Gaussian 09 GINC-KIMIK2025 CBGUSER 000138826 EM64L-G09RevD.01 12-Jul-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 297.05026999999984 0 1 AuxInfo=1/0/N:10,11,13,14,6,12,9,4,8,15,3,7,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25IN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s3;s2;s4s7;s5;s6;s9s10;s7;s12;s13;s2s14;s4;s6;s8;s9;s10;s12;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8629.inp" -scrdir="/scratch/" chk=000138826.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 000138826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 127 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 5 2 0 0 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 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 R22 R23 R24 R25 R26 1 2 2 3 3 3 4 4 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 5 7 15 4 5 6 8 16 9 10 17 8 12 18 11 19 11 20 22 13 21 14 23 15 24 25 2.0992 1.361 1.352 1.4588 1.3948 1.3949 1.3525 1.0876 1.3948 1.3949 1.0876 1.4336 1.3959 1.0876 1.3949 1.0872 1.3948 1.086 1.0861 1.3905 1.086 1.3904 1.0858 1.3856 1.0839 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 7 4 4 5 3 3 8 1 1 3 3 3 10 2 2 8 4 4 7 5 5 11 6 6 11 9 9 10 7 7 13 12 12 14 13 13 15 2 2 14 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 5 6 6 8 16 16 3 9 9 10 17 17 8 12 12 7 18 18 11 19 19 11 20 20 10 22 22 13 21 21 14 23 23 15 24 24 14 25 25 117.1352 122.9509 117.0457 120.0034 124.785 113.9357 121.2743 122.608 117.3949 119.9971 119.9955 121.1326 118.8719 116.7648 122.5473 120.6878 124.0084 118.8944 117.0921 120.0076 121.4358 118.5566 120.0072 120.0119 119.9808 119.989 120.0259 119.9851 118.6291 121.636 119.7349 119.7386 120.1428 120.1187 117.9096 121.0079 121.0825 124.0403 115.1665 120.7932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 15 15 7 7 5 5 6 6 4 4 6 6 4 4 5 5 3 3 16 16 1 1 3 3 3 3 17 17 2 2 12 12 2 2 8 8 5 5 19 19 6 6 20 20 7 7 21 21 12 12 23 23 13 13 24 24 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 7 7 15 15 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 8 12 14 25 8 16 8 16 1 9 1 9 10 17 10 17 7 18 7 18 11 19 11 19 11 20 11 20 4 18 4 18 13 21 13 21 10 22 10 22 9 22 9 22 14 23 14 23 15 24 15 24 2 25 2 25 -179.9838 0.0072 -0.0085 -179.9937 92.0858 -88.7159 -87.9358 91.2625 0.0226 179.9872 -179.9553 0.0093 -179.9825 -0.051 -0.0033 179.9282 178.7838 -0.3647 -0.3589 -179.5074 179.9602 -0.032 -0.0062 -179.9984 -0.0058 179.9884 -179.9388 0.0553 2.8098 -178.0276 -177.1814 1.9812 -0.0059 -179.9919 179.9848 -0.0012 -0.0029 -179.9877 179.9895 0.0047 0.0089 179.9937 -179.9853 -0.0005 0.0054 -179.9901 179.9917 -0.0038 -0.0065 179.9892 179.989 -0.0154 0.0083 179.9927 -179.9873 -0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 5995 NPrTT= 30465 LenC2= 5444 LenP2D= 18519. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 8.45D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00731 0.01868 0.01975 0.02028 0.02124 0.02154 0.02156 0.02157 0.02161 0.02163 0.02169 0.02185 0.02209 0.02218 0.02227 0.02244 0.02276 0.02291 0.02314 0.02348 0.02721 0.12390 0.14321 0.15427 0.15690 0.15999 0.16000 0.16005 0.16009 0.16012 0.16046 0.16297 0.20745 0.21203 0.21913 0.22046 0.22145 0.22444 0.23022 0.24253 0.24938 0.26325 0.31991 0.34750 0.35111 0.35149 0.35259 0.35268 0.35280 0.35317 0.35408 0.35414 0.35584 0.39039 0.41202 0.42825 0.43122 0.43757 0.44924 0.45602 0.46822 0.47312 0.47483 0.48612 0.50747 0.52847 0.54216 0.54958 RFO step: Lambda=-1.02014536D-08. 1 2 3 0.02273170 0.00021176 0.00000002 0.00013156 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A40 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 D55 D56 4.09419 2.60725 2.56625 2.77680 2.70215 2.70556 2.58877 2.07323 2.66854 2.65436 2.06908 2.77899 2.69225 2.07532 2.66840 2.06647 2.67363 2.06967 2.06934 2.66493 2.07065 2.67135 2.06963 2.67878 2.06787 2.07229 2.06237 2.14010 2.11705 2.02597 2.20653 2.05444 2.02218 2.12806 2.02384 2.13122 2.13645 2.06748 2.07913 2.06555 2.11946 2.09818 2.15434 2.11674 2.01204 2.09355 2.09551 2.09413 2.09256 2.09302 2.09758 2.08659 2.08820 2.10839 2.08728 2.08913 2.10678 2.07553 2.10192 2.10574 2.06163 2.12098 2.10057 2.16011 2.01982 2.10326 3.14150 -0.00061 0.00076 -3.14084 2.97434 -0.15839 -0.18016 2.97031 -0.01743 3.13732 3.13644 0.00800 -3.13872 -0.01453 -0.00923 3.11496 3.13085 -0.02433 -0.01947 3.10854 -3.13198 0.00832 -0.00280 3.13750 0.00520 3.13848 -3.11888 0.01440 -0.00709 -3.13585 3.13501 0.00626 0.00002 -3.14146 3.14109 -0.00040 -0.00169 -3.13891 3.14119 0.00397 0.00053 3.13770 -3.13273 0.00444 0.00044 -3.14133 -3.14126 0.00015 -0.00031 3.14130 3.14146 -0.00012 -0.00031 3.14130 3.14127 -0.00030 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00005 -0.00004 -0.00017 0.00025 0.00017 0.00013 -0.00006 0.00002 -0.00020 -0.00005 -0.00013 0.00006 -0.00008 -0.00009 0.00000 0.00008 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00048 0.00082 -0.00032 0.00174 -0.00072 -0.00101 0.00065 -0.00066 0.00003 0.00027 0.00035 -0.00057 0.00003 -0.00006 0.00003 -0.00043 0.00084 -0.00038 0.00016 0.00003 -0.00019 0.00000 -0.00001 0.00002 -0.00013 0.00006 0.00008 0.00002 0.00003 -0.00005 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00017 0.00002 -0.00005 0.00002 0.02901 0.02780 0.03095 0.02974 0.00305 0.00088 0.00119 -0.00097 -0.00070 0.00182 0.00111 0.00364 0.00142 0.00379 0.00261 0.00498 -0.00166 -0.00146 0.00039 0.00059 -0.00067 0.00060 -0.00322 -0.00195 0.00333 0.00107 0.00348 0.00122 -0.00004 0.00022 -0.00019 0.00007 0.00011 -0.00049 -0.00009 -0.00069 0.00003 0.00063 -0.00125 -0.00064 0.00009 0.00018 -0.00018 -0.00009 -0.00012 -0.00006 -0.00020 -0.00014 0.00010 0.00002 0.00004 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00007 -0.00005 0.00000 0.00005 0.00000 0.00001 0.00006 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00012 0.00010 0.00002 0.00002 -0.00005 0.00002 0.00009 -0.00007 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00005 0.00012 -0.00007 -0.00001 -0.00006 0.00007 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00005 0.00002 -0.00002 -0.00001 0.00114 0.00112 0.00122 0.00119 0.00032 0.00019 0.00025 0.00012 -0.00004 0.00017 0.00003 0.00024 0.00017 0.00029 0.00019 0.00031 -0.00030 -0.00028 -0.00018 -0.00017 -0.00013 -0.00010 -0.00034 -0.00031 -0.00033 -0.00045 -0.00040 -0.00051 0.00002 -0.00005 0.00008 0.00002 0.00007 0.00007 0.00006 0.00006 0.00008 0.00008 0.00005 0.00005 -0.00004 -0.00005 0.00002 0.00001 0.00004 0.00003 0.00005 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00031 0.00005 -0.00005 -0.00016 0.00027 0.00010 0.00008 -0.00006 0.00007 -0.00020 -0.00003 -0.00007 0.00005 -0.00007 -0.00011 0.00000 0.00009 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00060 0.00092 -0.00030 0.00176 -0.00077 -0.00098 0.00074 -0.00073 0.00001 0.00027 0.00036 -0.00060 0.00001 -0.00005 0.00004 -0.00048 0.00096 -0.00045 0.00015 -0.00003 -0.00012 0.00000 -0.00001 0.00002 -0.00012 0.00006 0.00006 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00011 0.00004 -0.00007 0.00002 0.03015 0.02892 0.03217 0.03094 0.00336 0.00108 0.00144 -0.00084 -0.00074 0.00199 0.00114 0.00388 0.00159 0.00409 0.00280 0.00530 -0.00196 -0.00175 0.00021 0.00042 -0.00080 0.00050 -0.00356 -0.00226 0.00300 0.00063 0.00308 0.00071 -0.00003 0.00018 -0.00011 0.00010 0.00019 -0.00042 -0.00002 -0.00063 0.00010 0.00072 -0.00120 -0.00058 0.00005 0.00013 -0.00016 -0.00008 -0.00008 -0.00003 -0.00016 -0.00011 0.00009 0.00000 0.00004 -0.00005 4.09450 2.60731 2.56620 2.77664 2.70242 2.70566 2.58885 2.07317 2.66861 2.65416 2.06904 2.77892 2.69230 2.07525 2.66829 2.06647 2.67371 2.06968 2.06934 2.66494 2.07067 2.67137 2.06962 2.67878 2.06788 2.07230 2.06240 2.13950 2.11797 2.02567 2.20829 2.05367 2.02120 2.12880 2.02311 2.13123 2.13673 2.06784 2.07853 2.06556 2.11940 2.09822 2.15385 2.11770 2.01159 2.09370 2.09548 2.09401 2.09256 2.09300 2.09760 2.08646 2.08826 2.10846 2.08730 2.08911 2.10677 2.07552 2.10194 2.10572 2.06162 2.12098 2.10058 2.16012 2.01980 2.10327 -3.14157 -0.00058 0.00069 -3.14082 3.00449 -0.12946 -0.14799 3.00124 -0.01406 3.13840 3.13788 0.00716 -3.13946 -0.01254 -0.00809 3.11884 3.13243 -0.02024 -0.01667 3.11384 -3.13393 0.00658 -0.00259 3.13792 0.00440 3.13897 -3.12244 0.01213 -0.00409 -3.13522 3.13809 0.00696 0.00000 -3.14128 3.14098 -0.00030 -0.00151 -3.13933 3.14117 0.00334 0.00063 3.13841 -3.13392 0.00386 0.00048 -3.14121 -3.14142 0.00007 -0.00039 3.14127 3.14131 -0.00022 -0.00021 3.14130 3.14132 -0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.081038 0.022752 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -3.625147e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 3 4 4 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 5 7 15 4 5 6 8 16 9 10 17 8 12 18 11 19 11 20 22 13 21 14 23 15 24 25 2.1666 1.3797 1.358 1.4694 1.4299 1.4317 1.3699 1.0971 1.4121 1.4046 1.0949 1.4706 1.4247 1.0982 1.4121 1.0935 1.4148 1.0952 1.095 1.4102 1.0957 1.4136 1.0952 1.4175 1.0943 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A40 7 4 4 5 3 3 8 1 1 3 3 3 10 2 2 8 4 4 7 5 5 11 6 6 11 9 9 10 7 7 13 12 12 14 13 13 15 2 2 14 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 5 6 6 8 16 16 3 9 9 10 17 17 8 12 12 7 18 18 11 19 19 11 20 20 10 22 22 13 21 21 14 23 23 15 24 24 14 25 25 118.1652 122.6189 121.298 116.0793 126.4249 117.7107 115.8627 121.9287 115.9576 122.1097 122.4097 