Gaussian 09 GINC-KIMIK2063 CBGUSER 000095315 EM64L-G09RevD.01 20-Jun-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 116.0737 0 1 AuxInfo=1/0/N:8,7,6,4,5,3,9,1,2/CRV:7.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s1s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20745.inp" -scrdir="/scratch/" chk=000095315.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 000095315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 23 9 4 5 7 10 6 11 12 9 13 14 8 15 16 17 18 19 20 21 22 1.3563 0.9809 1.2241 1.544 1.5379 1.5318 1.0977 1.5312 1.0977 1.0966 1.5096 1.0964 1.0971 1.5216 1.0947 1.0959 1.0953 1.0956 1.094 1.0945 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 7 3 3 3 6 6 11 3 3 3 9 9 13 4 4 4 8 8 15 3 3 3 17 17 18 6 6 6 20 20 21 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 23 5 7 10 7 10 10 6 11 12 11 12 12 9 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 5 5 111.9108 110.6319 111.8948 108.3036 109.1397 108.7564 108.0272 113.5894 109.4546 109.7272 109.2662 107.9472 106.613 112.6255 111.1412 110.3846 107.7075 107.9628 106.7797 111.3373 110.6199 109.8595 108.0943 109.3435 107.4873 111.2881 110.7106 111.4832 107.943 108.3058 106.9332 110.2467 111.0075 111.0118 108.085 108.0528 108.3304 123.3944 112.6183 123.9873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 5 5 5 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 11 11 11 12 12 12 3 3 13 13 14 14 4 4 4 15 15 15 16 16 16 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 2 5 6 11 12 6 11 12 6 11 12 9 13 14 9 13 14 9 13 14 17 18 19 17 18 19 17 18 19 8 15 16 8 15 16 8 15 16 1 2 1 2 1 2 20 21 22 20 21 22 20 21 22 -0.0918 179.8955 177.1763 -60.4059 56.2599 -60.893 61.5248 178.1907 58.0697 -179.5125 -62.8467 -58.9355 -179.8971 61.8154 177.5296 56.568 -61.7195 59.8969 -61.0647 -179.3522 -55.0348 -175.087 66.0035 67.7478 -52.3044 -171.2139 -174.1608 65.787 -53.1225 -178.5939 61.1912 -57.3162 58.8843 -61.3306 -179.838 -56.6832 -176.8981 64.5946 -62.8423 117.1449 60.0625 -119.9504 175.0293 -4.9836 -179.8952 -60.1545 60.4017 -58.2008 61.5398 -177.9039 58.5264 178.267 -61.1767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3277 LenP2D= 11586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.17D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00260 0.00303 0.00351 0.00477 0.00638 0.02264 0.03300 0.03579 0.03592 0.03849 0.04392 0.04525 0.04750 0.04878 0.04950 0.05359 0.05453 0.05501 0.05540 0.05604 0.08332 0.08617 0.09448 0.12190 0.12431 0.12968 0.14255 0.15960 0.16000 0.16000 0.16003 0.16022 0.16329 0.16349 0.16959 0.21779 0.22022 0.22232 0.23057 0.25530 0.28166 0.28623 0.29230 0.29559 0.30562 0.33263 0.33875 0.33951 0.34022 0.34095 0.34114 0.34181 0.34222 0.34245 0.34273 0.34276 0.34351 0.34619 0.34860 0.41826 0.50886 0.83168 RFO step: Lambda=-7.04983932D-07. 1 2 0.00092880 0.00000056 0.00000182 0.00000175 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 2.66121 1.88192 2.36474 2.93220 2.94966 2.92269 2.09489 2.92209 2.09911 2.09708 2.85926 2.09159 2.08609 2.91778 2.09286 2.09655 2.09255 2.08993 2.08614 2.08890 2.09076 2.09055 1.89897 1.93391 1.96108 1.89129 1.90405 1.87437 1.89676 1.99702 1.90426 1.90610 1.90976 1.88974 1.85136 1.98270 1.89944 1.92426 1.88577 1.87750 1.89192 1.96215 1.91947 1.90403 1.90561 1.91185 1.85780 1.93462 1.94104 1.94421 1.88337 1.88112 1.87678 1.94509 1.93730 1.93752 1.88166 1.88242 1.87709 2.11715 1.94299 2.22304 0.00271 -3.13722 3.03599 -1.10150 0.91494 -1.11225 1.03345 3.04988 0.98374 3.12944 -1.13731 -1.06867 3.11298 1.04008 3.04666 0.94513 -1.12777 0.99388 -1.10765 3.10263 -1.02731 -3.12258 1.06723 1.12445 -0.97082 -3.06419 -3.12013 1.06778 -1.02559 -3.05467 1.10119 -0.93031 1.08579 -1.04154 -3.07303 -0.92466 -3.05198 1.19971 -1.05916 2.08421 1.05006 -2.08974 3.08919 -0.05061 -3.13838 -1.04075 1.04607 -1.00320 1.09443 -3.10194 1.02490 3.12253 -1.07384 0.00011 -0.00008 -0.00054 0.00007 -0.00001 0.00003 0.00002 0.00011 0.00001 0.00001 0.00010 0.00005 0.00004 0.00015 0.00002 0.00000 0.00002 0.00006 0.00003 0.00006 0.00002 0.00003 0.00008 -0.00005 0.00005 0.00000 0.00000 0.00002 -0.00002 0.00006 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00005 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00005 -0.00002 -0.00004 -0.00002 0.00015 -0.00020 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00020 -0.00015 -0.00033 -0.00002 -0.00013 -0.00010 -0.00012 -0.00005 -0.00013 -0.00014 -0.00004 -0.00008 -0.00008 -0.00009 -0.00012 -0.00014 -0.00011 -0.00010 -0.00010 -0.00010 -0.00012 -0.00011 0.00023 -0.00006 0.00002 -0.00002 0.00000 0.00012 -0.00006 0.00001 0.00003 0.00004 -0.00003 -0.00009 0.00004 -0.00006 0.00025 -0.00006 0.00006 0.00007 -0.00026 -0.00001 0.00003 0.00005 -0.00011 -0.00003 0.00008 0.00009 -0.00007 0.00008 -0.00001 0.00003 -0.00011 -0.00005 0.00003 0.00006 -0.00004 -0.00004 0.00004 0.00015 0.00004 -0.00016 0.00016 -0.00012 0.00032 0.00031 0.00039 0.00029 0.00028 0.00037 0.00021 0.00020 0.00029 0.00019 -0.00002 0.00019 0.00020 -0.00001 0.00020 0.00020 0.00000 0.00020 -0.00031 -0.00031 -0.00017 -0.00037 -0.00037 -0.00022 -0.00025 -0.00025 -0.00011 -0.00011 0.00002 -0.00013 -0.00014 -0.00001 -0.00015 -0.00012 0.00001 -0.00014 -0.00002 -0.00031 0.00030 0.00000 0.00005 -0.00024 0.00018 0.00012 0.00023 0.00013 0.00007 0.00018 0.00015 0.00009 0.00020 0.00041 -0.00006 -0.00042 0.00020 0.00004 0.00011 0.00012 0.00035 0.00010 0.00012 0.00026 0.00020 0.00019 0.00045 0.00013 0.00009 0.00012 0.00024 0.00014 0.00022 0.00013 0.00015 0.00023 -0.00031 0.00030 -0.00001 -0.00001 0.00008 -0.00005 0.00019 0.00005 -0.00021 -0.00004 -0.00013 0.00013 0.00017 0.00004 -0.00008 0.00028 -0.00002 -0.00042 0.00003 0.00002 -0.00008 -0.00003 -0.00007 0.00013 0.00023 -0.00019 0.00020 -0.00003 -0.00004 -0.00018 0.00002 0.00004 0.00029 -0.00015 -0.00020 -0.00002 0.00049 -0.00084 0.00035 -0.00005 -0.00011 -0.00018 -0.00005 0.00002 -0.00021 -0.00008 -0.00001 -0.00009 0.00003 0.00011 -0.00068 -0.00118 -0.00065 -0.00085 -0.00135 -0.00082 -0.00082 -0.00132 -0.00079 -0.00128 -0.00128 -0.00105 -0.00148 -0.00148 -0.00125 -0.00142 -0.00142 -0.00119 0.00014 0.00014 0.00002 -0.00004 -0.00004 -0.00016 -0.00010 -0.00010 -0.00023 0.00043 0.00037 0.00080 0.00074 0.00044 0.00038 0.00107 0.00092 0.00111 0.00109 0.00094 0.00114 0.00119 0.00104 0.00124 0.00021 -0.00021 -0.00075 0.00018 -0.00009 0.00000 0.00001 0.00030 -0.00003 -0.00002 0.00022 0.00012 0.00011 0.00036 0.00001 -0.00006 0.00001 0.00014 0.00004 0.00012 0.00001 0.00004 0.00046 -0.00037 0.00032 -0.00003 -0.00001 0.00021 -0.00012 0.00019 0.00008 -0.00017 -0.00006 -0.00022 0.00017 0.00011 0.00029 -0.00014 0.00034 0.00004 -0.00068 0.00002 0.00005 -0.00003 -0.00014 -0.00010 0.00021 0.00032 -0.00026 0.00027 -0.00004 -0.00002 -0.00030 -0.00003 0.00007 0.00034 -0.00019 -0.00024 0.00002 0.00063 -0.00082 0.00018 0.00010 -0.00022 0.00013 0.00025 0.00041 0.00008 0.00020 0.00036 0.00012 0.00023 0.00040 -0.00050 -0.00120 -0.00047 -0.00065 -0.00136 -0.00062 -0.00062 -0.00133 -0.00059 -0.00159 -0.00159 -0.00122 -0.00185 -0.00184 -0.00147 -0.00167 -0.00167 -0.00130 0.00003 0.00015 -0.00011 -0.00017 -0.00005 -0.00031 -0.00023 -0.00010 -0.00036 0.00042 0.00006 0.00109 0.00074 0.00049 0.00014 0.00125 0.00104 0.00134 0.00123 0.00102 