Gaussian 09 GINC-KIMIK2033 CBGUSER 000018534 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 171.09046099999995 0 1 AuxInfo=1/0/N:10,7,8,9,6,3,4,5,2,1/E:(2,3,4)(6,7,8)/CRV:9.4,10.1/rA:19S1P4OOOCCCCCHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s4s6;s5s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32465.inp" -scrdir="/scratch/" chk=000018534.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 000018534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 31 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1 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 R20 1 2 2 2 3 4 5 6 6 6 6 7 7 8 8 9 9 10 10 10 2 3 4 5 7 8 9 7 8 9 10 11 12 13 14 15 16 17 18 19 1.9338 1.6259 1.6259 1.6259 1.4288 1.4289 1.4289 1.5461 1.5462 1.5461 1.528 1.0953 1.0952 1.0952 1.0951 1.0951 1.0952 1.0955 1.0955 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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 3 3 4 2 2 2 7 7 7 8 8 9 3 3 3 6 6 11 4 4 4 6 6 13 5 5 5 6 6 15 6 6 6 17 17 18 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 5 4 5 5 7 8 9 8 9 10 9 10 10 6 11 12 11 12 12 6 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 116.8215 116.8256 116.823 101.2173 101.2218 101.2201 116.6462 116.6473 116.6424 108.2331 108.2389 110.6843 108.2295 110.6749 110.6866 110.8615 107.8071 107.8129 111.114 111.1239 107.9749 110.856 107.8046 107.808 111.1215 111.1242 107.9798 110.8624 107.804 107.8011 111.1272 111.121 107.9779 111.1307 111.1242 111.1239 107.7712 107.765 107.7637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 8 8 8 9 9 9 6 11 12 6 13 14 6 15 16 3 11 12 3 11 12 3 11 12 4 13 14 4 13 14 4 13 14 5 15 16 5 15 16 5 15 16 17 18 19 17 18 19 17 18 19 -179.9813 -51.9713 52.0085 -179.9808 52.0119 -51.9693 -179.9801 -51.9709 52.0067 -0.0338 -121.8572 121.8054 -0.0364 -121.864 121.7966 -0.0265 -121.8647 121.8021 58.5658 178.4322 -61.3143 -58.521 61.3454 -178.4011 -179.9867 -60.1203 60.1332 -58.5241 61.3403 -178.3947 58.5688 178.4333 -61.3017 -179.9774 -60.1129 60.1521 58.5554 178.4271 -61.3087 -58.5338 61.3379 -178.3978 -179.9804 -60.1086 60.1556 60.0049 -179.9877 -59.9944 -179.999 -59.9917 60.0017 -60.006 60.0013 179.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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= 3741 NPrTT= 18001 LenC2= 3569 LenP2D= 12136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.08D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00396 0.00992 0.01181 0.01182 0.04100 0.04341 0.04343 0.05122 0.05384 0.05386 0.05518 0.05522 0.05843 0.05843 0.07568 0.08912 0.08919 0.11474 0.11581 0.11827 0.11828 0.12152 0.12159 0.13391 0.13395 0.15901 0.16000 0.16000 0.17925 0.19927 0.19932 0.22505 0.27156 0.27161 0.29686 0.31774 0.34169 0.34178 0.34182 0.34213 0.34214 0.34216 0.34224 0.34230 0.34406 0.36240 0.36245 0.42849 0.43555 0.44052 0.44056 RFO step: Lambda=-7.98396965D-06. 1 2 3 0.00072636 0.00000157 0.00000000 0.00000188 0.00000133 0.00000133 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.82509 3.30969 3.30953 3.30927 2.83325 2.83316 2.83295 2.94010 2.93993 2.93959 2.91561 2.08982 2.08987 2.08981 2.08979 2.08979 2.08974 2.08908 2.08911 2.08901 2.04709 2.04711 2.04663 1.75608 1.75701 1.75708 1.98720 1.98716 1.98745 1.91065 1.91165 1.91012 1.91164 1.90993 1.90981 1.96959 1.85790 1.85838 1.93167 1.93079 1.91250 1.96972 1.85830 1.85812 1.93076 1.93126 1.91270 1.96957 1.85778 1.85782 1.93151 1.93159 1.91252 1.93944 1.93929 1.93980 1.88067 1.88105 1.88096 -3.14158 -0.89998 0.89988 -3.14045 0.90115 -0.89865 -3.14103 -0.89900 0.90005 -0.00080 -2.12305 2.12068 -0.00125 -2.12272 2.12071 -0.00096 -2.12291 2.12112 1.04888 3.12887 -1.03111 -1.04738 1.03261 -3.12737 -3.14108 -1.06109 1.06212 -1.04770 1.03226 -3.12776 1.04857 3.12853 -1.03149 -3.14104 -1.06108 1.06208 1.04846 3.12816 -1.03136 -1.04720 1.03251 -3.12701 -3.14085 -1.06114 1.06253 1.04939 -3.13987 -1.04535 -3.14012 -1.04620 1.04832 -1.04543 1.04849 -3.14017 -0.00062 -0.00034 -0.00034 -0.00038 0.00044 0.00044 0.00043 -0.00053 -0.00052 -0.00052 0.00043 -0.00024 -0.00024 -0.00024 -0.00024 -0.00024 -0.00024 -0.00020 -0.00020 -0.00020 -0.00010 -0.00010 -0.00007 0.00012 0.00010 0.00010 -0.00017 -0.00017 -0.00016 0.00007 0.00006 -0.00007 0.00006 -0.00007 -0.00006 0.00002 -0.00015 -0.00015 0.00019 0.00020 -0.00014 0.00001 -0.00015 -0.00014 0.00020 0.00019 -0.00014 0.00001 -0.00015 -0.00015 0.00020 0.00020 -0.00014 -0.00011 -0.00010 -0.00010 0.00011 0.00011 0.00011 0.00002 -0.00007 0.00009 -0.00002 0.00008 -0.00008 0.00000 -0.00008 0.00009 -0.00001 -0.00016 0.00015 0.00000 -0.00016 0.00015 0.00000 -0.00016 0.00015 0.00008 0.00004 0.00012 -0.00007 -0.00012 -0.00003 0.00000 -0.00004 0.00004 -0.00007 -0.00012 -0.00003 0.00008 0.00003 0.00012 0.00000 -0.00004 0.00004 0.00008 0.00004 0.00012 -0.00008 -0.00012 -0.00004 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00098 0.00146 0.00146 0.00144 0.00097 0.00096 0.00096 -0.00134 -0.00134 -0.00137 0.00043 -0.00046 -0.00045 -0.00045 -0.00046 -0.00046 -0.00046 -0.00033 -0.00033 -0.00033 -0.00017 -0.00017 -0.00014 0.00022 0.00019 0.00018 -0.00101 -0.00101 -0.00101 0.00036 0.00034 -0.00033 0.00033 -0.00033 -0.00036 0.00051 -0.00046 -0.00048 0.00001 0.00001 0.00040 0.00051 -0.00048 -0.00047 0.00001 0.00001 0.00039 0.00052 -0.00048 -0.00048 0.00002 0.00001 0.00039 -0.00004 -0.00003 -0.00003 0.00003 0.00004 0.00004 0.00004 -0.00011 0.00018 0.00000 0.00015 -0.00014 0.00001 -0.00014 0.00017 -0.00004 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00044 0.00019 0.00070 -0.00039 -0.00064 -0.00013 0.00004 -0.00020 0.00031 -0.00039 -0.00066 -0.00015 0.00044 0.00018 0.00069 0.00000 -0.00026 0.00024 0.00043 0.00018 0.00069 -0.00041 -0.00067 -0.00015 0.00001 -0.00024 0.00028 0.00008 0.00007 0.00008 0.00012 0.00011 0.00011 0.00009 0.00008 0.00009 -0.00193 -0.00129 -0.00129 -0.00138 0.00081 0.00081 0.00082 -0.00114 -0.00111 -0.00106 0.00137 -0.00037 -0.00036 -0.00036 -0.00038 -0.00038 -0.00036 -0.00035 -0.00035 -0.00034 -0.00047 -0.00046 -0.00023 0.00059 0.00042 0.00043 -0.00024 -0.00022 -0.00025 0.00086 0.00086 -0.00087 0.00082 -0.00085 -0.00082 -0.00099 -0.00104 -0.00098 0.00190 0.00199 -0.00114 -0.00102 -0.00102 -0.00099 0.00200 0.00192 -0.00114 -0.00098 -0.00104 -0.00099 0.00195 0.00198 -0.00117 -0.00069 -0.00068 -0.00069 0.00073 0.00072 0.00073 0.00046 0.00004 0.00072 -0.00009 0.00034 -0.00034 0.00016 -0.00026 0.00056 -0.00050 -0.00156 0.00071 -0.00016 -0.00133 0.00094 -0.00027 -0.00141 0.00092 0.00136 0.00069 0.00188 -0.00070 -0.00137 -0.00018 0.00032 -0.00035 0.00084 -0.00095 -0.00155 -0.00035 0.00113 0.00053 0.00173 0.00010 -0.00050 0.00071 0.00119 0.00056 0.00174 -0.00089 -0.00152 -0.00035 0.00014 -0.00048 0.00069 0.00005 0.00006 0.00007 0.00006 0.00006 0.00007 0.00004 0.00005 0.00006 -0.00095 0.00017 0.00017 0.00007 0.00178 0.00177 0.00178 -0.00248 -0.00245 -0.00243 0.00180 -0.00083 -0.00082 -0.00081 -0.00083 -0.00084 -0.00082 -0.00068 -0.00068 -0.00067 -0.00064 -0.00062 -0.00036 0.00081 0.00061 0.00061 -0.00125 -0.00123 -0.00126 0.00121 0.00119 -0.00120 0.00115 -0.00118 -0.00118 -0.00048 -0.00151 -0.00146 0.00191 0.00200 -0.00075 -0.00051 -0.00150 -0.00145 0.00201 0.00193 -0.00075 -0.00046 -0.00152 -0.00147 0.00197 0.00199 -0.00078 -0.00073 -0.00071 -0.00072 0.00076 0.00076 0.00077 0.00050 -0.00007 0.00090 -0.00009 0.00049 -0.00048 0.00018 -0.00040 0.00073 -0.00054 -0.00161 0.00067 -0.00018 -0.00136 0.00092 -0.00030 -0.00144 0.00089 0.00180 0.00088 0.00259 -0.00109 -0.00201 -0.00030 0.00036 -0.00055 0.00115 -0.00135 -0.00221 -0.00050 0.00157 0.00071 0.00242 0.00010 -0.00076 0.00095 0.00162 0.00074 0.00243 -0.00131 -0.00219 -0.00050 0.00016 -0.00072 0.00097 0.00014 0.00013 0.00015 0.00017 0.00017 0.00018 0.00013 0.00013 0.00015 3.82414 3.30985 3.30971 3.30934 2.83503 2.83493 2.83473 2.93762 2.93748 2.93716 2.91741 2.08899 2.08905 