118.4577 119.1252 118.3474 121.4358 120.2168 123.4344 121.28 115.2814 119.9516 120.0636 119.9847 119.8951 119.921 120.1822 119.5526 119.6449 120.802 119.5923 119.6983 120.7094 118.919 120.431 120.6499 118.1227 121.5235 120.3539 123.765 115.7269 120.5081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D55 15 15 7 7 5 5 6 6 4 4 6 6 4 4 5 5 3 3 16 16 1 1 3 3 3 3 17 17 2 2 12 12 2 2 8 8 5 5 19 19 6 6 20 20 7 7 21 21 12 12 23 23 13 13 24 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 7 7 15 15 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 8 12 14 25 8 16 8 16 1 9 1 9 10 17 10 17 7 18 7 18 11 19 11 19 11 20 11 20 4 18 4 18 13 21 13 21 10 22 10 22 9 22 9 22 14 23 14 23 15 24 15 24 2 25 2 -180.0054 -0.0351 0.0438 -179.957 170.417 -9.0749 -10.3222 170.186 -0.9985 179.7551 179.7047 0.4583 -179.8355 -0.8325 -0.5287 178.4743 179.3843 -1.3939 -1.1156 178.1062 -179.449 0.4769 -0.1604 179.7655 0.298 179.8216 -178.6986 0.825 -0.4063 -179.6707 179.6231 0.3586 0.0014 -179.9924 179.9711 -0.0227 -0.0971 -179.8465 179.9769 0.2275 0.0304 179.7768 -179.4919 0.2545 0.0251 -179.9851 -179.9812 0.0087 -0.0176 179.9831 179.9925 -0.0068 -0.0175 179.9833 179.9818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.05026999999984 AuxInfo=1/0/N:10,11,13,14,6,12,9,4,8,15,3,7,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25IN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s3;s2;s4s7;s5;s6;s9s10;s7;s12;s13;s2s14;s4;s6;s8;s9;s10;s12;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.163090 0.000000 3.083453 4.262891 0.000000 3.363786 2.805170 1.458773 0.000000 2.099187 5.152688 1.394792 2.507364 0.000000 4.387381 5.055405 1.394855 2.433942 2.415947 0.000000 4.870158 1.361038 3.822871 2.460389 4.719180 4.587692 0.000000 3.934031 2.380140 2.491679 1.352502 3.410676 3.299070 1.433619 0.000000 3.007720 6.504841 2.415806 3.773788 1.394781 2.789622 6.029840 4.661724 0.000000 4.887603 6.428125 2.415904 3.725479 2.789656 1.394853 5.927594 4.580803 2.415853 0.000000 4.334588 7.049865 2.789743 4.247244 2.416055 2.416005 6.541704 5.138950 1.394933 1.394808 0.000000 5.836110 2.417669 4.949187 3.716301 5.787070 5.621489 1.395881 2.458938 7.042130 6.906817 7.529992 0.000000 6.906567 2.795333 6.189875 4.855874 7.033140 6.865273 2.396273 3.718126 8.332592 8.191507 8.846051 1.390541 0.000000 7.127115 2.417666 6.483783 5.046428 7.345736 7.200847 2.749106 4.182318 8.700151 8.578259 9.247103 2.405169 1.390379 0.000000 6.312900 1.351992 5.614623 4.156636 6.481203 6.369188 2.314914 3.612184 7.844144 7.751920 8.400982 2.728777 2.378364 1.385614 0.000000 3.680975 2.513730 2.144342 1.087581 3.061766 3.001397 2.731250 2.130574 4.308239 4.265586 4.793013 4.115680 5.034374 4.920758 3.805338 0.000000 5.250746 4.842220 2.167331 2.646241 3.409101 1.087639 4.413507 3.317418 3.877109 2.143278 3.393907 5.386616 6.551019 6.859842 6.071586 3.101556 0.000000 4.118592 3.350698 2.721393 2.105626 3.488184 3.376019 2.158312 1.087594 4.573763 4.488929 4.991216 2.651780 4.035262 4.793061 4.468357 3.083396 3.466973 0.000000 3.073714 7.301831 3.410549 4.672131 2.170073 3.876592 6.838918 5.508109 1.087217 3.391209 2.139585 7.815214 9.091763 9.463179 8.615983 5.162376 4.963927 5.384006 0.000000 5.973463 7.161194 3.400174 4.587520 3.875690 2.154179 6.660102 5.369862 3.399946 1.086034 2.153808 7.579608 8.841938 9.243398 8.446631 5.083246 2.463264 5.241164 4.283941 0.000000 5.985957 3.401551 5.076730 4.065100 5.845338 5.665877 2.172125 2.714727 6.992164 6.842974 7.431117 1.085993 2.147321 3.388525 3.814755 4.691508 5.474331 2.448325 7.738458 7.481124 0.000000 5.158853 8.135408 3.875863 5.333223 3.400445 3.400137 7.614113 6.203483 2.154470 2.153924 1.086120 8.570275 9.900078 10.326779 9.486308 5.859697 4.287476 5.994835 2.458180 2.480325 8.420026 0.000000 7.751854 3.881155 7.096094 5.822154 7.910915 7.728415 3.386418 4.605349 9.175143 9.018380 9.672659 2.151513 1.085822 2.151112 3.370099 6.078680 7.395523 4.739529 9.913412 9.635568 2.474436 10.704749 0.000000 8.094959 3.390810 7.544788 6.098933 8.397444 8.250643 3.832679 5.265564 9.760087 9.634160 10.315647 3.394999 2.158861 1.083892 2.155338 5.902207 7.874803 5.865281 10.510522 10.281639 4.293709 11.396903 2.493632 0.000000 6.768258 2.062197 6.162641 4.737221 6.998555 6.909537 3.276470 4.441733 8.351371 8.276971 8.916984 3.813004 3.374362 2.153225 1.084981 4.157650 6.606759 5.385567 9.103680 8.962297 4.898849 9.994607 4.286097 2.500646 0.000000 0.6322924 0.2199951 0.1740239 -9.92268 -9.91418 -9.91385 -9.91352 -9.91018 -9.91004 -9.90869 -9.90468 -9.90293 -0.87735 -0.80517 -0.74579 -0.73934 -0.71225 -0.70453 -0.66362 -0.63106 -0.59497 -0.57931 -0.55603 -0.54342 -0.50956 -0.47507 -0.46583 -0.44034 -0.43010 -0.42472 -0.40763 -0.39778 -0.38568 -0.37188 -0.36969 -0.35826 -0.35225 -0.33419 -0.32791 -0.31086 -0.30171 -0.28355 -0.26587 -0.26090 -0.23469 -0.23300 -0.21135 -0.20844 -0.20342 -0.08075 -0.05484 -0.05038 -0.04571 -0.04058 0.01041 0.04471 0.04683 0.05410 0.09263 0.09891 0.10157 0.11756 0.12349 0.12810 0.12911 0.13577 0.14242 0.15330 0.16275 0.16413 0.19918 0.20692 0.21019 0.21963 0.22907 0.23007 0.24629 0.25394 0.26027 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92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -13.99526 -9.94837 -9.94271 -9.93452 -9.92309 -9.92268 -9.91418 -9.91385 -9.91352 -9.91018 -9.91004 -9.90869 -9.90468 -9.90293 -0.87735 -0.80517 -0.74579 -0.73934 -0.71225 -0.70453 -0.66362 -0.63106 -0.59497 -0.57931 -0.55603 -0.54342 -0.50956 -0.47507 -0.46583 -0.44034 -0.43010 -0.42472 -0.40763 -0.39778 -0.38568 -0.37188 -0.36969 -0.35826 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25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.03484 0.96642 1.03614 0.75321 1.05482 0.76617 0.35466 0.84215 0.03336 0.01729 0.03191 1.15974 0.83029 0.88852 0.75052 1.04452 0.84004 1.04964 0.09385 0.27109 0.12638 1.17430 0.81381 0.75816 0.38670 0.93019 0.91694 0.78642 -0.08774 -0.27576 0.15258 1.17436 0.81391 0.75409 0.54147 0.91421 0.74216 0.96119 0.02602 0.22346 0.16724 1.17445 0.81381 0.73754 0.75364 0.92148 0.81431 0.82794 0.16145 0.05232 0.29680 1.17437 0.81399 0.75500 0.52072 0.92868 0.92574 0.77590 0.08753 0.14631 0.23736 1.17435 0.81392 0.77571 0.32414 0.95087 0.77317 0.88093 -0.06079 0.18997 -0.04863 1.17436 0.81394 0.76139 0.47353 0.91958 0.77756 0.93981 0.01641 0.24669 0.12682 1.17437 0.81403 0.75825 0.49237 0.91291 0.94252 0.77325 0.00118 0.07896 0.21479 1.17438 0.81412 0.75648 0.50621 0.92208 0.94076 0.76177 -0.00198 0.12429 0.23017 1.17438 0.81413 0.75687 0.50970 0.94232 0.91346 0.77020 0.15545 -0.03242 0.23275 1.17432 0.81405 0.75486 0.50016 0.93203 0.77459 0.93895 0.02106 0.24110 0.18660 1.17440 0.81410 0.75963 0.50510 0.94345 0.74247 0.93531 0.04763 0.21973 0.05696 1.17434 0.81414 0.75669 0.48891 0.95086 0.77458 0.91844 0.13788 0.22953 -0.06160 1.17439 0.81411 0.77086 0.47763 0.88161 0.75681 0.96554 0.14649 0.21638 0.18505 0.51158 0.19404 0.51741 0.22286 0.51932 0.23732 0.51749 0.22941 0.52006 0.24272 0.51833 0.23786 0.51928 0.24109 0.52006 0.23751 0.51791 0.24369 0.52240 0.23042 1.0502 1.8386 -1.4711 2.5783 -78.2280 -101.0062 -100.2986 -3.3620 -1.6189 -0.4555 14.9496 -7.8286 -7.1210 -3.3620 -1.6189 -0.4555 107.5568 122.2619 3.5232 9.8951 51.5061 -8.4811 51.2952 43.3468 3.6524 -7.8965 -4546.8581 -1305.4823 -373.7731 -252.9957 39.6206 -260.1901 -0.3356 -24.2156 -27.8857 -1151.3917 -952.4641 -316.6980 -18.6662 -3.4567 -67.4576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.05026999999984 AuxInfo=1/0/N:10,11,13,14,6,12,9,4,8,15,3,7,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25IN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s3;s2;s4s7;s5;s6;s9s10;s7;s12;s13;s2s14;s4;s6;s8;s9;s10;s12;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.117881 0.000000 3.164719 4.347852 0.000000 3.421143 2.881372 1.469420 0.000000 2.166555 5.208758 1.429916 2.543442 0.000000 4.476240 5.284829 1.431723 2.528800 2.427857 0.000000 5.507754 1.379699 3.889049 2.501853 5.039213 4.503355 0.000000 4.750742 2.448048 2.535028 1.369918 3.822082 3.036216 1.470580 0.000000 3.060452 6.598419 2.487045 3.841831 1.412133 2.811384 6.332845 5.017039 0.000000 4.978679 6.653181 2.485663 3.827624 2.814920 1.404627 5.906896 4.438622 2.442611 0.000000 4.410767 7.223577 2.877216 4.346541 2.445222 2.440428 6.701907 5.269034 1.412055 1.414822 0.000000 6.915264 2.446137 5.045158 3.780865 6.304995 5.376302 1.424675 2.510202 7.525996 6.756125 7.723424 0.000000 7.821922 2.841075 6.309017 4.950659 7.487785 6.749532 2.450045 3.797575 8.771032 8.139661 9.061168 1.410222 0.000000 7.536331 2.448147 6.598319 5.144690 7.596437 7.297632 2.797351 4.267879 8.961310 8.701531 9.455331 2.432092 1.413620 0.000000 6.245882 1.358000 5.705849 4.239010 6.536193 6.614732 2.348722 3.687809 7.934833 7.993928 8.581446 2.763787 2.428345 1.417548 0.000000 2.861998 2.479138 2.205024 1.097109 2.765537 3.492613 2.669653 2.095601 4.171574 4.683820 4.959746 4.084324 5.028661 4.914065 3.781558 0.000000 5.341496 5.121638 2.177754 2.732603 3.422711 1.094909 4.114313 2.710718 3.906098 2.160762 3.427670 4.741568 6.143450 6.865773 6.378063 3.809700 0.000000 5.526603 3.406532 2.823288 2.155236 4.232592 2.776373 2.179014 1.098213 5.222846 4.119289 5.180842 2.667243 4.072826 4.845791 4.525119 3.091577 2.102286 0.000000 3.075918 7.337496 3.471842 4.718327 2.176490 3.904910 7.214811 