0.00132 0.00134 0.00113 0.00144 2.66141 1.88171 2.36399 2.93239 2.94957 2.92269 2.09489 2.92239 2.09908 2.09706 2.85947 2.09171 2.08621 2.91814 2.09287 2.09649 2.09256 2.09007 2.08617 2.08902 2.09077 2.09059 1.89943 1.93354 1.96140 1.89125 1.90404 1.87458 1.89664 1.99721 1.90435 1.90593 1.90969 1.88952 1.85154 1.98281 1.89973 1.92413 1.88611 1.87754 1.89124 1.96217 1.91953 1.90400 1.90548 1.91175 1.85801 1.93494 1.94078 1.94449 1.88334 1.88110 1.87648 1.94506 1.93738 1.93786 1.88147 1.88218 1.87712 2.11779 1.94218 2.22322 0.00281 -3.13745 3.03612 -1.10125 0.91535 -1.11217 1.03365 3.05024 0.98386 3.12968 -1.13691 -1.06917 3.11178 1.03961 3.04601 0.94377 -1.12839 0.99326 -1.10898 3.10204 -1.02890 -3.12417 1.06601 1.12260 -0.97266 -3.06567 -3.12180 1.06611 -1.02689 -3.05465 1.10135 -0.93042 1.08561 -1.04158 -3.07334 -0.92488 -3.05208 1.19935 -1.05875 2.08428 1.05116 -2.08900 3.08968 -0.05048 -3.13713 -1.03971 1.04741 -1.00197 1.09545 -3.10062 1.02624 3.12366 -1.07240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000545 0.000065 0.004169 0.000929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.634456e-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 R21 R22 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 23 9 4 5 7 10 6 11 12 9 13 14 8 15 16 17 18 19 20 21 22 1.4082 0.9959 1.2514 1.5517 1.5609 1.5466 1.1086 1.5463 1.1108 1.1097 1.5131 1.1068 1.1039 1.544 1.1075 1.1094 1.1073 1.1059 1.1039 1.1054 1.1064 1.1063 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-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|-DE/DX = 0.0001|-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 = 0.0001|-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 A34 A35 A36 A37 A38 A39 A40 9 4 4 4 5 5 7 3 3 3 6 6 11 3 3 3 9 9 13 4 4 4 8 8 15 3 3 3 17 17 18 6 6 6 20 20 21 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 23 5 7 10 7 10 10 6 11 12 11 12 12 9 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 5 5 108.8031 110.8047 112.3617 108.3627 109.0938 107.3936 108.6762 114.4208 109.1063 109.2116 109.4209 108.274 106.0752 113.6003 108.8297 110.2522 108.0466 107.5726 108.3991 112.4228 109.9778 109.0927 109.1837 109.5408 106.4444 110.8454 111.2137 111.3952 107.9092 107.7802 107.5313 111.4457 110.9994 111.0116 107.8114 107.8548 107.5495 121.3039 111.3252 127.3708 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0002|-DE/DX = -0.0002|-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 23 23 5 5 5 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 11 11 11 12 12 12 3 3 13 13 14 14 4 4 4 15 15 15 16 16 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 2 5 6 11 12 6 11 12 6 11 12 9 13 14 9 13 14 9 13 14 17 18 19 17 18 19 17 18 19 8 15 16 8 15 16 8 15 16 1 2 1 2 1 2 20 21 22 20 21 22 20 21 0.1552 -179.7496 173.9492 -63.1112 52.422 -63.7274 59.2121 174.7453 56.3644 179.3039 -65.1629 -61.2304 178.3608 59.592 174.5608 54.152 -64.6167 56.9453 -63.4635 177.7678 -58.8604 -178.9107 61.1478 64.4264 -55.624 -175.5654 -178.7703 61.1793 -58.7621 -175.0198 63.0936 -53.3026 62.211 -59.6756 -176.0719 -52.9791 -174.8657 68.7381 -60.6856 119.4167 60.1641 -119.7335 176.9977 -2.9 -179.8158 -59.6304 59.9353 -57.4791 62.7063 -177.7279 58.7224 178.9078 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 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3.454531 2.181924 4.583322 2.548685 3.095138 2.550125 4.893139 4.780923 1.775688 0.000000 4.994797 5.039256 2.199336 2.828452 2.817342 3.525917 1.107331 4.765534 4.252847 3.101110 2.606689 3.813555 3.096033 2.646983 3.114340 4.103795 0.000000 4.464985 5.225958 2.202956 3.538016 2.749572 