Gaussian 09 GINC-KIMIK2070 CBGUSER 000007148 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:7,2,10,8,9,5,6,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:20O1CC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s1s2s3;s3;s3;s2;s5;s6;s8s9;s2;s2;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13716.inp" -scrdir="/scratch/" chk=000007148.chk nprocshared=4 mem=3GB #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 000007148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 3 5 5 6 6 7 7 7 8 8 9 9 10 4 4 7 11 12 4 5 6 8 13 9 14 15 16 17 10 18 10 19 20 1.2482 1.5392 1.5206 1.0954 1.0955 1.4542 1.3949 1.395 1.3948 1.0854 1.3949 1.0868 1.0949 1.0943 1.095 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 11 4 4 5 1 1 2 3 3 8 3 3 9 2 2 2 15 15 16 5 5 10 6 6 10 8 8 9 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 7 11 12 11 12 12 5 6 6 2 3 3 8 13 13 9 14 14 15 16 17 16 17 17 10 18 18 10 19 19 9 20 20 113.5586 108.4834 108.5153 108.4469 108.2914 109.4953 119.9989 120.0055 119.9956 119.2458 120.7979 119.9563 120.0107 122.5763 117.413 119.9902 121.4192 118.5906 110.9768 110.4172 110.9742 108.2538 107.8446 108.2669 119.993 120.041 119.9659 120.0065 120.0187 119.9748 120.0039 119.9986 119.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 12 12 4 4 4 11 11 11 12 12 12 5 5 6 6 4 4 6 6 4 4 5 5 3 3 13 13 3 3 14 14 5 5 18 18 6 6 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 1 3 1 3 1 3 15 16 17 15 16 17 15 16 17 1 2 1 2 8 13 8 13 9 14 9 14 10 18 10 18 10 19 10 19 9 20 9 20 8 20 8 20 -0.7765 179.2752 119.869 -60.0793 -121.2473 58.8044 60.0713 -179.8849 -59.8262 -60.5948 59.4491 179.5077 -179.3317 -59.2878 60.7708 -179.9522 -0.0048 0.0279 179.9754 179.9897 0.0307 0.0095 -179.9495 -179.9849 0.0145 -0.0048 179.9947 -0.0095 -179.9966 179.9516 -0.0355 0.0 179.9992 -179.9994 -0.0002 0.0047 -179.9986 179.9918 -0.0115 0.0 -179.9967 -179.9992 0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3108 LenP2D= 11192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 8.95D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00493 0.00695 0.01372 0.01910 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.03933 0.04822 0.05621 0.05672 0.09335 0.12881 0.13976 0.16000 0.16000 0.16000 0.16000 0.16011 0.16048 0.16298 0.21576 0.21996 0.22025 0.23036 0.23993 0.25084 0.26489 0.29422 0.30608 0.33996 0.34187 0.34247 0.34260 0.34376 0.35193 0.35269 0.35272 0.35296 0.35431 0.38168 0.42207 0.42881 0.46208 0.46464 0.46629 0.50076 0.83752 RFO step: Lambda=-5.56034371D-07. 1 2 3 0.00120857 0.00000102 0.00000000 0.00000065 0.00000009 0.00000009 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 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 2.39301 2.89762 2.90638 2.09680 2.09660 2.84737 2.68682 2.68691 2.66690 2.06932 2.66168 2.06985 2.08491 2.08786 2.08495 2.67312 2.07035 2.67630 2.07033 2.07090 1.97469 1.89098 1.89141 1.92936 1.92949 1.84260 2.14080 2.06532 2.07706 2.10891 2.10112 2.07316 2.10146 2.10009 2.08164 2.10453 2.05873 2.11993 1.93500 1.93034 1.93505 1.89732 1.86717 1.89723 2.09626 2.09302 2.09391 2.09474 2.09409 2.09435 2.09232 2.09468 2.09618 -0.00132 3.14019 2.14443 -0.99725 -2.14754 0.99396 1.03547 3.14146 -1.03581 -1.08887 1.01712 3.12303 -3.12274 -1.01674 1.08917 -3.14052 0.00116 0.00111 -3.14040 3.14154 -0.00005 -0.00009 3.14151 -3.14157 -0.00005 0.00006 3.14157 0.00005 -3.14152 -3.14155 0.00007 0.00001 -3.14159 -3.14150 0.00009 0.00003 3.14157 3.14159 -0.00005 -0.00005 3.14159 3.14154 0.00000 -0.00020 0.00000 -0.00006 -0.00002 0.00002 0.00006 -0.00020 0.00007 0.00018 -0.00003 0.00002 -0.00004 -0.00002 -0.00011 -0.00002 -0.00005 -0.00003 0.00008 -0.00003 -0.00003 0.00017 -0.00002 -0.00003 -0.00008 -0.00008 0.00003 -0.00014 0.00002 0.00011 0.00008 0.00002 -0.00010 -0.00004 0.00011 -0.00007 -0.00006 0.00004 0.00002 0.00007 -0.00001 0.00006 -0.00004 -0.00005 -0.00003 -0.00003 0.00005 -0.00002 -0.00002 0.00007 -0.00005 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00004 0.00003 0.00002 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 0.00000 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 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00008 -0.00004 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00005 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00003 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 0.00000 -0.00027 -0.00015 -0.00021 -0.00005 0.00006 0.00027 -0.00045 0.00016 0.00037 -0.00011 0.00001 -0.00013 -0.00005 -0.00036 -0.00007 -0.00014 -0.00009 0.00016 -0.00010 -0.00009 0.00092 0.00024 0.00005 -0.00050 -0.00050 -0.00027 -0.00046 0.00003 0.00043 0.00022 0.00012 -0.00033 -0.00019 0.00061 -0.00042 -0.00026 0.00006 0.00021 0.00044 -0.00009 0.00039 -0.00031 -0.00018 -0.00027 -0.00010 0.00029 -0.00019 -0.00007 0.00041 -0.00035 0.00019 -0.00013 -0.00006 0.00062 0.00151 0.00077 0.00167 0.00061 0.00150 0.00007 -0.00009 -0.00024 -0.00053 -0.00069 -0.00083 0.00041 0.00025 0.00011 0.00023 -0.00066 0.00010 -0.00079 -0.00006 0.00000 0.00007 0.00013 0.00003 0.00009 -0.00010 -0.00003 0.00001 -0.00001 -0.00005 -0.00007 0.00005 0.00005 -0.00002 -0.00002 -0.00007 0.00000 -0.00004 0.00002 0.00004 -0.00003 0.00004 -0.00003 -0.00026 -0.00014 -0.00022 -0.00004 0.00007 0.00026 -0.00045 0.00016 0.00036 -0.00009 0.00000 -0.00012 -0.00004 -0.00035 -0.00007 -0.00013 -0.00008 0.00016 -0.00009 -0.00008 0.00092 0.00024 0.00006 -0.00049 -0.00049 -0.00031 -0.00046 0.00002 0.00045 0.00029 0.00008 -0.00037 -0.00020 0.00059 -0.00039 -0.00027 0.00004 0.00023 0.00042 -0.00010 0.00037 -0.00029 -0.00018 -0.00025 -0.00010 0.00028 -0.00019 -0.00007 0.00041 -0.00034 0.00019 -0.00013 -0.00007 0.00065 0.00154 0.00082 0.00172 0.00061 0.00150 0.00006 -0.00010 -0.00023 -0.00055 -0.00070 -0.00084 0.00042 0.00027 0.00013 0.00023 -0.00066 0.00010 -0.00079 -0.00006 0.00000 0.00007 0.00013 0.00003 0.00009 -0.00010 -0.00003 0.00001 -0.00001 -0.00005 -0.00007 0.00005 0.00005 -0.00002 -0.00002 -0.00007 0.00000 -0.00004 0.00002 0.00004 -0.00003 0.00004 -0.00003 2.39274 2.89747 2.90615 2.09676 2.09667 2.84764 2.68637 2.68707 2.66727 2.06923 2.66167 2.06973 2.08486 2.08751 2.08488 2.67300 2.07027 2.67646 2.07024 2.07081 1.97561 1.89122 1.89146 1.92888 1.92901 1.84228 2.14034 2.06534 2.07751 2.10921 2.10120 2.07278 2.10125 2.10068 2.08125 2.10426 2.05877 2.12015 1.93542 1.93025 1.93542 1.89703 1.86700 1.89698 2.09617 2.09330 2.09372 2.09467 2.09450 2.09402 2.09251 2.09456 2.09612 -0.00067 -3.14146 2.14526 -0.99553 -2.14693 0.99547 1.03552 3.14136 -1.03605 -1.08942 1.01641 3.12219 -3.12231 -1.01647 1.08930 -3.14029 0.00050 0.00121 -3.14119 3.14148 -0.00005 -0.00002 -3.14155 -3.14154 0.00004 -0.00004 3.14154 0.00006 -3.14153 3.14159 0.00000 0.00006 -3.14154 -3.14152 0.00006 -0.00004 3.14156 3.14155 -0.00003 -0.00002 3.14156 3.14158 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000056 0.003583 0.001209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.742471e-07 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 2 3 3 3 5 5 6 6 7 7 7 8 8 9 9 10 4 4 7 11 12 4 5 6 8 13 9 14 15 16 17 10 18 10 19 20 1.2663 1.5334 1.538 