5.968554 1.093531 3.435082 2.175574 8.465569 9.662364 9.749021 8.640058 4.864948 4.999615 6.256634 0.000000 6.073703 7.424316 3.470718 4.697778 3.910097 2.169608 6.540515 5.089016 3.437541 1.095223 2.181584 7.218687 8.623622 9.320470 8.735645 5.633034 2.483893 4.562492 4.343956 0.000000 7.418536 3.428301 5.143715 4.094569 6.503674 5.179400 2.185673 2.726367 7.599610 6.489569 7.597165 1.095741 2.183490 3.433713 3.858991 4.642816 4.376097 2.418246 8.603978 6.798325 0.000000 5.227851 8.318075 3.972227 5.441575 3.435191 3.437645 7.786248 6.344797 2.173171 2.188050 1.095049 8.778608 10.129162 10.546471 9.675852 6.036562 4.337120 6.198201 2.500212 2.526204 8.604172 0.000000 8.886573 3.936271 7.221484 5.920560 8.456420 7.525491 3.447754 4.686956 9.699798 8.888520 9.895250 2.180078 1.095199 2.185473 3.431735 6.080156 6.816211 4.774990 10.624503 9.276613 2.524519 10.942999 0.000000 8.423433 3.424231 7.666118 6.205045 8.621900 8.389615 3.890788 5.361078 10.000549 9.793271 10.530985 3.437033 2.193926 1.094269 2.185089 5.902785 7.955215 5.929189 10.758392 10.413010 4.359540 11.623648 2.544096 0.000000 6.265727 2.083165 6.261585 4.833756 6.902066 7.311937 3.321919 4.530769 8.313066 8.652425 9.100471 3.859889 3.431531 2.188676 1.096608 4.159210 7.196323 5.460134 8.910807 9.466997 4.954680 10.185272 4.354862 2.527230 0.000000 0.6113909 0.2025999 0.1524437 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 169 169 169 169 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5995 NPrTT= 30465 LenC2= 5408 LenP2D= 18326. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 8.43D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -566.573040704660 -566.641405705057 -0.068365000398 -566.753306452875 -0.111900747817 -566.756235370944 -0.002928918069 -566.760795088138 -0.004559717194 -566.761369483751 -0.000574395613 -566.761392437998 -0.000022954247 -566.761397242273 -0.000004804274 -566.761397950042 -0.000000707769 -566.761397997861 -0.000000047819 -566.761398001673 -0.000000003811 -566.761398003552 -0.000000001879 -566.761398003669 -0.000000000116 -566.761398003686 -0.000000000018 -566.761398004 14 5.568016275398e+02 -2.927694628524e+03 9.962101853091e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793084. IVT= 108375 IEndB= 108375 NGot= 939524096 MDV= 831275151 LenX= 831275151 LenY= 831245469 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.13195448e-01 7.23376514e-01 -5.78781987e-01 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 53 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.008843982 -0.014438900 -0.000129187 0.004595591 -0.002015734 0.010673160 0.014454368 0.000273888 -0.004165739 0.005959059 -0.005756731 0.006519709 -0.009374087 -0.001717619 -0.000730780 -0.009659446 0.013813657 0.000285165 -0.001505735 -0.001446985 0.006359366 -0.019988291 0.003925282 -0.003862283 -0.012913855 -0.008159681 -0.002762470 -0.005308089 0.011462189 0.000887952 -0.009828442 0.003164893 -0.001291889 0.004676076 0.002094967 -0.012276532 0.010917957 0.002928271 -0.015110223 0.017153253 0.000029575 -0.001522172 -0.011341617 -0.003511948 0.019044584 0.010461679 -0.002333003 0.005298322 0.006147805 0.001160929 0.000996690 -0.002360729 0.000638335 -0.007010317 -0.001029198 -0.005330860 -0.000883182 -0.002608658 0.006044966 0.000236449 -0.004669679 0.000942848 -0.004725316 -0.006233436 -0.000407860 -0.001056612 0.004430058 0.000943050 -0.005030632 0.006498611 -0.000668188 0.002542169 0.002682824 -0.001635339 0.007713768 0.019988291 0.007319214 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -566.779601353337 -566.780543036205 -0.000941682868 -566.780548315973 -0.000005279768 -566.780549430130 -0.000001114157 -566.780550637917 -0.000001207787 -566.780550655426 -0.000000017509 -566.780550659472 -0.000000004046 -566.780550659741 -0.000000000270 -566.780550659777 -0.000000000036 -566.780550659773 0.000000000004 -566.780550660 10 5.558848272958e+02 -2.896403911327e+03 9.810204183202e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793084. IVT= 108375 IEndB= 108375 NGot= 939524096 MDV= 831275151 LenX= 831275151 LenY= 831245469 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= 14706 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.999599 -9.958784 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.03708 0.96349 1.05356 0.79576 0.98199 0.81010 0.45601 0.74039 0.03486 0.01253 0.02550 1.15975 0.83031 0.88732 0.75823 1.04607 0.95794 0.91818 0.10146 0.18004 0.21910 1.17438 0.81389 0.75695 0.42679 0.91783 0.87318 0.80606 -0.12104 -0.27475 0.05438 1.17439 0.81390 0.75616 0.55763 0.90340 0.88055 0.82175 -0.01157 0.19431 0.19208 1.17456 0.81384 0.74159 0.75075 0.92700 0.78115 0.79903 