Gaussian 09 GINC-KIMIK2152 CBGUSER 000006271 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 140.0951 0 1 AuxInfo=1/0/N:8,4,6,7,9,10,3,11,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21O1OC3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s1s3s4;s3;s3;s4;s6;s7;s2s9s10;s4;s4;s6;s7;s8;s8;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13406.inp" -scrdir="/scratch/" chk=000006271.chk nprocshared=12 mem=21GB #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 000006271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 3 3 3 4 4 4 4 6 6 7 7 8 8 8 9 9 10 10 5 11 21 5 6 7 5 8 12 13 9 14 10 15 16 17 18 11 19 11 20 1.2481 1.361 0.9728 1.4543 1.3948 1.395 1.5391 1.5206 1.0954 1.0954 1.3948 1.0852 1.3949 1.0868 1.0949 1.0943 1.0949 1.3949 1.0868 1.3949 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 6 5 5 5 8 8 12 1 1 3 3 3 9 3 3 10 4 4 4 16 16 17 6 6 11 7 7 11 2 2 9 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 21 6 7 7 8 12 13 12 13 13 3 4 4 9 14 14 10 15 15 16 17 18 17 18 18 11 19 19 11 20 20 9 10 10 108.9048 120.007 119.989 120.004 113.5539 108.4896 108.5166 108.4518 108.2891 109.4896 120.7917 119.2577 119.9506 119.9932 122.5747 117.4321 119.9992 121.4174 118.5834 110.9714 110.4144 110.9764 108.25 107.8542 108.2673 120.011 119.3102 120.6789 119.9952 119.6783 120.3265 119.9994 120.0031 119.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 6 6 7 7 5 5 7 7 5 5 6 6 8 8 12 12 13 13 5 5 5 12 12 12 13 13 13 3 3 14 14 3 3 15 15 6 6 19 19 7 7 20 20 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 9 10 1 4 1 4 9 14 9 14 10 15 10 15 1 3 1 3 1 3 16 17 18 16 17 18 16 17 18 11 19 11 19 11 20 11 20 2 10 2 10 2 9 2 9 0.042 179.9819 -179.9594 0.0039 0.0478 -179.9889 -179.988 0.0488 0.0047 -179.9585 179.9928 -0.0072 0.0 180.0 -0.7686 179.2675 119.8844 -60.0794 -121.2344 58.8017 60.08 -179.8863 -59.8276 -60.5944 59.4394 179.4981 -179.326 -59.2922 60.7665 -0.0047 179.9892 179.9603 -0.0458 -0.0047 -179.9846 179.9953 0.0154 179.9399 0.0 -0.054 -179.9938 -179.9351 0.0047 0.0446 179.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 126 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3523 LenP2D= 12528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.63D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00493 0.00699 0.01370 0.01908 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02166 0.02208 0.03945 0.05038 0.05619 0.05677 0.09398 0.12837 0.12939 0.16000 0.16000 0.16000 0.16000 0.16026 0.16180 0.16953 0.21614 0.22002 0.22472 0.23390 0.24791 0.25015 0.25081 0.26666 0.29111 0.30360 0.34083 0.34197 0.34254 0.34264 0.34378 0.35160 0.35204 0.35239 0.35445 0.38538 0.42008 0.42463 0.43913 0.46494 0.46698 0.48616 0.52948 0.53128 0.83935 RFO step: Lambda=-2.00337166D-06. 1 2 3 0.00194508 0.00000502 0.00000000 0.00000279 0.00000151 0.00000151 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.39621 2.64435 1.87066 2.83386 2.68685 2.69220 2.90058 2.90677 2.09695 2.09672 2.66019 2.06881 2.65024 2.06943 2.08490 2.08818 2.08495 2.67989 2.07467 2.67786 2.06687 1.94281 2.14597 2.07059 2.06663 1.97410 1.89223 1.89284 1.92751 1.92771 1.84442 2.10402 2.10736 2.07181 2.11079 2.10025 2.07215 2.11752 2.05685 2.10882 1.93468 1.93058 1.93474 1.89767 1.86690 1.89756 2.08566 2.09864 2.09888 2.08251 2.12447 2.07621 2.14305 2.03688 2.10326 0.00010 -3.14156 -3.13975 0.00025 