1.1096 1.1095 1.5068 1.4218 1.4218 1.4113 1.095 1.4085 1.0953 1.1033 1.1048 1.1033 1.4146 1.0956 1.4162 1.0956 1.0959 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 4 4 7 7 11 4 4 5 1 1 2 3 3 8 3 3 9 2 2 2 15 15 16 5 5 10 6 6 10 8 8 9 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 7 11 12 11 12 12 5 6 6 2 3 3 8 13 13 9 14 14 15 16 17 16 17 17 10 18 18 10 19 19 9 20 20 113.1416 108.3452 108.3696 110.5444 110.5517 105.573 122.6588 118.3342 119.0069 120.8319 120.3851 118.783 120.4046 120.3262 119.2692 120.5807 117.9565 121.4628 110.8672 110.6006 110.8703 108.7085 106.9812 108.7034 120.107 119.9209 119.972 120.0198 119.9825 119.9977 119.8809 120.0166 120.1025 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 11 11 12 12 4 4 4 11 11 11 12 12 12 5 5 6 6 4 4 6 6 4 4 5 5 3 3 13 13 3 3 14 14 5 5 18 18 6 6 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 1 3 1 3 1 3 15 16 17 15 16 17 15 16 17 1 2 1 2 8 13 8 13 9 14 9 14 10 18 10 18 10 19 10 19 9 20 9 20 8 20 8 -0.0755 -180.0806 122.867 -57.138 -123.045 56.9499 59.3278 179.9922 -59.3477 -62.3879 58.2766 178.9366 -178.9196 -58.2552 62.4049 -179.9386 0.0664 0.0634 -179.9315 179.997 -0.0029 -0.005 -180.0049 -179.9986 -0.003 0.0034 179.9989 0.0026 -179.9958 180.0025 0.0041 0.0007 -179.9997 -179.9947 0.0049 0.0015 179.9985 179.9999 -0.0031 -0.0031 179.9999 179.9972 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:7,2,10,8,9,5,6,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:20O1CC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s1s2s3;s3;s3;s2;s5;s6;s8s9;s2;s2;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.409271 0.000000 2.351881 2.592151 0.000000 1.248203 1.539241 1.454174 0.000000 3.603839 2.922924 1.394946 2.467574 0.000000 2.794182 3.871507 1.394986 2.467691 2.416099 0.000000 2.773663 1.520593 3.911141 2.559775 4.431505 5.026463 0.000000 4.766482 4.316835 2.416113 3.746624 1.394791 2.789968 5.826239 0.000000 4.187974 5.007969 2.415998 3.746655 2.789614 1.394905 6.290639 2.416015 0.000000 4.999455 5.186801 2.789766 4.243939 2.415812 2.416097 6.626588 1.394846 1.394872 0.000000 3.102306 1.095447 2.861276 2.153692 2.876575 4.174083 2.136905 4.194855 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4.346448 2.448552 2.446541 6.740832 1.414556 1.416238 0.000000 3.153336 1.109577 2.854103 2.157156 2.913869 4.191645 2.189592 4.256824 5.214121 5.243089 0.000000 3.154488 1.109475 2.853112 2.157399 2.912456 4.190488 2.189608 4.255142 5.212596 5.241361 1.767225 0.000000 4.062335 2.647937 2.189267 2.806507 1.095036 3.447938 4.162445 2.168385 3.923026 3.435590 2.366754 2.365592 0.000000 2.459332 4.200171 2.163697 2.674637 3.431888 1.095320 5.101351 3.920667 2.189534 3.449238 4.627627 4.626809 4.339977 0.000000 2.761294 2.188947 4.256825 2.826117 4.994723 5.222778 1.103286 6.375635 6.553986 7.049231 2.556079 3.109370 4.732086 5.107181 0.000000 3.900480 2.186745 4.790752 3.517324 5.127219 6.016134 1.104846 6.525322 7.242885 7.463370 2.526554 2.526479 4.534009 6.135879 1.794407 0.000000 2.762526 2.189001 4.256223 2.826326 4.994022 5.221868 1.103306 6.374635 6.552815 7.048034 3.109442 2.556302 4.731661 5.106408 1.773568 1.794366 0.000000 5.838063 5.058123 3.449971 4.742627 2.175875 3.921232 6.594898 1.095584 3.443080 2.179386 4.757885 4.756201 2.493132 5.016231 7.080877 7.025907 7.079893 0.000000 4.885067 6.041943 3.449802 4.688594 3.923621 2.174039 7.251398 3.442977 1.095573 2.181168 6.223403 6.221877 5.018593 2.527734 7.364385 8.179283 7.363115 4.348513 0.000000 6.153193 6.356641 3.936282 5.442250 3.440991 