0.16086 0.12237 0.24629 1.17438 0.81400 0.75326 0.55442 0.93367 0.88411 0.79148 0.09860 0.14985 0.21880 1.17442 0.81394 0.77057 0.37767 0.93308 0.82621 0.80519 -0.05396 0.05703 0.11007 1.17438 0.81393 0.75366 0.54477 0.90980 0.86653 0.83617 0.02587 0.17138 0.19837 1.17441 0.81407 0.75798 0.51364 0.91088 0.89688 0.80246 0.02208 0.09259 0.18251 1.17440 0.81412 0.75404 0.53051 0.91658 0.89679 0.79601 -0.00455 0.14872 0.21759 1.17442 0.81414 0.75778 0.52617 0.94157 0.87072 0.78823 0.14764 0.03150 0.18064 1.17438 0.81407 0.75427 0.52122 0.92069 0.86517 0.82996 0.00726 0.20909 0.22190 1.17444 0.81413 0.75873 0.52343 0.93305 0.85174 0.81207 0.05598 0.11647 0.15704 1.17440 0.81417 0.75649 0.51191 0.93970 0.85050 0.81981 0.13159 0.05924 0.12167 1.17444 0.81415 0.77075 0.49623 0.87127 0.87538 0.83144 0.13757 0.19437 0.20373 0.50503 0.21327 0.51765 0.25326 0.51765 0.26733 0.51376 0.23638 0.51529 0.25335 0.51466 0.25446 0.51460 0.24819 0.51513 0.24651 0.51333 0.25464 0.51648 0.24163 Mulliken charges: 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 I N C C C C C C C C C C C C C H H H H H H H H H H 0.088726 -0.058404 0.572342 -0.282604 -0.517438 -0.372561 0.185775 -0.294858 -0.167471 -0.244196 -0.232818 -0.318020 -0.197075 -0.179483 -0.369323 0.281702 0.229088 0.215020 0.249867 0.231365 0.230884 0.237203 0.238357 0.232031 0.241892 0.00000 3.94911555e-01 1.03327653e+00 -6.96053775e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0038 2.6263 -1.7692 3.3219 -76.2674 -98.5298 -104.6762 -1.9550 0.3282 -7.0395 16.8904 -5.3720 -11.5184 -1.9550 0.3282 -7.0395 123.9159 122.6344 -88.0176 35.9840 52.3459 -35.4635 42.6436 41.8176 -31.1175 -5.2975 -4850.3579 -1340.0175 -621.3353 -332.1593 219.7466 -311.6231 316.3482 215.3216 374.0176 -1174.3290 -1116.0995 -301.4509 28.7245 73.7620 -98.3940 0 -566.7805507 7.341E-9 9.643E-6 12.5575626,-3.9939343,-8.5636283,-1.4535038,0.2439921,-5.2336682 C01 [X(C13H10I1N1)] 0.3949116 1.0332765 -0.6960538 @ 0.000003292 0.000006373 0.000002466 -0.000001531 -0.000002945 0.000017526 -0.000036711 0.000023382 -0.000007911 0.000034854 -0.000015874 -0.000020961 0.000020244 -0.000012260 0.000006522 0.000013527 -0.000009980 0.000009518 -0.000005197 0.000014844 -0.000015091 -0.000001285 -0.000008871 0.000005347 -0.000010338 0.000008946 -0.000006642 -0.000006675 0.000000747 -0.000000988 0.000002401 -0.000003664 0.000002121 0.000001981 -0.000006323 -0.000002502 -0.000000814 -0.000000306 -0.000001367 -0.000000721 -0.000004653 0.000002312 0.000005395 0.000003659 -0.000002344 -0.000011738 0.000000400 0.000008186 0.000003013 -0.000002672 -0.000007298 -0.000008653 0.000012286 0.000014129 0.000000604 -0.000001583 0.000000417 0.000000133 -0.000000482 -0.000000796 -0.000001698 -0.000002722 -0.000003096 -0.000000509 -0.000000544 -0.000000747 0.000000510 -0.000000753 -0.000001334 0.000000277 0.000003680 0.000001955 -0.000000360 -0.000000686 0.000000577 297.05026999999984 AuxInfo=1/0/N:10,11,13,14,6,12,9,4,8,15,3,7,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25IN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s3;s2;s4s7;s5;s6;s9s10;s7;s12;s13;s2s14;s4;s6;s8;s9;s10;s12;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000138826 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H10IN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.05026999999984 0 1 AuxInfo=1/0/N:10,11,13,14,6,12,9,4,8,15,3,7,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25IN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s3;s2;s4s7;s5;s6;s9s10;s7;s12;s13;s2s14;s4;s6;s8;s9;s10;s12;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9383.inp" -scrdir="/scratch/" chk=000138826-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 000138826 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 127 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 5 2 0 0 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 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| 0.000136 0.000036 0.116594 0.034175 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.572727e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.7181199298 171 395 171 51 51 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 25 25 25 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 0 0 0 0 297.05026999999984 AuxInfo=1/0/N:10,11,13,14,6,12,9,4,8,15,3,7,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25IN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s3;s2;s4s7;s5;s6;s9s10;s7;s12;s13;s2s14;s4;s6;s8;s9;s10;s12;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.117882 0.000000 3.164720 4.347851 0.000000 3.421143 2.881371 1.469420 0.000000 2.166555 5.208758 1.429916 2.543442 0.000000 4.476240 5.284829 1.431723 