2.08899 2.08896 2.08895 2.08893 2.08840 2.08842 2.08834 2.04645 2.04649 2.04627 1.75689 1.75762 1.75769 1.98595 1.98593 1.98619 1.91186 1.91284 1.90892 1.91278 1.90875 1.90863 1.96912 1.85640 1.85692 1.93358 1.93278 1.91176 1.96921 1.85680 1.85666 1.93277 1.93319 1.91195 1.96911 1.85626 1.85635 1.93348 1.93358 1.91173 1.93871 1.93857 1.93908 1.88143 1.88181 1.88173 -3.14108 -0.90005 0.90078 -3.14055 0.90164 -0.89913 -3.14085 -0.89940 0.90078 -0.00134 -2.12466 2.12135 -0.00143 -2.12408 2.12164 -0.00126 -2.12435 2.12202 1.05067 3.12975 -1.02852 -1.04848 1.03060 -3.12767 -3.14072 -1.06164 1.06327 -1.04904 1.03005 -3.12825 1.05014 3.12923 -1.02907 -3.14094 -1.06185 1.06304 1.05008 3.12891 -1.02892 -1.04851 1.03032 -3.12751 -3.14069 -1.06186 1.06349 1.04953 -3.13974 -1.04520 -3.13995 -1.04603 1.04851 -1.04529 1.04862 -3.14002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000619 0.000183 0.002761 0.000726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.461190e-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 1 2 2 2 3 4 5 6 6 6 6 7 7 8 8 9 9 10 10 10 2 3 4 5 7 8 9 7 8 9 10 11 12 13 14 15 16 17 18 19 2.0242 1.7514 1.7513 1.7512 1.4993 1.4992 1.4991 1.5558 1.5557 1.5556 1.5429 1.1059 1.1059 1.1059 1.1059 1.1059 1.1058 1.1055 1.1055 1.1055 -DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 3 3 4 2 2 2 7 7 7 8 8 9 3 3 3 6 6 11 4 4 4 6 6 13 5 5 5 6 6 15 6 6 6 17 17 18 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 5 4 5 5 7 8 9 8 9 10 9 10 10 6 11 12 11 12 12 6 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 117.2896 117.291 117.2635 100.616 100.6692 100.6734 113.8583 113.8558 113.8726 109.4723 109.5294 109.4416 109.5287 109.4308 109.4243 112.8495 106.4499 106.4771 110.6765 110.6259 109.5783 112.8567 106.4727 106.4622 110.6246 110.653 109.5895 112.8479 106.4431 106.4452 110.6672 110.672 109.5791 111.1217 111.1129 111.1423 107.7547 107.7764 107.771 -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 = -0.0002|-DE/DX = -0.0002|-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|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 8 8 8 9 9 9 6 11 12 6 13 14 6 15 16 3 11 12 3 11 12 3 11 12 4 13 14 4 13 14 4 13 14 5 15 16 5 15 16 5 15 16 17 18 19 17 18 19 17 18 -179.9992 -51.565 51.5592 -179.9347 51.632 -51.4888 -179.9675 -51.5091 51.5688 -0.0456 -121.6417 121.5061 -0.0716 -121.6231 121.508 -0.055 -121.634 121.5314 60.0962 179.2708 -59.0781 -60.0106 59.164 -179.1849 -179.9707 -60.7961 60.855 -60.0285 59.1441 -179.2074 60.0787 179.2514 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104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74112 1.22725 0.97839 1.00866 1.09100 0.90287 1.78466 1.80536 1.80536 0.21339 0.20999 0.20999 0.52964 0.78399 0.78398 0.29349 0.87644 0.87643 0.74225 1.22733 0.95294 1.02738 1.05061 0.34349 1.83656 1.82869 1.82869 0.15986 0.16639 0.16639 0.69418 0.53892 0.53893 0.28233 0.36504 0.36503 1.13224 0.85946 0.92834 0.92818 1.01041 1.16046 1.31163 0.23729 0.36491 0.49804 1.13224 0.85946 0.92834 0.92821 1.01039 1.31019 1.16190 0.23734 0.49678 0.36619 1.13224 0.85946 0.92834 0.92824 1.01038 1.23748 1.23463 0.23733 0.43270 0.43015 1.17426 0.81406 0.71726 0.50489 0.88663 0.86182 0.86180 0.16756 0.03418 0.03425 1.17436 0.81409 0.74518 0.58589 0.69614 0.92188 0.99078 0.04042 0.08294 0.19394 1.17436 0.81409 0.74521 0.58586 0.69608 0.99014 0.92256 0.04043 0.19282 0.08406 1.17436 0.81409 0.74520 0.58588 0.69609 0.95707 0.95567 0.04043 0.13956 0.13737 1.17418 0.81427 0.72193 0.72304 0.85681 0.93908 0.93908 0.12958 0.22090 0.22094 0.51823 0.25300 0.51824 0.25294 0.51824 0.25294 0.51830 0.25286 0.51828 0.25286 0.51823 0.25296 0.51186 0.25796 0.51186 0.25797 0.51182 0.25805 -8.1585 0.0006 0.0000 8.1585 -80.2265 -75.3182 -75.3188 -0.0002 0.0006 -0.0005 -3.2720 1.6363 1.6357 -0.0002 0.0006 -0.0005 -120.3230 3.9249 3.7269 -41.8880 0.0012 -0.0016 -41.8876 -3.9179 -3.7300 0.0005 -1710.0557 -341.7271 -341.7186 0.0109 -0.0025 2.3112 -0.0001 2.1949 -0.0021 -337.4870 -337.4838 -113.9085 -0.0028 -2.1968 -2.2988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.09046099999995 AuxInfo=1/0/N:10,7,8,9,6,3,4,5,2,1/E:(2,3,4)(6,7,8)/CRV:9.4,10.1/rA:19S1P4OOOCCCCCHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s4s6;s5s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.024150 0.000000 3.227291 1.751411 0.000000 3.227249 1.751330 2.695320 0.000000 3.226666 1.751192 2.696252 2.696272 0.000000 4.841009 2.816859 2.545603 2.545591 2.545220 0.000000 4.565765 2.727550 1.499294 3.015580 3.016792 1.555834 0.000000 4.565650 2.727400 3.016189 1.499241 3.015999 1.555744 2.540611 0.000000 4.565305 2.727451 3.016376 3.017084 1.499133 1.555563 2.541357 2.541273 0.000000 6.383883 4.359733 3.882883 3.882722 3.882347 1.542874 2.529634 2.529392 2.529142 0.000000 5.160884 3.439140 2.099977 4.024388 3.366868 2.204232 1.105885 3.511790 2.783446 2.787323 0.000000 5.160565 3.438451 2.100357 3.363570 4.024755 2.203608 1.105912 2.780972 3.511903 2.787054 1.807117 0.000000 5.161360 3.439100 3.365448 2.100229 4.024475 2.203487 2.781454 1.105879 3.511798 2.786243 3.804532 2.563219 0.000000 5.159880 3.438137 4.024377 2.100083 3.364584 2.203842 3.511604 1.105870 2.782465 2.787141 4.372590 3.804339 1.807202 0.000000 5.160326 3.438876 4.024872 3.366925 2.099738 2.203864 3.512248 2.783109 1.105871 2.786624 3.806536 4.372340 3.805909 2.566019 0.000000 5.159442 3.438125 3.365004 4.025052 2.099746 2.203905 2.782702 3.512165 1.105844 2.787340 2.566567 3.805945 4.372251 3.805924 1.807059 0.000000 6.860177 4.868606 4.187261 4.726758 4.185712 2.198140 2.784928 3.505340 2.782557 1.105491 2.585378 3.148962 3.805709 3.805802 3.145257 2.583340 0.000000 6.859848 4.868311 4.726733 4.186130 4.186151 2.198042 3.505493 2.783032 2.783873 1.105508 3.806868 3.805572 3.145520 2.583363 2.583954 3.148403 1.785950 0.000000 6.860750 4.868950 4.186547 4.186975 4.726586 2.198373 2.783322 2.784455 3.505226 1.105455 3.146027 2.583353 2.583943 3.148323 3.806186 3.806048 1.786154 1.786107 0.000000 2.2347653 0.6895526 0.6894656 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= 130 130 130 130 130 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 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= 18001 LenC2= 3532 LenP2D= 11956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.66D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 129 129 129 129 129 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1159.91080317456 -1159.98043030200 -0.069627127437 -1160.17423232211 -0.193802020108 -1160.17392196929 0.000310352817 -1160.17829481687 -0.004372847578 -1160.17837455525 -0.000079738385 -1160.17841957319 -0.000045017935 -1160.17842596795 -0.000006394760 -1160.17842622351 -0.000000255561 -1160.17842619554 0.000000027974 -1160.17842632473 -0.000000129196 -1160.17842633430 -0.000000009572 -1160.17842633442 -0.000000000119 -1160.17842633444 -0.000000000014 -1160.17842633443 0.000000000010 -1160.17842633 15 1.157442874061e+03 -4.390263119921e+03 1.248576251662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.20979969e+00 2.25147259e-04 -4.53424655e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 15 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.045162316 0.000030688 0.000029706 0.059615006 0.000064161 0.000034319 0.004442583 -0.056876455 0.014658621 0.004387573 0.015566103 -0.056623838 0.004407905 0.041166350 0.041832597 -0.008503621 0.000130836 -0.000017374 -0.028045611 -0.003203039 0.000803088 -0.027934899 0.000734889 -0.003137228 -0.027943870 0.002257170 0.002455548 0.001422399 -0.000089445 -0.000068599 -0.003291114 -0.001117867 0.006780122 -0.003348702 -0.004219472 -0.005407592 -0.003345527 -0.005334682 -0.004295529 -0.003331396 0.006881362 -0.000991434 -0.003348792 0.006480569 -0.002462815 -0.003315130 -0.002541236 0.006360771 -0.002345287 -0.001521440 