3.439533 7.825162 2.180104 2.182542 1.095872 6.266108 6.264278 4.338018 4.358673 8.135430 8.523391 8.134113 2.510095 2.513619 0.000000 3.3433053 0.7777365 0.6359760 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3096 LenP2D= 11125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.01D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -423.395531157307 -423.467701065834 -0.072169908527 -423.530267105207 -0.062566039374 -423.164955601777 0.365311503430 -423.578965332797 -0.414009731020 -423.609450511346 -0.030485178549 -423.609623117168 -0.000172605822 -423.609650280953 -0.000027163785 -423.609655142911 -0.000004861958 -423.609683246390 -0.000028103480 -423.609683215658 0.000000030733 -423.609683349925 -0.000000134267 -423.609683387048 -0.000000037123 -423.609683397710 -0.000000010662 -423.609683397994 -0.000000000285 -423.609683398019 -0.000000000025 -423.609683398015 0.000000000005 -423.609683398 17 4.219961075310e+02 -1.949287442278e+03 6.220908470674e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27403499. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.07961673e-01 1.06481868e+00 -3.38042942e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.010706804 -0.027366433 0.000029106 -0.002039201 -0.006461590 0.000528241 0.002428715 0.006728795 -0.000029341 0.024450740 0.012093758 -0.000129746 -0.007349460 0.016232517 -0.000044907 -0.009788555 -0.016188027 0.000041992 0.003204927 -0.004092527 -0.000198220 -0.003346428 0.010549911 -0.000028372 -0.003431316 -0.009676318 0.000012724 -0.013370158 0.003150913 0.000035803 -0.005122288 0.007933931 -0.003561416 -0.005242707 0.007984457 0.003208944 0.006648894 0.002078151 0.000004610 0.007519060 -0.002637880 -0.000009433 0.001978118 -0.004184993 -0.003310623 0.003898913 0.006035307 -0.000000395 0.001896510 -0.004103293 0.003436968 -0.002460237 0.005960294 -0.000003401 -0.003832024 -0.005114235 0.000009649 -0.006750305 0.001077262 0.000007817 0.027366433 0.007510998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -423.616545210429 -423.616566133896 -0.000020923467 -423.616562097067 0.000004036829 -423.616567929934 -0.000005832867 -423.616568097968 -0.000000168034 -423.616568111547 -0.000000013579 -423.616568115859 -0.000000004312 -423.616568116318 -0.000000000459 -423.616568116329 -0.000000000011 -423.616568116336 -0.000000000007 -423.616568116 10 4.213992404967e+02 -1.934613843088e+03 6.151170513052e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27402230. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 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 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 -18.752556 -9.987662 -9.924384 -9.922909 -9.922582 -9.920172 -9.918039 -9.915234 -9.908363 -9.882951 -0.947132 -0.788843 -0.713756 -0.689698 -0.685622 -0.600029 -0.562743 -0.547226 -0.494799 -0.462174 -0.425221 -0.414280 -0.411582 -0.400151 -0.385041 -0.364681 -0.350261 -0.335911 -0.319987 -0.319842 -0.315850 -0.304117 -0.299184 -0.240266 -0.236724 -0.201765 -0.095445 -0.049360 -0.009129 0.082193 0.086575 0.098904 0.109641 0.121573 0.130994 0.148649 0.156406 0.161218 0.163609 0.180483 0.192095 0.194732 0.204393 0.211091 0.222157 0.242803 0.264789 0.266133 0.273180 0.280652 0.300468 0.302422 0.318474 0.320297 0.340583 0.345531 0.359834 0.364573 0.371953 0.382224 0.396187 0.413023 0.413614 0.415405 0.421654 0.470273 0.471052 0.477903 0.479109 0.523106 0.561644 0.587607 0.610839 0.617600 0.637437 0.661885 0.710458 0.737417 0.773739 0.801944 0.865355 0.897666 0.898432 0.935249 0.951622 0.965923 0.973852 