2.528801 2.427857 0.000000 5.507755 1.379698 3.889049 2.501853 5.039214 4.503355 0.000000 4.750741 2.448047 2.535027 1.369917 3.822081 3.036216 1.470580 0.000000 3.060452 6.598419 2.487045 3.841832 1.412132 2.811384 6.332845 5.017039 0.000000 4.978679 6.653181 2.485663 3.827624 2.814919 1.404627 5.906896 4.438622 2.442611 0.000000 4.410767 7.223576 2.877216 4.346541 2.445221 2.440428 6.701907 5.269033 1.412055 1.414821 0.000000 6.915264 2.446137 5.045158 3.780865 6.304995 5.376302 1.424675 2.510203 7.525996 6.756125 7.723424 0.000000 7.821923 2.841076 6.309017 4.950659 7.487785 6.749533 2.450045 3.797576 8.771032 8.139662 9.061168 1.410222 0.000000 7.536332 2.448147 6.598319 5.144689 7.596437 7.297632 2.797350 4.267879 8.961310 8.701531 9.455331 2.432091 1.413619 0.000000 6.245882 1.358000 5.705849 4.239009 6.536193 6.614732 2.348722 3.687809 7.934833 7.993928 8.581445 2.763787 2.428346 1.417549 0.000000 2.861998 2.479138 2.205024 1.097108 2.765538 3.492613 2.669653 2.095600 4.171574 4.683819 4.959746 4.084324 5.028661 4.914065 3.781557 0.000000 5.341496 5.121638 2.177754 2.732604 3.422711 1.094908 4.114314 2.710719 3.906098 2.160762 3.427669 4.741568 6.143451 6.865773 6.378064 3.809700 0.000000 5.526604 3.406532 2.823288 2.155235 4.232592 2.776372 2.179014 1.098213 5.222846 4.119289 5.180841 2.667243 4.072826 4.845791 4.525119 3.091576 2.102286 0.000000 3.075918 7.337495 3.471842 4.718327 2.176490 3.904910 7.214811 5.968554 1.093531 3.435082 2.175575 8.465569 9.662365 9.749021 8.640057 4.864948 4.999615 6.256633 0.000000 6.073704 7.424315 3.470718 4.697779 3.910096 2.169608 6.540515 5.089016 3.437542 1.095224 2.181584 7.218687 8.623622 9.320470 8.735645 5.633034 2.483893 4.562492 4.343957 0.000000 7.418537 3.428301 5.143714 4.094569 6.503674 5.179400 2.185673 2.726367 7.599610 6.489569 7.597164 1.095742 2.183491 3.433713 3.858993 4.642816 4.376097 2.418246 8.603978 6.798324 0.000000 5.227851 8.318075 3.972228 5.441575 3.435191 3.437645 7.786248 6.344797 2.173171 2.188050 1.095049 8.778608 10.129162 10.546471 9.675852 6.036562 4.337120 6.198200 2.500211 2.526204 8.604172 0.000000 8.886573 3.936272 7.221483 5.920560 8.456420 7.525491 3.447754 4.686957 9.699798 8.888520 9.895250 2.180078 1.095199 2.185473 3.431736 6.080156 6.816212 4.774990 10.624503 9.276613 2.524520 10.942999 0.000000 8.423433 3.424232 7.666118 6.205044 8.621900 8.389615 3.890788 5.361079 10.000549 9.793271 10.530985 3.437033 2.193926 1.094270 2.185089 5.902785 7.955215 5.929189 10.758392 10.413010 4.359540 11.623648 2.544096 0.000000 6.265727 2.083166 6.261585 4.833756 6.902067 7.311937 3.321919 4.530769 8.313066 8.652425 9.100471 3.859888 3.431531 2.188676 1.096608 4.159210 7.196323 5.460134 8.910807 9.466997 4.954681 10.185273 4.354862 2.527231 0.000000 C13H10IN 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 0 0 0 0 297.05026999999984 AuxInfo=1/0/N:10,11,13,14,6,12,9,4,8,15,3,7,5,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25IN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s3;s2;s4s7;s5;s6;s9s10;s7;s12;s13;s2s14;s4;s6;s8;s9;s10;s12;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6113909 0.2025998 0.1524437 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= 5995 NPrTT= 30465 LenC2= 5408 LenP2D= 18326. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 8.43D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -566.613813869409 -566.671154525360 -0.057340655951 -566.768608939901 -0.097454414541 -566.772008442323 -0.003399502422 -566.779790951395 -0.007782509072 -566.780438323124 -0.000647371729 -566.780471961698 -0.000033638574 -566.780478360831 -0.000006399133 -566.780478985959 -0.000000625128 -566.780479101755 -0.000000115796 -566.780479106337 -0.000000004582 -566.780479110142 -0.000000003805 -566.780479110323 -0.000000000181 -566.780479110328 -0.000000000005 -566.780479110327 0.000000000001 -566.780479110 15 5.558848337548e+02 -2.896403975306e+03 9.810205425114e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=110793364. IVT= 108655 IEndB= 108655 NGot= 939524096 MDV= 831274871 LenX= 831274871 LenY= 831245189 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523671 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=110692358. 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.85D-15 1.28D-09 XBig12= 1.14D+03 2.94D+01. AX will form 78 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.85D-15 1.28D-09 XBig12= 1.54D+02 3.25D+00. 75 vectors produced by pass 2 Test12= 7.85D-15 1.28D-09 XBig12= 9.34D-01 1.53D-01. 75 vectors produced by pass 3 Test12= 7.85D-15 1.28D-09 XBig12= 4.08D-04 3.07D-03. 59 vectors produced by pass 4 Test12= 7.85D-15 1.28D-09 XBig12= 5.24D-08 2.31D-05. 