0.005563721 -0.002347048 0.005596027 -0.001442720 -0.002336785 -0.004004520 -0.004071365 0.059615006 0.018217181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1160.21166481218 -1160.21174484491 -0.000080032730 -1160.21164087904 0.000103965878 -1160.21182743749 -0.000186558457 -1160.21183459306 -0.000007155571 -1160.21183471685 -0.000000123789 -1160.21183473165 -0.000000014793 -1160.21183473184 -0.000000000197 -1160.21183473186 -0.000000000018 -1160.21183473185 0.000000000006 -1160.21183473 10 1.156104518530e+03 -4.322677306261e+03 1.215910130888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.073393 -76.516661 -18.802942 -18.802915 -18.802900 -9.982980 -9.982975 -9.982967 -9.969023 -9.932784 -7.674080 -6.486026 -5.701576 -5.685973 -5.685970 -4.702274 -4.702127 -4.702125 -0.994779 -0.935254 -0.935148 -0.792382 -0.702013 -0.647711 -0.647640 -0.647543 -0.583954 -0.491313 -0.491226 -0.482652 -0.439684 -0.433831 -0.433781 -0.397050 -0.394247 -0.394212 -0.369448 -0.369357 -0.361898 -0.328607 -0.314541 -0.314535 -0.260857 -0.260803 -0.242662 -0.221398 -0.221391 -0.089917 -0.024360 -0.024277 0.022835 0.041111 0.053284 0.064313 0.064380 0.098115 0.098144 0.110652 0.120944 0.120989 0.123966 0.150436 0.170664 0.170764 0.190328 0.190348 0.198914 0.243043 0.243129 0.289117 0.293508 0.293664 0.322404 0.322440 0.343058 0.358656 0.374141 0.374186 0.383316 0.418024 0.418052 0.451719 0.451814 0.468681 0.483812 0.535382 0.569637 0.569733 0.582342 0.673135 0.684815 0.684830 0.789462 0.793915 0.852592 0.852615 0.891747 0.906343 0.917034 0.917088 0.974313 0.974349 0.977296 1.008203 1.008271 1.060229 1.124277 1.135751 1.135799 1.175855 1.185800 1.186023 1.239235 1.586888 1.587087 1.879674 4.595241 4.601774 4.601871 5.115264 5.115271 5.226261 6.114851 7.293154 22.447030 22.543369 22.543381 22.587650 22.613346 41.442222 41.442286 41.607201 166.451868 191.473081 121.096193 106.133203 29.116806 29.117230 29.117693 15.958367 15.958377 15.959394 15.958527 15.956189 18.392723 15.609204 17.446545 17.470628 17.470631 14.670162 14.678550 14.678564 2.328402 2.690258 2.690467 1.534170 2.126961 1.757277 1.661667 1.655601 2.001350 1.458063 1.457766 1.738335 1.760996 1.436977 1.437515 1.222481 1.168467 1.168386 1.535582 1.536179 2.222885 2.116080 2.037795 2.037930 2.195133 2.195361 2.411097 1.840121 1.839969 3.176123 2.597809 2.597600 2.011734 2.140252 1.358143 2.210512 2.210193 1.260131 1.260061 1.130196 1.418772 1.418400 1.608978 1.966841 1.398779 1.398448 1.424735 1.424930 1.684725 1.192471 1.193601 1.681563 1.799170 1.798347 1.808541 1.809867 2.658539 2.706998 1.307607 1.307213 2.390115 2.473704 2.473371 2.036662 2.037480 1.187731 2.566501 2.436363 2.660859 2.660758 2.502584 2.758642 2.691777 2.691747 2.985685 2.522960 2.879181 2.879298 2.763554 3.084792 3.053009 3.052681 3.151478 3.151538 2.817903 2.677389 2.677517 2.931251 2.654195 2.645261 2.645319 3.139870 3.086289 3.086792 2.614777 4.750359 4.750587 5.657529 12.088365 11.471162 11.471219 13.821025 13.820988 13.678869 25.272470 29.465291 57.407073 57.397476 57.397489 57.398139 57.381333 105.849235 105.849214 105.837560 431.291795 494.981348 1.156104518530D+03 PT350.700S 2017-04-25T08:08:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O O C C C C C H H H H H H H H H -0.121991 0.884993 -0.430946 -0.431018 -0.430947 -0.056707 -0.245625 -0.245619 -0.245720 -0.739811 0.228770 0.228824 0.228816 0.228839 0.228857 0.228805 0.230184 0.230169 0.230127 0.00000 -9.98298 -9.98298 -9.98297 -9.96902 -9.93278 -7.67408 -6.48603 -5.70158 -5.68597 -5.68597 -4.70227 -4.70213 -4.70212 -0.99478 -0.93525 -0.93515 -0.79238 -0.70201 -0.64771 -0.64764 -0.64754 -0.58395 -0.49131 -0.49123 -0.48265 -0.43968 -0.43383 -0.43378 -0.39705 -0.39425 -0.39421 -0.36945 -0.36936 -0.36190 -0.32861 -0.31454 -0.31454 -0.26086 -0.26080 -0.24266 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9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74116 