1.043147 1.071234 1.087744 1.090449 1.098613 1.135982 1.159284 1.198055 1.290790 1.295107 1.391586 1.473164 1.662793 22.288696 22.493157 22.542277 22.566430 22.594370 22.654849 22.669147 22.676939 22.763945 41.543354 29.117140 15.956226 15.953707 15.954644 15.956109 15.955611 15.955745 15.954546 15.956252 15.957347 2.618865 1.510139 1.534640 1.562186 1.593811 1.500807 1.469491 1.495726 1.284564 1.341871 1.301826 0.944203 1.478080 1.260880 1.191162 1.914169 1.086803 1.320016 1.256215 1.249957 1.500328 1.472122 1.288692 1.172636 1.303869 2.329233 1.732751 1.384334 1.707706 1.179524 1.043287 1.744519 1.219300 1.131757 1.185727 1.010108 1.343363 1.432267 1.234318 1.061875 0.973065 1.345560 1.271824 1.293064 1.138666 1.351301 1.283094 1.473826 1.388854 1.750056 1.291132 1.302164 1.261128 1.934711 1.830502 1.319132 1.564354 1.426475 2.043948 1.484087 2.015622 2.196680 1.947786 1.520147 2.070536 1.422995 2.160134 2.728070 1.522969 2.738683 2.187171 2.230449 3.361580 2.145557 2.024618 2.321216 2.635757 2.271165 2.653511 2.224085 2.803547 3.015880 2.985676 3.020257 2.956752 2.937568 2.978691 3.074473 2.459867 2.634393 2.709074 2.626657 2.876210 2.597984 2.577434 2.651502 2.709160 2.749260 2.896679 5.152620 57.411528 57.412886 57.405958 57.410640 57.399562 57.384937 57.385859 57.395091 57.380425 105.844736 4.213992404967D+02 PT315.700S 2017-04-14T09:02:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C C C H H H H H H H H H H -0.218045 -0.484241 0.313489 0.120642 -0.347784 -0.361188 -0.691157 -0.257631 -0.230211 -0.227284 0.230528 0.229406 0.255412 0.281930 0.231283 0.210999 0.230679 0.235515 0.238687 0.238972 0.00000 -9.92017 -9.91804 -9.91523 -9.90836 -9.88295 -0.94713 -0.78884 -0.71376 -0.68970 -0.68562 -0.60003 -0.56274 -0.54723 -0.49480 -0.46217 -0.42522 -0.41428 -0.41158 -0.40015 -0.38504 -0.36468 -0.35026 -0.33591 -0.31999 -0.31984 -0.31585 -0.30412 -0.29918 -0.24027 -0.23672 -0.20176 -0.09545 -0.04936 -0.00913 0.08219 0.08657 0.09890 0.10964 0.12157 0.13099 0.14865 0.15641 0.16122 0.16361 0.18048 0.19210 0.19473 0.20439 0.21109 0.22216 0.24280 0.26479 0.26613 0.27318 0.28065 0.30047 0.30242 0.31847 0.32030 0.34058 0.34553 0.35983 0.36457 0.37195 0.38222 0.39619 0.41302 0.41361 0.41541 0.42165 0.47027 0.47105 0.47790 0.47911 0.52311 0.56164 0.58761 0.61084 0.61760 0.63744 0.66188 0.71046 0.73742 0.77374 0.80194 0.86535 0.89767 0.89843 0.93525 0.95162 0.96592 0.97385 1.04315 1.07123 1.08774 1.09045 1.09861 1.13598 1.15928 1.19805 1.29079 1.29511 1.39159 1.47316 1.66279 22.28870 22.49316 22.54228 22.56643 22.59437 22.65485 22.66915 22.67694 22.76394 41.54335 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 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 -18.75256 -9.98766 -9.92438 -9.92291 -9.92258 -9.92017 -9.91804 -9.91523 -9.90836 -9.88295 -0.94713 -0.78884 -0.71376 -0.68970 -0.68562 -0.60003 -0.56274 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-0.00968 -0.69240 0.01301 0.62611 0.12652 -0.00062 -0.07772 -1.98042 -1.98961 1.85285 0.51105 1.75695 -0.52550 -0.47829 -0.81130 0.00125 0.20613 -0.09080 -0.65944 -0.46613 0.16389 0.94467 -0.21853 -0.26947 0.04164 -0.00335 0.00604 -1.59892 -1.23568 0.64843 1.84970 2.46909 -0.13685 2.21818 0.45711 -2.16073 -0.21869 -0.07138 0.09951 -0.00404 -0.06310 -0.04166 -0.02018 0.05053 -0.05674 -0.03142 -0.00907 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|20 H 1S|2S 1.13255 0.85915 0.97643 0.86913 1.31422 1.09839 0.95036 0.42277 0.24462 0.35768 1.17425 0.81419 0.72462 0.64093 0.87545 0.89019 0.91608 0.08453 0.17070 