0.00178 -3.14140 3.14152 -0.00007 -0.00001 3.14158 -3.14157 0.00000 -0.00003 3.14153 -0.00224 3.14094 2.14164 -0.99836 -2.14682 0.99637 1.03491 3.14128 -1.03563 -1.08926 1.01711 3.12339 -3.12316 -1.01679 1.08949 0.00004 -3.14154 -3.14155 0.00005 0.00005 -3.14154 -3.14152 0.00008 3.14150 -0.00003 -0.00010 3.14156 -3.14155 -0.00002 0.00004 3.14157 -0.00021 0.00044 -0.00016 -0.00003 -0.00050 0.00024 0.00001 -0.00007 -0.00005 0.00000 0.00040 -0.00004 -0.00009 -0.00009 -0.00003 -0.00014 -0.00004 -0.00024 -0.00008 0.00004 -0.00001 -0.00001 -0.00020 0.00000 0.00020 0.00016 -0.00002 -0.00002 -0.00009 -0.00009 0.00004 0.00002 -0.00006 0.00004 -0.00012 0.00012 -0.00001 -0.00013 0.00002 0.00011 0.00008 -0.00001 0.00007 -0.00004 -0.00006 -0.00004 -0.00002 -0.00006 0.00008 -0.00002 0.00013 -0.00012 -0.00008 0.00000 0.00008 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00004 0.00003 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 -0.00009 0.00045 0.00011 0.00022 -0.00018 0.00011 -0.00059 -0.00016 0.00004 0.00005 -0.00004 -0.00002 -0.00025 0.00001 -0.00002 -0.00013 -0.00002 -0.00039 -0.00010 0.00007 -0.00008 -0.00013 0.00028 -0.00032 0.00003 0.00022 -0.00001 -0.00011 0.00015 0.00013 -0.00043 -0.00010 -0.00006 0.00016 0.00010 -0.00022 0.00012 -0.00008 -0.00057 0.00065 -0.00018 0.00021 -0.00016 0.00007 -0.00002 0.00007 -0.00023 0.00025 -0.00001 -0.00013 0.00053 -0.00040 -0.00006 -0.00025 0.00031 -0.00001 -0.00002 0.00002 -0.00011 0.00005 -0.00008 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00016 0.00037 0.00050 -0.00020 -0.00007 -0.00011 0.00000 0.00013 -0.00036 -0.00025 -0.00012 -0.00001 0.00011 0.00023 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00019 0.00078 -0.00033 -0.00012 -0.00104 0.00058 0.00020 -0.00017 -0.00013 0.00003 0.00091 -0.00006 -0.00016 -0.00023 -0.00006 -0.00035 -0.00009 -0.00037 -0.00018 0.00012 0.00003 -0.00020 -0.00093 0.00003 0.00089 0.00078 0.00024 0.00024 -0.00062 -0.00067 0.00000 0.00003 0.00000 -0.00002 -0.00056 0.00069 -0.00012 -0.00055 0.00004 0.00052 0.00058 -0.00027 0.00055 -0.00037 -0.00019 -0.00033 -0.00006 -0.00049 0.00055 -0.00007 0.00077 -0.00070 -0.00025 -0.00010 0.00035 -0.00009 -0.00003 -0.00444 0.00338 -0.00446 0.00335 -0.00016 -0.00004 -0.00014 -0.00002 0.00012 0.00005 0.00010 0.00003 0.00415 -0.00368 0.00405 -0.00378 0.00430 -0.00353 0.00002 -0.00024 -0.00047 -0.00038 -0.00064 -0.00087 0.00039 0.00013 -0.00010 0.00011 0.00009 -0.00001 -0.00003 -0.00004 -0.00006 0.00004 0.00002 0.00002 -0.00004 0.00004 -0.00002 -0.00005 0.00001 -0.00004 0.00002 -0.00028 0.00123 -0.00022 0.00010 -0.00123 0.00069 -0.00039 -0.00033 -0.00009 0.00007 0.00087 -0.00008 -0.00041 -0.00022 -0.00008 -0.00047 -0.00011 -0.00076 -0.00028 0.00019 -0.00005 -0.00033 -0.00065 -0.00028 0.00093 0.00100 0.00023 0.00013 -0.00047 -0.00053 -0.00043 -0.00008 -0.00007 0.00014 -0.00046 0.00047 -0.00001 -0.00063 -0.00053 0.00116 0.00040 -0.00005 0.00039 -0.00029 -0.00021 -0.00026 -0.00029 -0.00025 0.00054 -0.00020 0.00130 -0.00110 -0.00030 -0.00035 0.00066 -0.00009 -0.00005 -0.00442 0.00327 -0.00441 0.00327 -0.00014 -0.00005 -0.00014 -0.00005 0.00011 0.00004 0.00012 0.00004 0.00418 -0.00352 0.00441 -0.00328 0.00410 -0.00360 -0.00010 -0.00024 -0.00034 -0.00075 -0.00089 -0.00099 0.00038 0.00024 0.00014 0.00010 0.00008 0.00001 -0.00001 -0.00005 -0.00006 0.00003 0.00002 0.00003 -0.00002 0.00004 -0.00001 -0.00005 0.00000 -0.00004 0.00001 2.39594 2.64558 1.87045 2.83396 2.68563 2.69289 2.90019 2.90644 2.09686 2.09679 2.66106 2.06873 2.64983 2.06921 2.08482 2.08771 2.08484 2.67913 2.07439 2.67805 2.06681 1.94247 2.14532 2.07031 2.06756 1.97509 1.89245 1.89297 1.92704 1.92717 1.84399 2.10393 2.10729 2.07194 2.11032 2.10072 2.07214 2.11689 2.05631 2.10998 1.93508 1.93053 1.93513 1.89737 1.86669 1.89729 2.08537 2.09840 2.09941 2.08231 2.12576 2.07511 2.14274 2.03652 2.10392 0.00000 3.14158 3.13901 0.00351 -0.00263 -3.13813 3.14139 -0.00011 -0.00016 3.14153 -3.14146 0.00003 0.00008 3.14158 0.00194 3.13742 2.14605 -1.00165 -2.14273 0.99276 1.03481 3.14105 -1.03597 -1.09001 1.01623 3.12240 -3.12278 -1.01655 1.08962 0.00014 -3.14146 -3.14154 0.00004 0.00000 3.14159 -3.14149 0.00010 3.14153 -0.00005 -0.00006 3.14155 3.14159 -0.00002 0.00000 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000501 0.000106 0.007769 0.001946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.310593e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 3 3 4 4 4 4 6 6 7 7 8 8 8 9 9 10 10 5 11 21 5 6 7 5 8 12 13 9 14 10 15 16 17 18 11 19 11 20 1.268 1.3993 0.9899 1.4996 1.4218 1.4247 1.5349 1.5382 1.1097 1.1095 1.4077 1.0948 1.4024 1.0951 1.1033 1.105 1.1033 1.4181 1.0979 1.4171 1.0937 -DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-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 = -0.0002|-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 11 5 5 6 5 5 5 8 8 12 1 1 3 3 3 9 3 3 10 4 4 4 16 16 17 6 6 11 7 7 11 2 2 9 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 21 6 7 7 8 12 13 12 13 13 3 4 4 9 14 14 10 15 15 16 17 18 17 18 18 11 19 19 11 20 20 9 10 10 111.3148 122.9549 118.6362 118.409 113.1074 108.4165 108.4519 110.4381 110.4494 105.6776 120.5513 120.7429 118.7057 120.9392 120.3353 118.7255 121.325 117.8487 120.8263 110.849 110.6143 110.8524 108.7283 106.9657 108.7219 119.4998 120.2435 120.2568 119.319 121.723 118.958 122.7875 116.7044 120.508 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 21 21 6 6 7 7 5 5 7 7 5 5 6 6 8 8 12 12 13 13 5 5 5 12 12 12 13 13 13 3 3 14 14 3 3 15 15 6 6 19 19 7 7 20 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 11 11 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 9 10 1 4 1 4 9 14 9 14 10 15 10 15 1 3 1 3 1 3 16 17 18 16 17 18 16 17 18 11 19 11 19 11 20 11 20 2 10 2 10 2 9 2 0.0055 180.0019 180.1053 0.0142 0.1021 -179.9891 179.996 -0.0038 -0.0008 179.9994 -179.9988 -0.0002 -0.0019 179.9967 -0.1285 179.9628 122.7067 -57.202 -123.0038 57.0875 59.2959 179.9822 -59.3371 -62.4101 58.2763 178.9569 -178.944 -58.2576 62.423 0.0025 -179.9971 -179.9977 0.0027 0.0027 180.0032 -179.9958 0.0047 179.9946 -0.0017 -0.0058 179.998 180.0027 -0.0009 0.0022 -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 0 140.0951 AuxInfo=1/0/N:8,4,6,7,9,10,3,11,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21O1OC3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s1s3s4;s3;s3;s4;s6;s7;s2s9s10;s4;s4;s6;s7;s8;s8;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.335280 0.000000 2.351884 4.150735 0.000000 2.409210 6.511586 2.592053 0.000000 1.248139 5.605054 1.454320 1.539070 0.000000 3.603760 3.658547 1.394780 2.922947 2.467658 0.000000 2.793864 3.658510 1.395029 3.871316 2.467650 2.416094 0.000000 2.773609 7.970082 3.911080 1.520614 