4.165651 1.105946 5.649807 4.150435 2.533806 3.816160 4.365168 2.454841 3.134929 3.868762 4.289536 1.789547 0.000000 5.033485 5.751130 2.203724 2.853430 3.508071 2.850152 1.103935 4.300078 4.750953 2.519860 3.192757 3.878459 3.716232 3.841387 2.263598 3.045530 1.786456 1.782504 0.000000 6.573303 6.793160 4.797421 3.533334 6.075904 2.203170 5.255238 1.105399 6.368780 4.917826 3.837987 3.766887 6.951342 6.291231 2.518200 2.532528 5.474824 6.278864 4.749212 0.000000 6.212376 5.856935 4.309342 2.831906 5.305460 2.198280 4.800338 1.106382 5.641229 4.800825 2.643367 3.078480 6.294422 5.235894 2.545685 3.108533 4.709108 5.898825 4.597808 1.787226 0.000000 5.391454 5.370836 4.260055 2.834444 5.217517 2.198353 5.189312 1.106273 5.148447 4.396806 3.211738 2.548182 6.204718 5.443461 3.103312 2.544482 5.425752 6.191516 5.033716 1.787632 1.784949 0.000000 0.995872 2.382778 3.895379 4.314980 3.275475 5.359717 5.316181 6.139913 1.969514 3.524318 5.005162 3.619607 3.562238 4.077407 6.198897 5.100034 5.916856 5.459396 5.968108 7.007190 6.660467 5.660285 0.000000 2.0346591 0.8620947 0.7054463 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3271 LenP2D= 11545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.53D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.740370615489 -424.848351695877 -0.107981080388 -424.942829646439 -0.094477950561 -424.184370388676 0.758459257763 -424.965202025345 -0.780831636669 -425.047940181309 -0.082738155964 -425.050151010827 -0.002210829517 -425.050296401003 -0.000145390176 -425.050312734534 -0.000016333531 -425.050345885627 -0.000033151093 -425.050345526736 0.000000358891 -425.050346088608 -0.000000561873 -425.050346117426 -0.000000028817 -425.050346130239 -0.000000012813 -425.050346130680 -0.000000000442 -425.050346130693 -0.000000000012 -425.050346130698 -0.000000000005 -425.050346131 17 4.234481182764e+02 -1.933639239262e+03 6.143460419037e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25702611. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.94020937e-01 3.90716873e-01 -5.87480124e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000927280 0.008445283 -0.031644620 -0.015753558 -0.035173803 0.025725140 0.003817217 0.000298120 0.002646063 0.000017790 0.006566000 -0.005437284 -0.004908009 -0.000727268 -0.002152066 -0.001563637 -0.000967888 0.003667450 -0.000094269 0.002260741 -0.002480794 0.004436131 -0.002512957 -0.002070148 0.015412596 0.029238839 0.012395440 -0.002165851 -0.001177678 -0.006847539 -0.000041021 0.000257798 0.007833781 -0.004418591 -0.006790501 -0.000990384 -0.001434216 0.006682228 -0.004543752 0.000796575 -0.002268240 0.004331771 0.002494330 0.007770399 0.000444292 -0.001155970 0.001606348 -0.008123484 0.001665798 0.000367671 0.007262563 -0.004151330 0.005644117 -0.001093698 0.006151249 0.000917464 -0.002126020 0.007369787 -0.002231307 -0.001852637 0.000880550 -0.001025127 0.007113859 -0.002646207 -0.006892975 -0.000809661 -0.005636643 -0.010287266 -0.001248271 0.035173803 0.008941879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -425.056256642223 -425.056351917177 -0.000095274954 -425.056337633390 0.000014283787 -425.056354882764 -0.000017249374 -425.056298907624 0.000055975140 -425.056298802562 0.000000105062 -425.056299080497 -0.000000277935 -425.056299085177 -0.000000004681 -425.056299121692 -0.000000036514 -425.056299121843 -0.000000000151 -425.056299121858 -0.000000000015 -425.056299121862 -0.000000000003 -425.056299122 12 4.229049130388e+02 -1.919277379673e+03 6.075089487966e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25701077. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809028 -18.765746 -10.036574 -9.913438 -9.911502 -9.890496 -9.889748 -9.886763 -9.880408 -1.014035 -0.933454 -0.747491 -0.696340 -0.654036 -0.609640 -0.558896 -0.533761 -0.506463 -0.439029 -0.424597 -0.412075 -0.408027 -0.390277 -0.364017 -0.362405 -0.346612 -0.341752 -0.335002 -0.324870 -0.312601 -0.296190 -0.280670 -0.278778 -0.274618 -0.272824 -0.229218 -0.052223 0.036734 0.085533 0.087854 0.103074 0.117394 0.125963 0.129404 0.135284 0.141119 0.141932 0.158492 0.171924 0.178417 0.182020 0.187484 0.190642 0.197060 0.211879 0.227008 0.237162 0.247596 0.254104 0.277817 0.279761 0.285089 0.303397 0.305946 0.326263 0.345459 0.355377 0.369529 0.389331 0.402929 0.407236 0.429880 0.446522 0.456292 0.484327 0.490464 0.505498 0.530504 0.539000 0.600971 0.630780 0.676901 0.703998 0.738387 0.784817 0.815992 0.838016 0.862029 0.889244 0.937126 0.955567 0.989807 1.008820 1.020354 1.040147 1.060335 1.080133 1.093521 1.105382 1.133551 1.163643 1.172843 1.218417 1.252571 1.290965 1.347577 1.443001 1.608929 1.676745 22.389388 22.512091 22.576739 22.638694 22.644467 22.667321 22.676936 41.451182 41.530314 29.116396 29.117098 15.957592 15.955520 15.959660 15.958858 15.957738 15.956890 15.957659 2.508695 2.860569 1.354345 1.391050 1.497470 1.374737 1.776004 1.423011 1.233495 1.465108 1.163295 1.263756 1.977461 1.136686 1.327426 1.255800 1.233647 1.453937 1.429194 1.370282 1.344775 1.184201 1.347403 1.282061 1.365171 2.074167 2.421300 2.296114 1.517626 1.154252 0.993712 1.172230 1.054306 1.349484 1.159858 1.223104 1.442407 0.970664 1.181692 1.180400 1.033442 1.178318 1.335888 1.800752 1.066567 1.177996 1.448538 1.487295 1.370286 1.721300 1.226948 1.507302 1.406348 1.399548 1.332788 1.406455 1.627615 1.974353 1.623955 1.711166 2.317743 1.736481 1.865822 2.015607 2.288781 2.717680 2.536522 2.376623 2.176458 1.851983 2.691128 1.893399 2.546567 2.220945 2.499693 2.717045 2.625956 2.861642 3.107812 3.129721 2.996514 2.898037 2.921355 2.949729 2.918999 2.582969 2.655047 2.602455 2.715561 2.713188 2.551970 2.689605 2.759045 2.618358 2.607863 2.722119 2.760548 2.825669 4.765471 5.184761 57.406736 57.412344 57.407986 57.396773 57.393314 57.378267 57.376933 105.854845 105.842851 4.229049130388D+02 PT502.900S 2017-06-20T21:12:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C H H H H H H H H H H H H H H -0.395831 -0.220106 -0.021527 -0.379921 -0.502118 -0.383865 -0.745234 -0.700403 0.146119 0.232694 0.194593 0.214039 0.232408 0.233947 0.213742 0.200819 0.213438 0.214953 0.229056 0.217580 0.213442 0.211918 0.380258 0.00000 -9.89050 -9.88975 -9.88676 -9.88041 -1.01404 -0.93345 -0.74749 -0.69634 -0.65404 -0.60964 -0.55890 -0.53376 -0.50646 -0.43903 -0.42460 -0.41207 -0.40803 -0.39028 -0.36402 -0.36240 -0.34661 -0.34175 -0.33500 -0.32487 -0.31260 -0.29619 -0.28067 -0.27878 -0.27462 -0.27282 -0.22922 -0.05222 0.03673 0.08553 0.08785 0.10307 0.11739 0.12596 0.12940 0.13528 0.14112 0.14193 0.15849 0.17192 0.17842 0.18202 0.18748 0.19064 0.19706 0.21188 0.22701 0.23716 0.24760 0.25410 0.27782 0.27976 0.28509 0.30340 0.30595 0.32626 0.34546 0.35538 0.36953 0.38933 0.40293 0.40724 0.42988 0.44652 0.45629 0.48433 0.49046 0.50550 0.53050 0.53900 0.60097 0.63078 0.67690 0.70400 0.73839 0.78482 0.81599 0.83802 0.86203 0.88924 0.93713 0.95557 0.98981 1.00882 1.02035 1.04015 1.06034 1.08013 1.09352 1.10538 1.13355 1.16364 1.17284 1.21842 1.25257 1.29096 1.34758 1.44300 1.60893 1.67675 22.38939 22.51209 22.57674 22.63869 22.64447 22.66732 22.67694 41.45118 41.53031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80903 -18.76575 -10.03657 -9.91344 -9.91150 -9.89050 -9.88975 -9.88676 -9.88041 -1.01404 -0.93345 -0.74749 -0.69634 -0.65404 -0.60964 -0.55890 -0.53376 -0.50646 -0.43903 -0.42460 -0.41207 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0.06166 0.20678 -0.06944 0.01137 0.29831 0.45213 -0.15338 0.20153 0.52209 0.00964 0.32705 -0.12008 0.04215 -0.04028 -0.34988 -0.24820 0.25609 0.01485 0.10349 -0.07464 0.09571 -0.61436 -1.06422 -0.09369 0.88317 1.09505 0.63711 0.10637 -0.65874 0.16184 0.74581 0.32025 -0.06122 -0.16600 0.02458 -0.09640 0.02910 -0.04535 0.15788 -0.27178 -0.20770 -0.18851 -0.39041 0.42954 -0.00082 0.35761 -0.27971 0.00155 -0.04023 0.02811 -0.06102 0.00756 0.02640 -0.00036 -0.00889 0.00124 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13238 0.85937 0.95483 0.88926 1.21803 1.14869 1.07349 0.46482 0.37637 0.30274 1.13255 0.85914 0.97826 0.84914 1.05486 1.11116 1.20706 0.36281 0.29909 0.37800 1.17436 0.81416 0.72521 0.56332 0.82808 0.86216 0.91034 0.00629 0.00598 0.13837 1.17431 0.81421 0.72438 0.62891 0.86938 0.88697 0.89665 0.06743 0.13565 0.16725 1.17426 0.81413 0.72753 0.65969 0.87885 0.87127 0.93424 0.10434 0.11309 0.20012 1.17430 0.81429 0.72428 0.60955 0.86740 0.88482 0.90055 0.09292 0.12642 0.17414 1.17425 0.81432 0.72397 0.70407 0.91628 0.87437 0.91441 0.22331 0.15380 0.22999 1.17426 0.81436 0.72448 0.68831 0.90506 0.88182 0.91288 0.20601 0.16642 0.22178 1.17473 0.81386 0.81302 0.25841 0.75623 0.87340 0.77557 0.16981 0.13087 0.07034 0.51431 0.25798 0.51217 0.30010 0.51497 0.27625 0.50691 0.26089 0.50821 0.26109 0.51580 0.27936 0.51362 0.29120 0.50985 0.28143 0.51118 0.27596 0.51195 0.26123 0.51138 0.27283 0.51071 0.27777 0.51073 0.27803 0.47392 0.14813 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 O O C C C C C C C H H H H H H H H H H H H H H -0.419997 -0.232067 -0.028266 -0.365139 -0.477511 -0.368671 -0.728779 -0.695376 0.163754 0.227706 0.187724 0.208790 0.232202 0.230697 0.204840 0.195180 0.208716 0.212862 0.226822 0.215790 0.211525 0.211247 0.377950 0.00000 3.82240999e-01 4.58062578e-01 -4.75585907e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9716 1.1643 -1.2088 1.9393 -57.7055 -56.2435 -57.6711 -1.4957 4.8025 5.3528 -0.4988 0.9632 -0.4644 -1.4957 4.8025 5.3528 -25.4373 -3.7813 0.1698 -11.7299 1.5256 -17.0400 -6.4288 -3.4952 -9.5145 -13.8725 -1431.9034 -605.6756 -202.2906 27.9481 39.4625 18.1743 2.4237 6.9793 5.5754 -342.9747 -273.1763 -131.2743 36.4288 19.5167 15.8929 0 -425.0562991 3.106E-9 1.276E-4 -0.3708761,0.7161355,-0.3452594,-1.1119907,3.5705156,3.9796668 C01 [X(C7H14O2)] 0.382241 0.4580626 -0.4755859 @ 0.000005139 -0.000007232 -0.000094089 0.000212525 0.000405539 -0.000301226 -0.000061557 0.000064067 0.000003471 -0.000083275 -0.000020751 0.000070626 0.000121215 -0.000030763 -0.000169253 0.000021635 0.000096930 -0.000074981 0.000020056 -0.000082420 0.000026641 -0.000023647 -0.000055329 0.000043634 -0.000327598 -0.000576804 0.000492345 0.000012120 0.000001065 -0.000021771 0.000009840 0.000005912 0.000005675 -0.000003007 -0.000005611 -0.000027689 -0.000032807 0.000068760 0.000049387 -0.000014603 0.000040237 0.000040506 0.000019310 0.000006925 0.000011425 -0.000013438 -0.000024827 0.000006476 0.000003934 0.000029648 0.000010870 -0.000027241 0.000042230 -0.000044332 0.000021277 0.000038763 -0.000008530 0.000056642 -0.000019531 -0.000004862 0.000012873 -0.000008952 0.000020518 0.000025278 -0.000044586 -0.000008187 0.000045328 0.000076731 -0.000026655 116.0737 AuxInfo=1/0/N:8,7,6,4,5,3,9,1,2/CRV:7.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s1s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000095315 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:8,7,6,4,5,3,9,1,2/CRV:7.