0.19014 1.17439 0.81387 0.75456 0.46982 0.90075 0.91921 0.77900 -0.08409 -0.24674 0.23381 1.17466 0.81378 0.79280 0.36128 0.92328 0.87124 0.65309 0.03312 0.05784 0.18255 1.17440 0.81400 0.75330 0.57046 0.93122 0.93146 0.74393 0.05457 0.12674 0.24522 1.17441 0.81402 0.75632 0.55608 0.92394 0.95274 0.72447 0.05376 0.17384 0.21522 1.17423 0.81436 0.72353 0.69546 0.85186 0.92295 0.93368 0.13579 0.18915 0.24278 1.17441 0.81412 0.75453 0.52817 0.91611 0.93648 0.75399 0.00240 0.11773 0.24423 1.17441 0.81414 0.75551 0.52926 0.92645 0.92889 0.75024 0.03454 0.06786 0.24543 1.17445 0.81414 0.75953 0.52884 0.94272 0.91386 0.73579 0.14664 -0.03107 0.23861 0.50789 0.26086 0.50794 0.26079 0.51796 0.23808 0.50951 0.21278 0.50878 0.26035 0.51076 0.28064 0.50878 0.26044 0.51556 0.25446 0.51527 0.25153 0.51534 0.25139 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C C C H H H H H H H H H H -0.225280 -0.481075 0.285410 0.136362 -0.345301 -0.344808 -0.683787 -0.242160 -0.226725 -0.223509 0.231245 0.231266 0.243963 0.277703 0.230871 0.208602 0.230787 0.229973 0.233199 0.233265 0.00000 -7.24697936e-01 1.09181473e+00 -2.13659005e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8420 2.7751 -0.0054 3.3308 -54.1833 -57.5991 -62.0010 6.0367 -0.0077 -0.0116 3.7445 0.3288 -4.0732 6.0367 -0.0077 -0.0116 -43.4530 0.6671 -0.1661 -21.3043 8.5014 -0.1031 4.2704 -3.7126 -0.0877 0.0684 -1734.6334 -433.9256 -79.0065 6.6490 -0.7187 2.5318 0.2922 -0.7239 0.4239 -373.1706 -334.5627 -94.5982 0.0723 -0.2763 -5.5084 0 -423.6165681 5.663E-9 1.071E-4 2.7839188,0.2444212,-3.0283401,4.4881264,-0.005748,-0.0085925 C01 [X(C9H10O1)] -0.7246979 1.0918147 -0.0021366 @ -0.000089968 0.000184466 -0.000000341 -0.000048568 -0.000124984 -0.000048331 -0.000286349 0.000219254 0.000000101 0.000148642 -0.000175666 0.000023424 0.000476060 -0.000211443 0.000006322 0.000051366 -0.000139391 -0.000010912 -0.000078143 0.000160730 0.000002781 -0.000203275 0.000071819 -0.000004038 0.000035002 -0.000138172 0.000000158 -0.000005592 0.000098259 0.000003130 0.000050503 0.000017457 0.000021013 0.000036663 0.000025368 0.000016575 -0.000086983 0.000026080 -0.000003467 -0.000019654 0.000036156 0.000001203 0.000051574 0.000017316 0.000024292 -0.000056984 -0.000092433 -0.000003650 0.000044237 0.000021559 -0.000028223 -0.000023614 -0.000043711 0.000000901 -0.000022248 0.000053250 -0.000000120 0.000027329 -0.000005912 -0.000000816 124.09570000000001 AuxInfo=1/0/N:7,2,10,8,9,5,6,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:20O1CC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s1s2s3;s3;s3;s2;s5;s6;s8s9;s2;s2;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000007148 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:7,2,10,8,9,5,6,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:20O1CC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s1s2s3;s3;s3;s2;s5;s6;s8s9;s2;s2;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11392.inp" -scrdir="/scratch/" chk=000007148-Freq.chk nprocshared=8 mem=21GB #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 000007148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000489 0.000108 0.004282 0.001626 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.104749e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 474.4809764230 120 280 120 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:7,2,10,8,9,5,6,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:20O1CC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s1s2s3;s3;s3;s2;s5;s6;s8s9;s2;s2;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.438257 