1.22718 0.97929 1.00824 1.10231 0.90442 1.78158 1.80550 1.80550 0.21421 0.21041 0.21041 0.47934 0.77965 0.77966 0.31295 0.90292 0.90292 0.74237 1.22715 0.95537 1.02590 1.06018 0.43388 1.83302 1.82664 1.82664 0.16173 0.16673 0.16673 0.63218 0.50897 0.50897 0.31181 0.36003 0.36001 1.13252 0.85921 0.95018 0.94787 0.97048 1.09826 1.30337 0.27064 0.40172 0.50455 1.13252 0.85921 0.95017 0.94787 0.97049 1.30151 1.10017 0.27061 0.50357 0.40267 1.13252 0.85921 0.95015 0.94785 0.97060 1.20274 1.19894 0.27056 0.45406 0.45211 1.17432 0.81406 0.71965 0.50732 0.87402 0.85707 0.85710 0.15124 0.03756 0.03746 1.17446 0.81408 0.74485 0.61568 0.67734 0.90970 0.97801 0.03576 0.09180 0.18925 1.17446 0.81408 0.74486 0.61560 0.67738 0.97734 0.91041 0.03575 0.18821 0.09275 1.17446 0.81408 0.74488 0.61563 0.67734 0.94463 0.94328 0.03576 0.14153 0.13962 1.17422 0.81428 0.72035 0.73006 0.84793 0.93352 0.93353 0.12097 0.22214 0.22220 0.51284 0.26580 0.51285 0.26591 0.51285 0.26589 0.51286 0.26585 0.51285 0.26578 0.51286 0.26574 0.50782 0.26337 0.50782 0.26341 0.50783 0.26338 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O O C C C C C H H H H H H H H H -0.147659 0.891715 -0.438802 -0.438791 -0.438754 -0.029806 -0.230945 -0.230851 -0.231210 -0.719192 0.221359 0.221244 0.221253 0.221295 0.221374 0.221395 0.228807 0.228775 0.228792 0.00000 -3.12235054e+00 4.88729770e-04 5.69295462e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9362 0.0012 0.0014 7.9362 -78.2050 -76.4334 -76.4341 0.0003 -0.0003 -0.0006 -1.1808 0.5908 0.5901 0.0003 -0.0003 -0.0006 -127.5940 4.6283 4.4199 -47.1709 -0.0138 -0.0123 -47.1708 -4.6649 -4.4408 -0.0070 -1832.9572 -366.7891 -366.7815 -0.1128 -0.0977 2.3455 -0.0602 2.2380 -0.0532 -365.9692 -365.9631 -122.2481 -0.0113 -2.3874 -2.5095 0 -1160.2118347 6.565E-9 4.97E-4 -0.8779225,0.4392325,0.43869,0.0001981,-0.0001997,-0.0004425 C01 [X(C5H9O3P1S1)] -3.1223505 0.0004887 0.0005693 @ -0.000619420 -0.000000426 -0.000000764 -0.000303063 0.000036511 0.000034683 0.000739870 0.000066265 0.000032862 0.000734075 -0.000003766 0.000060219 0.000728871 -0.000051779 -0.000073796 0.001882302 -0.000013809 0.000002430 -0.001323160 0.000672665 -0.000194455 -0.001319899 -0.000178505 0.000663941 -0.001326731 -0.000486591 -0.000494651 -0.000945480 -0.000003110 -0.000005581 0.000207195 -0.000127392 -0.000229117 0.000214274 -0.000004223 0.000264296 0.000215880 0.000259826 -0.000003489 0.000205089 -0.000234569 -0.000132109 0.000200191 -0.000136579 0.000228112 0.000196090 0.000233296 -0.000130227 0.000169611 0.000033541 -0.000151202 0.000169238 -0.000154942 0.000029040 0.000175067 0.000093586 0.000099808 171.09046099999995 AuxInfo=1/0/N:10,7,8,9,6,3,4,5,2,1/E:(2,3,4)(6,7,8)/CRV:9.4,10.1/rA:19S1P4OOOCCCCCHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s4s6;s5s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000018534 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H9O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.09046099999995 0 1 AuxInfo=1/0/N:10,7,8,9,6,3,4,5,2,1/E:(2,3,4)(6,7,8)/CRV:9.4,10.1/rA:19S1P4OOOCCCCCHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s4s6;s5s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-342.inp" -scrdir="/scratch/" chk=000018534-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 000018534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 31 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 1 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| 0.001770 0.000496 0.005206 0.001961 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.575542e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 790.4508632982 134 300 134 47 47 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 0 171.09046099999995 AuxInfo=1/0/N:10,7,8,9,6,3,4,5,2,1/E:(2,3,4)(6,7,8)/CRV:9.4,10.1/rA:19S1P4OOOCCCCCHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s4s6;s5s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.024150 