2.559580 4.431542 5.026219 0.000000 4.766183 2.386724 2.415791 4.316914 3.746603 1.394831 2.789650 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13250 0.85919 0.97327 0.86056 1.30596 1.12118 0.95450 0.40947 0.25061 0.35536 1.13225 0.85947 0.94894 0.88158 1.06831 1.10744 1.30632 0.29144 0.28543 0.51707 1.17426 0.81382 0.75541 0.41374 0.92101 0.92662 0.81277 -0.09002 -0.29352 0.23043 1.17422 0.81416 0.72645 0.62084 0.88122 0.89472 0.92266 0.08492 0.17800 0.18643 1.17459 0.81375 0.79253 0.32925 0.93468 0.87906 0.66918 0.03543 0.08006 0.18018 1.17436 0.81394 0.75430 0.55100 0.93474 0.94986 0.74387 0.04408 0.12859 0.23209 1.17438 0.81398 0.75691 0.53934 0.92867 0.96531 0.72619 0.07624 0.15775 0.20767 1.17420 0.81433 0.72466 0.68385 0.86009 0.92821 0.93794 0.13223 0.18767 0.24856 1.17427 0.81407 0.74325 0.53374 0.93129 0.91692 0.81495 0.13039 0.11903 0.27674 1.17430 0.81409 0.74859 0.53787 0.93855 0.92300 0.78936 0.06970 0.11784 0.24723 1.17442 0.81398 0.78309 0.26205 0.78037 0.98172 0.79637 0.00233 -0.10540 0.18477 0.51455 0.25720 0.51470 0.25817 0.52157 0.22339 0.51300 0.20153 0.51245 0.25606 0.51532 0.27503 0.51250 0.25659 0.51871 0.25629 0.51441 0.22585 0.49270 0.14844 2.1338 4.2348 0.0032 4.7420 -65.6216 -59.6382 -66.6904 -0.1111 -0.0023 0.0205 -1.6382 4.3452 -2.7070 -0.1111 -0.0023 0.0205 32.8867 -1.2158 0.0566 35.1890 44.2758 0.0746 -0.4067 -3.6602 -0.0053 -0.0345 -2388.6640 -431.3823 -81.4261 114.9482 -0.2818 12.6576 0.0245 -0.1880 0.0086 -422.5795 -409.7105 -96.0149 -0.0127 -0.1285 8.2478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:8,4,6,7,9,10,3,11,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21O1OC3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s1s3s4;s3;s3;s4;s6;s7;s2s9s10;s4;s4;s6;s7;s8;s8;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.428440 0.000000 2.406210 4.235121 0.000000 2.440025 6.657638 2.610741 0.000000 1.268020 5.732894 1.499612 1.534922 0.000000 3.705910 3.741580 1.421822 3.014190 2.567126 0.000000 2.831352 3.685435 1.424653 3.907277 2.515198 2.445123 0.000000 2.805675 8.124456 3.953048 1.538196 2.564218 4.541153 5.078640 0.000000 4.868094 2.473557 2.461971 4.421784 3.853478 1.407712 2.823732 5.948226 0.000000 4.233759 2.397582 2.464545 5.074990 3.817352 2.830712 1.402446 6.367944 2.461616 0.000000 5.073949 1.399328 2.837068 5.277804 4.335880 2.441072 2.433356 6.731320 1.418138 1.417062 0.000000 3.155261 6.566129 2.851014 1.109657 2.159515 2.914886 4.192897 2.188480 4.252905 5.216884 5.236343 0.000000 3.157163 6.565350 2.850719 1.109536 2.159888 2.913954 4.192805 2.188534 4.251948 5.216536 5.235647 1.768561 0.000000 4.065744 4.626910 2.189157 2.649834 2.808050 1.094768 3.444855 4.164766 2.159060 3.925390 3.426879 2.371060 2.369740 0.000000 2.467056 4.572425 2.164825 4.204393 2.677596 3.427736 1.095097 5.106600 3.918563 2.177178 3.434682 4.631818 4.632069 4.339180 0.000000 2.759311 8.428421 4.249464 2.188895 2.826133 4.992093 5.223199 1.103280 6.370319 6.551208 7.038486 2.554588 3.108492 4.733876 5.111613 0.000000 3.900606 8.825454 4.785128 2.187233 3.518832 5.126638 6.017406 1.105019 6.520219 7.243293 7.454925 2.525452 2.525447 4.537206 6.141172 1.794765 0.000000 2.761491 8.427994 4.249410 2.188958 2.826516 4.991733 5.223241 1.103307 6.369872 6.551070 7.038141 3.108553 2.554842 4.733410 5.111912 1.773387 1.794716 0.000000 5.841466 