0.000000 2.409178 2.616564 0.000000 1.266324 1.533354 1.506765 0.000000 3.706199 3.015902 1.421804 2.569828 0.000000 2.826596 3.906654 1.421850 2.515078 2.450263 0.000000 2.805912 1.537988 3.959516 2.563243 4.542863 5.077458 0.000000 4.867589 4.427125 2.458502 3.856983 1.411265 2.825649 5.953254 0.000000 4.234957 5.074585 2.458302 3.819489 2.828049 1.408498 6.368796 2.450068 0.000000 5.081620 5.286982 2.840411 4.346448 2.448552 2.446541 6.740832 1.414556 1.416238 0.000000 3.153336 1.109577 2.854102 2.157156 2.913868 4.191645 2.189592 4.256824 5.214121 5.243089 0.000000 3.154489 1.109475 2.853111 2.157400 2.912456 4.190488 2.189608 4.255142 5.212596 5.241361 1.767226 0.000000 4.062334 2.647936 2.189266 2.806506 1.095036 3.447937 4.162445 2.168386 3.923027 3.435591 2.366753 2.365592 0.000000 2.459333 4.200171 2.163697 2.674637 3.431888 1.095320 5.101352 3.920667 2.189534 3.449237 4.627627 4.626809 4.339977 0.000000 2.761293 2.188947 4.256824 2.826117 4.994723 5.222778 1.103285 6.375635 6.553987 7.049232 2.556080 3.109370 4.732085 5.107181 0.000000 3.900480 2.186745 4.790752 3.517324 5.127218 6.016134 1.104847 6.525322 7.242886 7.463370 2.526554 2.526478 4.534009 6.135880 1.794407 0.000000 2.762526 2.189001 4.256222 2.826326 4.994021 5.221868 1.103306 6.374634 6.552815 7.048034 3.109442 2.556301 4.731660 5.106409 1.773568 1.794366 0.000000 5.838063 5.058122 3.449970 4.742626 2.175875 3.921232 6.594897 1.095583 3.443080 2.179387 4.757884 4.756200 2.493132 5.016230 7.080876 7.025906 7.079892 0.000000 4.885068 6.041943 3.449803 4.688595 3.923622 2.174039 7.251399 3.442977 1.095573 2.181168 6.223403 6.221877 5.018594 2.527734 7.364385 8.179283 7.363116 4.348513 0.000000 6.153194 6.356641 3.936282 5.442250 3.440991 3.439532 7.825162 2.180104 2.182542 1.095872 6.266108 6.264278 4.338018 4.358673 8.135430 8.523391 8.134113 2.510095 2.513620 0.000000 C9H10O 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 0 124.09570000000001 AuxInfo=1/0/N:7,2,10,8,9,5,6,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1/rA:20O1CC3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;s1s2s3;s3;s3;s2;s5;s6;s8s9;s2;s2;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 3.3433057 0.7777364 0.6359760 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= 3240 NPrTT= 16530 LenC2= 3096 LenP2D= 11125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.01D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -423.410989640865 -423.477791172399 -0.066801531535 -423.532351399986 -0.054560227586 -423.206673629928 0.325677770058 -423.590604102908 -0.383930472980 -423.616229630753 -0.025625527844 -423.616514991792 -0.000285361039 -423.616533534053 -0.000018542261 -423.616539139249 -0.000005605196 -423.616564251962 -0.000025112714 -423.616564255937 -0.000000003974 -423.616564357890 -0.000000101954 -423.616564385434 -0.000000027544 -423.616564401128 -0.000000015693 -423.616564401453 -0.000000000326 -423.616564401471 -0.000000000018 -423.616564401470 0.000000000001 -423.616564401 17 4.213992529844e+02 -1.934613834729e+03 6.151170409197e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27402670. IVT= 63670 IEndB= 63670 NGot= 2818572288 MDV= 2792151189 LenX= 2792151189 LenY= 2792136348 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27398208. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.80D-15 1.59D-09 XBig12= 2.79D+02 1.16D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.80D-15 1.59D-09 XBig12= 7.71D+01 1.61D+00. 60 vectors produced by pass 2 Test12= 4.80D-15 1.59D-09 XBig12= 2.62D-01 7.58D-02. 