0.000000 3.227291 1.751411 0.000000 3.227248 1.751330 2.695320 0.000000 3.226665 1.751191 2.696251 2.696271 0.000000 4.841009 2.816859 2.545603 2.545591 2.545220 0.000000 4.565764 2.727549 1.499294 3.015580 3.016791 1.555834 0.000000 4.565649 2.727399 3.016189 1.499241 3.015998 1.555744 2.540610 0.000000 4.565305 2.727451 3.016377 3.017085 1.499134 1.555564 2.541358 2.541273 0.000000 6.383883 4.359733 3.882884 3.882722 3.882347 1.542874 2.529634 2.529392 2.529142 0.000000 5.160883 3.439140 2.099977 4.024388 3.366869 2.204233 1.105885 3.511789 2.783447 2.787323 0.000000 5.160565 3.438452 2.100358 3.363570 4.024755 2.203608 1.105913 2.780972 3.511903 2.787054 1.807117 0.000000 5.161359 3.439100 3.365449 2.100229 4.024475 2.203487 2.781454 1.105879 3.511798 2.786244 3.804533 2.563219 0.000000 5.159879 3.438136 4.024377 2.100083 3.364584 2.203842 3.511604 1.105870 2.782466 2.787141 4.372591 3.804339 1.807202 0.000000 5.160325 3.438876 4.024873 3.366925 2.099738 2.203864 3.512248 2.783108 1.105871 2.786625 3.806537 4.372340 3.805909 2.566019 0.000000 5.159442 3.438125 3.365005 4.025053 2.099747 2.203906 2.782702 3.512165 1.105844 2.787341 2.566568 3.805946 4.372252 3.805924 1.807060 0.000000 6.860177 4.868605 4.187261 4.726757 4.185712 2.198140 2.784928 3.505339 2.782557 1.105491 2.585377 3.148961 3.805709 3.805802 3.145257 2.583340 0.000000 6.859848 4.868311 4.726734 4.186130 4.186151 2.198042 3.505494 2.783033 2.783874 1.105508 3.806868 3.805572 3.145521 2.583363 2.583954 3.148404 1.785949 0.000000 6.860749 4.868949 4.186547 4.186974 4.726585 2.198373 2.783322 2.784455 3.505226 1.105456 3.146027 2.583352 2.583943 3.148323 3.806186 3.806048 1.786154 1.786107 0.000000 C5H9O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.09046099999995 AuxInfo=1/0/N:10,7,8,9,6,3,4,5,2,1/E:(2,3,4)(6,7,8)/CRV:9.4,10.1/rA:19S1P4OOOCCCCCHHHHHHHHH/rB:s1;s2;s2;s2;;s3s6;s4s6;s5s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 2.2347655 0.6895527 0.6894657 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= 18001 LenC2= 3532 LenP2D= 11956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.66D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 129 129 129 129 129 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1159.93436617807 -1159.95863798501 -0.024271806937 -1160.20331151346 -0.244673528450 -1160.20300572084 0.000305792618 -1160.21132403384 -0.008318312995 -1160.21158134761 -0.000257313777 -1160.21166905622 -0.000087708611 -1160.21167363736 -0.000004581132 -1160.21176196792 -0.000088330568 -1160.21176251957 -0.000000551645 -1160.21176233895 0.000000180622 -1160.21176257593 -0.000000236986 -1160.21176258135 -0.000000005416 -1160.21176258194 -0.000000000589 -1160.21176258208 -0.000000000141 -1160.21176258209 -0.000000000012 -1160.21176258208 0.000000000008 -1160.21176258 17 1.156104836868e+03 -4.322677631213e+03 1.215910168465e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146426. 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= 9045 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= 6.82D-15 1.67D-09 XBig12= 2.43D+02 7.73D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.82D-15 1.67D-09 XBig12= 1.08D+02 2.86D+00. 57 vectors produced by pass 2 Test12= 6.82D-15 1.67D-09 XBig12= 1.20D+00 1.99D-01. 57 vectors produced by pass 3 Test12= 6.82D-15 1.67D-09 XBig12= 1.41D-03 9.72D-03. 41 vectors produced by pass 4 Test12= 6.82D-15 1.67D-09 XBig12= 9.93D-07 1.59D-04. 6 vectors produced by pass 5 Test12= 6.82D-15 1.67D-09 XBig12= 9.29D-11 1.57D-06. 1 vectors produced by pass 6 Test12= 6.82D-15 1.67D-09 XBig12= 5.00D-14 4.14D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 276 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.696 -0.013 74.557 0.000 0.001 74.540 272.011 -0.040 135.417 -0.002 0.002 135.