 1.07718 1.09090 1.14816 1.15209 1.17007 1.21461 1.24050 1.30880 1.33644 1.43985 1.65708 22.28279 22.53730 22.57558 22.61195 22.62978 22.67412 22.67604 22.79030 31.38892 41.46450 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 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 -18.83334 -14.11840 -9.93975 -9.93339 -9.93331 -9.91493 -9.91368 -9.91363 -9.90099 -9.90090 -1.06139 -0.80387 -0.72514 -0.72352 -0.66404 -0.62487 -0.61195 -0.53589 -0.52657 -0.46272 -0.44650 -0.42534 -0.39963 -0.38786 -0.38640 -0.37513 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 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 1.13280 0.85876 1.00151 0.92340 1.26447 0.84651 1.15361 0.38076 0.31938 0.28474 1.16041 0.82957 0.95205 0.88124 0.94520 0.66400 1.07667 0.10723 0.19090 0.19163 1.17440 0.81398 0.75798 0.38035 0.91397 0.89367 0.77075 -0.12512 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0.226611 0.00000 -9.50253586e-01 -6.08915086e-03 6.73688553e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4153 -0.0155 0.0171 2.4154 -61.7482 -49.1416 -63.1584 -0.0458 1.1148 0.0976 -3.7321 8.8745 -5.1423 -0.0458 1.1148 0.0976 -33.0582 -0.2369 -2.2987 0.0162 -0.2674 -2.9889 4.5435 -0.0875 -0.7254 0.2494 -889.3613 -847.9149 -104.2743 -2.4057 0.7657 -1.6450 0.3921 -17.2847 0.6529 -271.6613 -178.6146 -169.6086 0.7689 -3.9573 -0.6075 0 -439.5621389 7.731E-9 7.462E-4 -2.7747354,6.5979408,-3.8232054,-0.0340248,0.8288609,0.0725317 C01 [X(C8H9N1O1)] -0.9502536 -0.0060892 0.0067369 @ 0.000914189 0.000942715 -0.000986138 -0.003025118 -0.001532489 0.000691289 -0.001013560 0.000928302 -0.000573550 -0.001083994 -0.000948462 0.000581904 0.003316899 0.000450682 0.000272391 0.000154797 -0.000386352 0.000212995 0.000165633 0.000392710 0.000097147 -0.000288228 -0.000003783 -0.000194043 0.000296141 0.000248078 -0.000022611 0.000242631 -0.000141122 -0.000042452 0.000055883 0.000222510 0.000042232 0.000070393 -0.000228285 -0.000027110 -0.000077144 0.000002751 -0.000006753 0.000161603 -0.000052511 0.000034502 0.000135821 -0.000007322 -0.000025260 -0.000214834 0.000037089 0.000000193 0.000163551 -0.000057064 -0.000062725 0.000238814 0.000191500 0.000026883 -0.000213477 -0.000058947 -0.000018894 126.0917 AuxInfo=1/0/N:9,10,8,6,7,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:19O1N2C3C3C3C3C3C3CCHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s6s7;s3;s4;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000100300 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:9,10,8,6,7,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:19O1N2C3C3C3C3C3C3CCHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s6s7;s3;s4;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17351.inp" -scrdir="/scratch/" chk=000100300-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 000100300 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 0 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 (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| 0.003330 0.000752 0.069195 0.024512 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.225779e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 489.5516663932 118 276 118 36 36 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,10,8,6,7,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:19O1N2C3C3C3C3C3C3CCHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s6s7;s3;s4;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.273534 0.000000 3.189261 2.500992 0.000000 3.223861 2.498721 2.497696 0.000000 2.330660 1.496219 1.417866 1.417676 0.000000 4.470255 3.784721 1.416393 2.849490 2.419676 0.000000 4.494140 3.783401 2.849838 1.416338 2.419737 2.448054 0.000000 4.999144 4.284489 2.460848 2.460614 2.791406 1.412107 1.412102 0.000000 3.369944 2.916992 1.518117 3.883536 2.559778 2.560163 4.367893 3.858930 0.000000 3.434993 2.911689 3.882898 1.517956 2.558714 4.367374 2.560457 3.858930 5.114691 0.000000 5.294070 4.666373 2.170778 3.945399 3.415729 1.095918 3.440977 2.178606 2.760311 5.463289 0.000000 5.329549 4.664398 3.945750 2.170784 3.415738 3.441046 1.095919 2.178707 5.463811 2.761048 4.346115 0.000000 6.076493 5.379267 3.449514 3.449336 3.886550 2.176144 2.176152 1.095145 4.734877 4.735140 2.507439 2.507617 0.000000 3.360219 2.753077 2.181970 4.203732 2.840809 3.340072 4.879942 4.541714 1.106070 5.258924 3.604777 5.955426 5.459661 0.000000 3.044636 3.037152 2.181009 4.277419 2.941105 3.246459 4.879228 4.472682 1.105931 5.379657 3.451381 5.955119 5.358918 1.777823 0.000000 4.459678 3.995998 2.170067 4.664362 3.465334 2.659317 4.876648 4.067243 1.102222 6.010048 2.401366 