60 vectors produced by pass 3 Test12= 4.80D-15 1.59D-09 XBig12= 6.82D-05 1.32D-03. 36 vectors produced by pass 4 Test12= 4.80D-15 1.59D-09 XBig12= 1.75D-08 1.80D-05. 5 vectors produced by pass 5 Test12= 4.80D-15 1.59D-09 XBig12= 2.45D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 4.80D-15 1.59D-09 XBig12= 8.90D-16 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 283 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.812 -3.421 102.187 0.017 0.014 49.061 243.603 -24.021 224.627 0.059 0.028 75.140 (Enter /mnt/data/applications/G09/g09/l716.exe) PT468.200S 2017-04-14T09:05:07.000+02:00 -18.75256 -9.98766 -9.92438 -9.92291 -9.92258 -9.92017 -9.91804 -9.91523 -9.90836 -9.88295 -0.94713 -0.78884 -0.71376 -0.68970 -0.68562 -0.60003 -0.56274 -0.54723 -0.49480 -0.46217 -0.42522 -0.41428 -0.41158 -0.40015 -0.38504 -0.36468 -0.35026 -0.33591 -0.31999 -0.31984 -0.31585 -0.30412 -0.29918 -0.24027 -0.23672 -0.20177 -0.09545 -0.04936 -0.00913 0.08219 0.08658 0.09890 0.10964 0.12157 0.13099 0.14865 0.15641 0.16122 0.16361 0.18048 0.19209 0.19473 0.20439 0.21109 0.22216 0.24280 0.26478 0.26613 0.27318 0.28065 0.30047 0.30242 0.31847 0.32030 0.34058 0.34553 0.35984 0.36457 0.37195 0.38222 0.39619 0.41302 0.41361 0.41541 0.42166 0.47028 0.47105 0.47790 0.47911 0.52311 0.56164 0.58761 0.61084 0.61760 0.63744 0.66189 0.71046 0.73742 0.77374 0.80194 0.86535 0.89767 0.89843 0.93525 0.95162 0.96592 0.97385 1.04315 1.07123 1.08774 1.09045 1.09861 1.13598 1.15928 1.19805 1.29079 1.29511 1.39159 1.47317 1.66280 22.28870 22.49316 22.54228 22.56643 22.59437 22.65485 22.66915 22.67694 22.76395 41.54335 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 O C C C C C C C C C H H H H H H H H H H -0.225285 -0.481075 0.285406 0.136366 -0.345275 -0.344820 -0.683791 -0.242167 -0.226724 -0.223507 0.231243 0.231265 0.243962 0.277705 0.230871 0.208603 0.230786 0.229973 0.233198 0.233265 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.225285 -0.018567 0.285406 0.136366 -0.101313 -0.067115 -0.013531 -0.012194 0.006474 0.009757 0.00000 7.14107332e-01 -1.09876318e+00 8.30947393e-04 1.37811515e+02 -3.42108363e+00 1.02186539e+02 1.67838646e-02 1.35168855e-02 4.90613190e+01 -9.4525 -4.2921 -2.9871 0.0004 0.0007 0.0008 48.1691 79.3187 141.9364 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 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 48.1072 79.3059 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0.5434 0.7291 2.3631 3.6099 0.7972 0.8028 0.9719 1.2841 1.1249 1.1190 1.8199 0.8640 0.9371 2.4543 1.0852 1.4345 1.9114 10.2521 1.3935 2.4669 1.4307 1.3170 1.3698 2.7376 9.5032 10.0713 10.2152 5.5076 5.4868 5.8839 6.2032 6.2351 6.2532 6.3105 6.3829 6.4405 6.5148 2.1689 1.4050 0.0761 1.0841 0.8874 10.6020 0.1207 0.0675 1.2536 4.6027 5.0030 0.0999 7.1901 47.8825 1.1779 78.0608 0.0993 0.6520 1.6033 47.2399 2.0038 0.3910 0.2136 8.9248 1.0272 1.8244 13.6099 0.0393 2.8241 17.9714 139.6063 0.2587 3.0364 61.9076 1.7930 24.4962 13.7935 22.2615 11.8423 13.8677 1.2105 78.6778 45.4024 13.4766 33.4138 29.4108 10.4309 27.5024 31.3833 0.1032 6.6661 15.0203 25.2361 19.5338 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.29 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 0.12 0.00 0.00 0.16 0.00 0.00 -0.11 0.00 0.00 -0.27 0.00 0.00 0.10 0.00 0.00 -0.20 0.00 0.00 -0.10 0.14 0.00 -0.01 -0.14 0.00 -0.01 0.00 0.00 0.31 0.00 0.00 -0.18 0.13 -0.03 -0.33 0.00 0.00 -0.35 -0.13 0.02 -0.33 0.00 0.00 0.19 0.00 0.00 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