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s1s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6635.inp" -scrdir="/scratch/" chk=000095315-Freq.chk nprocshared=8 mem=31GB #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 000095315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 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 (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| 0.000573 0.000126 0.013619 0.004882 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.169958e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 463.8072306717 118 272 118 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 116.0737 AuxInfo=1/0/N:8,7,6,4,5,3,9,1,2/CRV:7.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s1s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319552 0.000000 2.992056 3.581583 0.000000 3.644730 3.689808 1.551656 0.000000 2.412932 2.480667 1.560893 2.562129 0.000000 4.735018 5.123709 2.604347 1.546302 3.966637 0.000000 4.356625 4.889129 1.546621 2.574046 2.531364 3.157568 0.000000 5.703098 5.736350 3.970070 2.568354 5.121594 1.544022 4.598089 0.000000 1.408250 1.251366 2.572307 3.078431 1.513054 4.473541 3.903294 5.372359 0.000000 2.626096 3.917837 1.108566 2.172632 2.167908 2.810834 2.172327 4.218656 2.771577 0.000000 4.359834 3.842010 2.183997 1.110801 2.818614 2.183386 2.806940 2.830800 3.474551 3.089492 0.000000 3.158133 3.049474 2.184571 1.109726 2.732977 2.167642 3.522115 2.739121 2.652835 2.532563 1.774269 0.000000 2.657522 3.158380 2.185554 3.512306 1.106822 4.777273 2.704850 6.060735 2.133539 2.507313 3.807942 3.761231 0.000000 3.338884 2.607043 2.201798 2.806514 1.103914 4.287188 2.812161 5.284596 2.125211 3.090982 2.609741 3.051477 1.793038 0.000000 5.469581 5.868743 2.886846 2.188101 4.339797 1.107496 2.852568 2.175856 5.143828 3.203017 2.518403 3.089264 5.021887 4.562289 0.000000 4.505086 5.368618 2.798402 2.178122 4.215266 1.109444 3.454532 2.181924 4.583322 2.548685 3.095139 2.550125 4.893139 4.780924 1.775688 0.000000 4.994797 5.039255 2.199336 2.828452 2.817341 3.525917 1.107331 4.765534 4.252847 3.101111 2.606689 3.813555 3.096033 2.646981 3.114340 4.103795 0.000000 4.464985 5.225958 2.202956 3.538016 2.749572 4.165651 1.105945 5.649807 4.150436 2.533806 3.816160 4.365168 2.454842 3.134929 3.868762 4.289536 1.789547 0.000000 5.033485 5.751130 2.203724 2.853430 3.508070 2.850152 1.103936 4.300077 4.750953 2.519860 3.192758 3.878459 3.716233 3.841387 2.263597 3.045530 1.786457 1.782504 0.000000 6.573302 6.793159 4.797420 3.533333 6.075904 2.203170 5.255238 1.105398 6.368779 4.917826 3.837986 3.766887 6.951342 6.291231 2.518200 2.532527 5.474824 6.278863 4.749211 0.000000 6.212375 5.856935 4.309342 2.831905 5.305459 2.198280 4.800339 1.106382 5.641229 4.800824 2.643367 3.078479 6.294422 5.235893 2.545684 3.108532 4.709108 5.898825 4.597807 1.787226 0.000000 5.391453 5.370836 4.260055 2.834444 5.217517 2.198353 5.189313 1.106274 5.148446 4.396806 3.211739 2.548182 6.204719 5.443461 3.103312 2.544482 5.425752 6.191516 5.033716 1.787632 1.784949 0.000000 0.995872 2.382777 3.895380 4.314979 3.275474 5.359716 5.316181 6.139914 1.969514 3.524318 5.005162 3.619607 3.562238 4.077408 6.198896 5.100035 5.916856 5.459396 5.968108 7.007189 6.660467 5.660285 0.000000 C7H14O2 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 0 116.0737 AuxInfo=1/0/N:8,7,6,4,5,3,9,1,2/CRV:7.3,9.1/rA:23OO1CCCCCCC3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s6;s1s2s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.0346590 0.8620948 0.7054464 