13 vectors produced by pass 5 Test12= 7.85D-15 1.28D-09 XBig12= 8.63D-12 3.16D-07. 2 vectors produced by pass 6 Test12= 7.85D-15 1.28D-09 XBig12= 1.57D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 377 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.289 -30.043 208.706 -2.405 -3.811 60.419 622.677 -51.831 428.197 -9.112 -11.889 89.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1173.100S 2017-07-12T11:03:00.000+02:00 -13.99959 -9.95879 -9.95203 -9.94114 -9.93649 -9.92974 -9.92229 -9.92143 -9.92068 -9.92061 -9.91987 -9.91844 -9.91285 -9.91094 -0.86848 -0.79707 -0.73962 -0.73474 -0.70732 -0.69969 -0.66134 -0.62891 -0.59382 -0.57591 -0.56065 -0.53897 -0.51037 -0.47031 -0.46605 -0.43779 -0.43485 -0.41538 -0.40696 -0.39658 -0.38208 -0.37121 -0.36554 -0.35784 -0.34966 -0.33896 -0.32725 -0.31968 -0.30147 -0.28868 -0.26491 -0.26164 -0.25135 -0.23131 -0.21727 -0.20572 -0.19685 -0.09801 -0.06618 -0.06118 -0.05120 -0.03607 0.01431 0.04526 0.05258 0.05386 0.08503 0.08973 0.09548 0.10359 0.11579 0.12127 0.12377 0.12766 0.13290 0.14957 0.16714 0.17558 0.19534 0.19990 0.20508 0.21751 0.22578 0.22879 0.24103 0.25190 0.25900 0.26592 0.27001 0.27965 0.28759 0.29567 0.31431 0.31987 0.32351 0.33527 0.33847 0.34053 0.35022 0.35545 0.35763 0.36182 0.37437 0.37657 0.37857 0.39038 0.39313 0.39822 0.40136 0.40452 0.41679 0.42383 0.43422 0.44988 0.45404 0.46906 0.47968 0.48254 0.50621 0.50867 0.53574 0.53865 0.56196 0.57938 0.60261 0.60737 0.62702 0.63787 0.64742 0.65404 0.66715 0.67360 0.70201 0.74203 0.76931 0.81645 0.85430 0.87957 0.88284 0.89835 0.90759 0.92345 0.93629 0.94800 0.95711 0.98379 1.02370 1.05270 1.10547 1.11819 1.14595 1.15175 1.15748 1.18552 1.23865 1.24978 1.26963 1.35388 1.38017 1.43301 1.46002 1.48429 13.36792 22.26397 22.39580 22.47686 22.50473 22.53016 22.55258 22.60407 22.62433 22.65443 22.69067 22.73497 22.75512 22.78736 31.53651 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 22 23 24 25 I N C C C C C C C C C C C C C H H H H H H H H H H 0.088768 -0.058382 0.572357 -0.282527 -0.517505 -0.372613 0.185768 -0.294953 -0.167396 -0.244243 -0.232814 -0.318092 -0.197039 -0.179493 -0.369253 0.281695 0.229082 0.215042 0.249858 0.231403 0.230894 0.237205 0.238340 0.232019 0.241878 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I N C C C C C C C C C C C C C 0.088768 -0.058382 0.572357 -0.000832 -0.517505 -0.143530 0.185768 -0.079910 0.082462 -0.012840 0.004391 -0.087198 0.041301 0.052526 -0.127375 0.00000 7.29019316e-01 1.08187711e+00 -8.07224183e-02 3.19288537e+02 -3.00427690e+01 2.08705506e+02 -2.40479340e+00 -3.81084236e+00 6.04192221e+01 -10.8865 -7.9441 -2.7103 -0.0003 -0.0001 0.0003 3.4112 45.8288 56.2721 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 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|A|A|A|A|A|A|A|A|A|A|A|A -6.0418 45.8256 56.2714 98.4797 132.4381 156.6374 188.6322 221.6022 258.1120 288.7641 331.6025 403.1293 438.8156 487.7651 499.0657 542.5337 551.6078 612.5604 630.3250 665.1129 716.7974 742.0648 756.4142 787.2786 823.5058 861.1916 868.8101 881.1333 903.6385 951.6431 957.8291 962.1004 985.5096 990.5957 995.0038 1005.0095 1037.3308 1044.8582 1089.0904 1108.2459 1165.4504 1173.8294 1200.5135 1218.7260 1281.7931 1286.4508 1304.7420 1312.3846 1329.9841 1364.7666 1409.9479 1419.2874 1447.1465 1460.2523 1551.8581 1557.1212 1573.8624 1591.3180 1638.1371 3106.1703 3124.2578 3127.6057 3132.7478 3133.2161 3146.0290 3150.5484 3159.7515 3171.6095 3173.4480 4.0952 8.2604 4.7661 4.1621 4.4162 5.6572 6.0982 2.5234 8.7598 4.2213 5.5963 3.3347 3.0482 3.4324 3.9560 3.2628 7.5183 6.9969 6.6934 6.4066 3.1389 1.6438 1.2763 2.3230 5.2111 1.7287 2.3491 1.6382 1.6476 1.3862 1.4652 6.7188 1.3570 6.6402 1.3348 1.1714 2.4140 2.1754 1.6325 1.8463 1.0780 1.0672 2.0368 1.2803 1.6768 3.5112 1.5981 1.7025 2.7250 4.5234 1.9744 2.2407 2.2379 2.6950 5.3108 5.5329 5.6447 6.4133 5.7920 1.0919 1.0886 1.0870 1.0876 1.0861 1.0897 1.0942 1.0952 1.1011 1.1002 0.0001 0.0102 0.0089 0.0238 0.0456 0.0818 0.1278 0.0730 0.3438 0.2074 0.3626 0.3193 0.3458 0.4811 0.5805 0.5658 1.3478 1.5469 1.5668 1.6698 0.9502 0.5333 0.4302 0.8483 2.0821 0.7554 1.0447 0.7494 0.7927 0.7396 0.7920 3.6642 0.7765 3.8391 0.7786 0.6971 1.5304 1.3993 1.1409 1.3361 0.8627 0.8664 1.7295 1.1204 1.6232 3.4237 1.6029 1.7277 2.8399 4.9640 2.3126 2.6593 2.7613 3.3858 7.5355 7.9041 8.2381 9.5686 9.1575 6.2069 6.2603 6.2647 6.2891 6.2820 6.3544 6.3990 6.4425 6.5256 6.5280 0.6852 0.4237 1.7406 1.3944 0.2911 0.3777 0.1846 0.1790 2.2980 1.4755 1.1681 3.2782 8.6869 4.6315 1.5639 8.9381 28.8229 0.7385 5.6894 14.8856 5.7660 48.2308 40.1738 61.5307 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