5.952474 4.751528 1.787728 1.783538 0.000000 3.122825 3.033889 4.277219 2.181125 2.941057 4.878800 3.245213 4.471798 5.380753 1.105999 5.954956 3.449337 5.357936 5.584340 5.420357 6.338446 0.000000 3.422008 2.743798 4.201272 2.181212 2.837604 4.878299 3.341410 4.541888 5.256408 1.106113 5.953483 3.607976 5.460550 5.165438 5.579698 6.199921 1.777700 0.000000 4.525849 3.990614 4.664429 2.170255 3.464679 4.877089 2.660713 4.068430 6.010452 1.102236 5.952922 2.403648 4.753178 6.201902 6.338365 6.825085 1.783535 1.788172 0.000000 C8H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:9,10,8,6,7,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:19O1N2C3C3C3C3C3C3CCHHHHHHHHH/rB:s1;;;s2s3s4;s3;s4;s6s7;s3;s4;s6;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 1.6566903 1.4745156 0.8141174 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= 3081 NPrTT= 15813 LenC2= 2987 LenP2D= 10876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 6.39D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -439.355909639344 -439.363367362982 -0.007457723637 -437.430556061570 1.932811301412 -439.302351205886 -1.871795144316 -439.392846182390 -0.090494976504 -439.543285584015 -0.150439401625 -439.560599528217 -0.017313944202 -439.561635765014 -0.001036236797 -439.562074770834 -0.000439005820 -439.562112529947 -0.000037759113 -439.562127225739 -0.000014695792 -439.562134677671 -0.000007451932 -439.562138620241 -0.000003942570 -439.562126965770 0.000011654472 -439.562126713156 0.000000252614 -439.562127049702 -0.000000336546 -439.562127091843 -0.000000042141 -439.562127106262 -0.000000014419 -439.562127108126 -0.000000001864 -439.562127108174 -0.000000000048 -439.562127108187 -0.000000000013 -439.562127108 21 4.374127568703e+02 -2.002672141846e+03 6.361455914741e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25691177. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25687349. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.92D-15 1.67D-09 XBig12= 2.30D+02 8.29D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.92D-15 1.67D-09 XBig12= 7.09D+01 3.30D+00. 57 vectors produced by pass 2 Test12= 4.92D-15 1.67D-09 XBig12= 3.68D-01 9.32D-02. 57 vectors produced by pass 3 Test12= 4.92D-15 1.67D-09 XBig12= 3.89D-04 3.49D-03. 38 vectors produced by pass 4 Test12= 4.92D-15 1.67D-09 XBig12= 5.03D-08 2.23D-05. 5 vectors produced by pass 5 Test12= 4.92D-15 1.67D-09 XBig12= 4.93D-12 3.77D-07. 1 vectors produced by pass 6 Test12= 4.92D-15 1.67D-09 XBig12= 1.16D-15 4.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 272 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.422 -1.525 110.576 -0.398 0.203 52.440 228.498 -9.148 202.863 4.572 -0.915 94.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT515.600S 2017-07-25T22:08:24.000+02:00 -18.83334 -14.11839 -9.93975 -9.93338 -9.93330 -9.91493 -9.91367 -9.91363 -9.90099 -9.90089 -1.06139 -0.80387 -0.72513 -0.72352 -0.66404 -0.62487 -0.61195 -0.53588 -0.52656 -0.46272 -0.44649 -0.42534 -0.39963 -0.38786 -0.38639 -0.37513 -0.37098 -0.36824 -0.36327 -0.33942 -0.31983 -0.31356 -0.31304 -0.22948 -0.22582 -0.18832 -0.15939 -0.04868 -0.04329 0.07686 0.08175 0.09843 0.10296 0.12833 0.13579 0.13956 0.14377 0.15309 0.16149 0.16706 0.17269 0.17797 0.20779 0.22689 0.23374 0.24025 0.24522 0.25032 0.25267 0.28994 0.29719 0.30492 0.33729 0.35454 0.36315 0.36392 0.37841 0.38518 0.39429 0.40295 0.41706 0.42548 0.43561 0.43954 0.44598 0.48099 0.50763 0.52166 0.55954 0.57969 0.60950 0.61607 0.63225 0.64562 0.67277 0.68599 0.73105 0.75139 0.79976 0.80323 0.88648 0.89594 0.94819 0.95097 0.99843 1.04519 1.07149 1.07722 1.09091 1.14818 1.15212 1.17014 1.21461 1.24049 1.30880 1.33643 1.43987 1.65708 22.28279 22.53730 22.57558 22.61195 22.62979 22.67413 22.67604 22.79031 31.38892 41.46450 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C H H H H H H H H H -0.165956 0.001098 0.365496 0.362960 -0.042447 -0.416026 -0.415563 -0.219134 -0.808528 -0.807390 0.239461 0.239542 0.229774 0.243263 0.248588 0.226745 0.246870 0.244627 0.226619 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.165956 0.001098 0.365496 0.362960 -0.042447 -0.176565 -0.176020 0.010640 -0.089931 -0.089275 0.00000 9.01095239e-01 -3.00401125e-01 2.79720376e-02 1.15422181e+02 -1.52538173e+00 1.10575672e+02 -3.98401922e-01 2.03437404e-01 5.24396557e+01 -217.0549 -18.5834 -11.7273 -0.0010 -0.0007 0.0005 5.1091 106.7618 112.9811 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 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 -217.0501 106.7566 112.9463 117.3733 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