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT578.800S 2017-04-25T08:10:55.000+02:00 -88.07339 -76.51666 -18.80294 -18.80291 -18.80290 -9.98298 -9.98297 -9.98296 -9.96902 -9.93277 -7.67408 -6.48603 -5.70158 -5.68597 -5.68597 -4.70228 -4.70213 -4.70213 -0.99478 -0.93526 -0.93515 -0.79238 -0.70201 -0.64771 -0.64764 -0.64755 -0.58395 -0.49131 -0.49123 -0.48265 -0.43967 -0.43383 -0.43379 -0.39705 -0.39424 -0.39421 -0.36945 -0.36936 -0.36190 -0.32861 -0.31454 -0.31453 -0.26086 -0.26080 -0.24266 -0.22139 -0.22139 -0.08992 -0.02436 -0.02428 0.02286 0.04112 0.05328 0.06431 0.06437 0.09812 0.09815 0.11066 0.12094 0.12099 0.12395 0.15044 0.17066 0.17077 0.19031 0.19034 0.19891 0.24306 0.24312 0.28912 0.29347 0.29365 0.32240 0.32245 0.34306 0.35867 0.37414 0.37419 0.38332 0.41802 0.41804 0.45177 0.45187 0.46868 0.48382 0.53547 0.56968 0.56969 0.58240 0.67312 0.68482 0.68486 0.78947 0.79391 0.85258 0.85263 0.89174 0.90635 0.91705 0.91708 0.97432 0.97433 0.97731 1.00820 1.00827 1.06023 1.12427 1.13574 1.13579 1.17589 1.18583 1.18600 1.23923 1.58689 1.58707 1.87969 4.59526 4.60179 4.60188 5.11526 5.11528 5.22627 6.11484 7.29315 22.44703 22.54337 22.54338 22.58766 22.61335 41.44223 41.44229 41.60721 166.45187 191.47308 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O O C C C C C H H H H H H H H H -0.147668 0.892046 -0.438852 -0.438833 -0.438823 -0.028993 -0.231249 -0.231215 -0.231514 -0.719342 0.221377 0.221257 0.221276 0.221339 0.221405 0.221434 0.228802 0.228774 0.228778 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S P O O O C C C C C -0.147668 0.892046 -0.438852 -0.438833 -0.438823 -0.028993 0.211386 0.211400 0.211326 -0.032988 0.00000 3.12234312e+00 1.36843112e-03 -4.83972380e-05 1.45696087e+02 -1.30285765e-02 7.45566909e+01 -9.04962873e-05 9.14921027e-04 7.45401845e+01 -108.0428 -2.2963 -0.0030 -0.0022 -0.0018 8.6272 12.0001 140.7257 141.5727 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 -108.0346 140.7172 141.5714 191.4430 222.0136 226.1645 291.5183 292.1507 338.9716 358.8657 362.2649 448.7588 450.7987 521.0851 586.2017 633.6406 635.0320 728.1809 832.2919 890.7691 892.1592 910.6825 919.2622 920.4615 965.8987 1008.3049 1010.2675 1137.6979 1138.8338 1144.4900 1149.2631 1282.9792 1283.3814 1312.5785 1313.2189 1355.2466 1397.6062 1458.6017 1459.9462 1477.1543 1478.9296 1482.1222 2978.7016 2992.7107 2993.6659 2999.8279 3057.1084 3063.7610 3064.2885 3077.3302 3077.9283 2.9237 9.4405 9.4698 1.0267 2.5220 2.5551 7.5258 7.6119 12.7327 2.8522 2.8976 3.9299 3.7960 7.3939 7.1098 9.8759 9.8826 9.6048 4.9407 3.7132 3.9772 1.3504 2.7023 2.6186 9.8889 1.5607 1.5488 1.2683 1.2610 4.5331 1.0583 2.1626 2.1504 1.1982 1.1971 1.3545 1.1865 1.0822 1.0826 1.0539 1.0555 1.0947 1.0363 1.0565 1.0565 1.0581 1.1100 1.1096 1.1096 1.1003 1.1002 0.0201 0.1101 0.1118 0.0222 0.0732 0.0770 0.3768 0.3828 0.8620 0.2164 0.2240 0.4663 0.4545 1.1829 1.4395 2.3362 2.3481 3.0007 2.0164 1.7359 1.8652 0.6598 1.3454 1.3072 5.4358 0.9349 0.9314 0.9672 0.9636 3.4984 0.8236 2.0973 2.0868 1.2163 1.2163 1.4657 1.3655 1.3566 1.3595 1.3548 1.3602 1.4168 5.4172 5.5751 5.5784 5.6099 6.1121 6.1368 6.1388 6.1393 6.1412 0.0011 0.6757 0.6432 0.0139 7.6439 7.7593 11.8869 11.6017 3.7518 1.1378 0.9601 0.2629 0.2613 0.1174 22.0000 104.6220 104.8925 179.8493 91.3356 35.7856 35.8215 0.0506 0.1432 0.0451 346.7411 0.0471 0.0209 0.3521 0.1439 20.4865 0.0640 0.0166 0.0171 4.9946 4.8791 13.8334 26.6550 1.1718 0.8239 17.8036 16.7950 2.9836 13.7771 39.3005 39.2350 84.0975 0.1516 16.8877 16.9664 35.4913 35.0906 16 15 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.08 0.00 -0.15 -0.08 0.00 0.00 0.16 0.00 0.00 0.00 0.00 -0.12 0.08 0.00 0.13 0.07 0.00 0.00 -0.15 0.00 0.00 0.00 0.16 -0.33 0.03 -0.16 -0.18 0.28 0.17 0.20 0.28 -0.17 0.35 0.01 0.16 0.14 -0.30 -0.16 -0.16 -0.30 0.00 0.05 0.03 0.00 -0.05 0.03 0.00 0.00 -0.06 0.00 0.34 -0.04 0.00 -0.19 0.02 0.04 -0.24 0.07 0.06 -0.24 -0.02 -0.10 -0.16 0.03 0.00 0.06 -0.01 0.05 -0.01 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