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= 3403 NPrTT= 16884 LenC2= 3271 LenP2D= 11545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.53D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.758915835992 -424.860652988488 -0.101737152496 -424.933811695615 -0.073158707127 -424.262180088760 0.671631606855 -424.989514300952 -0.727334212192 -425.052098538196 -0.062584237243 -425.055974042044 -0.003875503849 -425.056349498479 -0.000375456435 -425.056369395507 -0.000019897028 -425.056295179236 0.000074216271 -425.056294787149 0.000000392087 -425.056295367760 -0.000000580611 -425.056295394215 -0.000000026455 -425.056295410334 -0.000000016118 -425.056295411300 -0.000000000966 -425.056295411322 -0.000000000021 -425.056295411324 -0.000000000003 -425.056295411 17 4.229049192257e+02 -1.919277435650e+03 6.075089903417e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25701513. IVT= 62220 IEndB= 62220 NGot= 4160749568 MDV= 4136036618 LenX= 4136036618 LenY= 4136022253 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749216 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25701061. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.10D-15 1.39D-09 XBig12= 8.55D+01 3.79D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 1.11D+01 7.97D-01. 69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 2.64D-02 3.04D-02. 68 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 6.53D-06 2.03D-04. 28 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 2.11D-10 1.47D-06. 3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 8.19D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 306 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.605 -3.347 83.614 -0.535 1.017 74.784 117.523 -11.519 129.427 -3.578 11.142 141.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT434.300S 2017-06-20T21:14:00.000+02:00 -18.80902 -18.76574 -10.03657 -9.91344 -9.91150 -9.89050 -9.88975 -9.88677 -9.88041 -1.01403 -0.93345 -0.74749 -0.69634 -0.65404 -0.60964 -0.55890 -0.53376 -0.50646 -0.43903 -0.42460 -0.41207 -0.40802 -0.39028 -0.36402 -0.36241 -0.34661 -0.34175 -0.33500 -0.32487 -0.31260 -0.29619 -0.28067 -0.27878 -0.27462 -0.27282 -0.22922 -0.05222 0.03674 0.08553 0.08785 0.10307 0.11739 0.12596 0.12940 0.13528 0.14112 0.14193 0.15849 0.17192 0.17842 0.18202 0.18748 0.19064 0.19706 0.21188 0.22701 0.23716 0.24760 0.25411 0.27781 0.27976 0.28509 0.30340 0.30595 0.32626 0.34546 0.35538 0.36953 0.38933 0.40293 0.40724 0.42988 0.44652 0.45629 0.48433 0.49047 0.50550 0.53051 0.53900 0.60097 0.63078 0.67690 0.70400 0.73839 0.78482 0.81599 0.83801 0.86203 0.88924 0.93713 0.95557 0.98981 1.00882 1.02035 1.04015 1.06033 1.08013 1.09352 1.10538 1.13355 1.16364 1.17284 1.21842 1.25257 1.29096 1.34757 1.44300 1.60893 1.67675 22.38939 22.51209 22.57674 22.63869 22.64447 22.66732 22.67694 41.45119 41.53032 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 O O C C C C C C C H H H H H H H H H H H H H H -0.420008 -0.232079 -0.028371 -0.365108 -0.477512 -0.368654 -0.728767 -0.695384 0.163805 0.227722 0.187731 0.208784 0.232198 0.230705 0.204835 0.195176 0.208724 0.212865 0.226825 0.215792 0.211529 0.211247 0.377945 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.042063 -0.232079 0.199352 0.031408 -0.014609 0.031356 -0.080352 -0.056817 0.163805 0.00000 -3.66263858e-01 4.45016076e-01 4.99998874e-01 8.66051866e+01 -3.34662603e+00 8.36137557e+01 -5.34558309e-01 1.01712161e+00 7.47836352e+01 -0.0002 0.0006 0.0008 3.7124 12.9535 18.9528 26.1943 60.9676 76.0981 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 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