2.738614 3.456180 5.055473 4.742434 2.178030 3.921594 6.592404 1.097869 3.456203 2.187563 4.756460 4.755318 2.486870 5.016427 7.078260 7.023025 7.077700 0.000000 4.902881 2.592079 3.464054 6.052341 4.699993 3.924194 2.185457 7.263902 3.443494 1.093739 2.169136 6.233081 6.232829 5.018752 2.538736 7.376809 8.191039 7.376720 4.347065 0.000000 7.032665 0.989913 4.715402 6.944365 6.204440 3.937058 4.414605 8.457565 2.541493 3.244763 1.986221 6.759455 6.758525 4.649175 5.381987 8.823754 9.060380 8.823236 2.382781 3.566611 0.000000 3.2884941 0.5397754 0.4663736 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3510 LenP2D= 12434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.58D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.510314721617 -498.515958278365 -0.005643556748 -498.676019909282 -0.160061630917 -498.675562983340 0.000456925942 -498.739280886719 -0.063717903379 -498.753097469797 -0.013816583078 -498.753609593828 -0.000512124031 -498.753690239099 -0.000080645271 -498.753698597752 -0.000008358654 -498.753782265738 -0.000083667986 -498.753782302341 -0.000000036603 -498.753782472788 -0.000000170447 -498.753782507285 -0.000000034497 -498.753782520719 -0.000000013435 -498.753782521358 -0.000000000639 -498.753782521412 -0.000000000054 -498.753782521419 -0.000000000007 -498.753782521413 0.000000000006 -498.753782521 18 4.969839957159e+02 -2.300232590901e+03 7.363153934089e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37452482. IVT= 71632 IEndB= 71632 NGot= 2818572288 MDV= 2782243787 LenX= 2782243787 LenY= 2782226446 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.39503565e-01 1.66610411e+00 1.27523578e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012783907 -0.028557877 -0.000029856 0.024549665 -0.014145982 -0.000024405 -0.010032276 0.007440579 0.000022677 0.001900452 -0.006163599 -0.000493119 -0.019368276 0.014028539 0.000103835 0.012298379 0.014255264 0.000061797 0.015155507 -0.011810087 -0.000014423 -0.003378405 -0.003798847 0.000242382 -0.009556292 0.012064279 0.000057572 0.001232726 -0.017350337 -0.000020598 -0.009620086 0.001829011 -0.000068542 0.005184012 0.007772679 0.003735179 0.005337778 0.007850888 -0.003406355 -0.005990604 0.002324232 -0.000006208 -0.006588459 -0.002172796 0.000003238 -0.002100026 -0.004139845 0.003292628 -0.003739151 0.006240538 -0.000004043 -0.002016303 -0.004078968 -0.003454554 0.004435590 0.007045772 0.000008538 0.005409973 -0.002456298 -0.000007773 0.009669703 0.013822856 0.000002031 0.028557877 0.008670300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -498.762709920718 -498.762737162060 -0.000027241342 -498.762732763334 0.000004398726 -498.762745146633 -0.000012383299 -498.762788576786 -0.000043430153 -498.762788350334 0.000000226452 -498.762788759122 -0.000000408787 -498.762788798516 -0.000000039395 -498.762788819196 -0.000000020679 -498.762788819753 -0.000000000558 -498.762788819764 -0.000000000011 -498.762788819778 -0.000000000013 -498.762788820 12 4.962877055171e+02 -2.281899344862e+03 7.276113861135e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37452482. IVT= 71632 IEndB= 71632 NGot= 2818572288 MDV= 2782243787 LenX= 2782243787 LenY= 2782226446 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= 8515 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -18.811297 -18.747131 -9.988123 -9.983479 -9.928537 -9.926263 -9.920251 -9.918110 -9.916974 -9.906286 -9.881216 -0.990006 -0.941540 -0.791442 -0.712383 -0.694478 -0.687246 -0.604050 -0.570853 -0.563290 -0.508178 -0.494127 -0.437141 -0.434743 -0.412011 -0.409811 -0.392665 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15.954634 15.954478 15.953631 15.954552 15.954474 15.956316 15.957365 2.586998 2.613648 1.562005 1.580284 1.637760 1.594677 1.587241 1.537120 1.571904 1.435957 1.581881 1.504280 1.407866 0.938935 1.330421 1.195495 1.297755 1.554207 1.916567 1.388688 1.833523 1.433357 1.557253 1.581635 1.199602 1.670210 1.148248 1.731658 2.331599 1.860386 1.384441 1.842780 1.471971 1.330875 1.050602 1.819420 1.254570 1.625892 1.333179 1.367777 1.406467 1.234305 1.582156 1.232410 0.973281 1.301959 1.181207 1.180164 1.519696 1.674759 1.280335 1.928728 1.391865 1.335828 1.338742 1.321778 1.261235 1.678619 2.050320 1.602679 1.511517 1.917094 1.799800 1.511729 1.856089 1.976898 2.118512 1.478871 2.249378 2.172041 1.399992 2.749372 1.549472 2.309718 2.794041 2.439524 3.057306 2.421108 2.533553 2.297067 2.639103 2.518956 2.337096 2.078380 2.645395 2.409638 2.970790 2.822730 2.854935 2.977778 2.936466 2.943097 2.919256 2.957537 3.035676 2.758447 2.461498 2.634815 2.692130 2.688806 2.880048 2.585665 2.639177 2.679233 2.772319 2.909508 5.151950 5.065801 57.410550 57.412420 57.406983 57.408631 57.401347 57.381505 57.389396 57.397712 57.381239 105.845925 105.844704 4.962877055171D+02 PT411.800S 2017-04-14T12:56:29.000+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 O O C C C C C C C C C H H H H H H H H H H -0.222591 -0.398241 0.335506 -0.483630 0.111296 -0.326832 -0.346438 -0.691731 -0.454649 -0.360540 0.326306 0.228245 0.227127 0.255042 0.285471 0.231491 0.209647 0.230910 0.225001 0.259746 0.358863 0.00000 -9.92626 -9.92025 -9.91811 -9.91697 -9.90629 -9.88122 -0.99001 -0.94154 -0.79144 -0.71238 -0.69448 -0.68725 -0.60405 -0.57085 -0.56329 -0.50818 -0.49413 -0.43714 -0.43474 -0.41201 -0.40981 -0.39267 -0.37407 -0.37103 -0.36127 -0.33734 -0.33360 -0.32124 -0.31601 -0.30295 -0.30111 -0.29190 -0.24368 -0.21388 -0.19791 -0.08866 -0.05300 -0.00188 0.01794 0.07312 0.08817 0.10087 0.10704 0.13299 0.14213 0.15220 0.15809 0.16525 0.16644 0.18362 0.19349 0.19412 0.19717 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116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85915 0.97584 0.86775 1.30509 1.10241 0.95646 0.41862 0.25107 0.36092 1.13231 0.85943 0.94992 0.89736 1.03350 1.11283 1.30767 0.28875 0.31261 0.52578 1.17435 0.81390 0.75054 0.47356 0.90061 0.91066 0.80020 -0.08529 -0.27688 0.23806 1.17425 0.81418 0.72449 0.64000 0.87658 0.88865 0.91519 0.08647 0.17307 0.18806 1.17465 0.81379 0.79141 0.35710 0.92046 0.87215 0.65864 0.03268 0.06716 0.18559 1.17440 0.81399 0.75359 0.56633 0.92412 0.93841 0.74206 0.04805 0.11871 0.23913 1.17442 0.81401 0.75665 0.55393 0.92314 0.95583 0.72013 0.06361 0.15302 0.21423 1.17423 0.81436 0.72360 0.69485 0.85107 0.92322 0.93364 0.13469 0.19001 0.24436 1.17431 0.81413 0.74310 0.53866 0.91716 0.91092 0.80980 0.10497 0.11206 0.27684 1.17434 0.81411 0.74926 0.55101 0.93259 0.91454 0.78351 0.07159 0.10982 0.24784 1.17451 0.81402 0.78046 0.31648 0.75805 0.96854 0.78815 -0.00669 -0.08473 0.19582 0.50844 0.26261 0.50851 0.26257 0.51754 0.23810 0.50908 0.21030 0.50880 0.26016 0.51084 0.28207 0.50881 0.26028 0.51291 0.26403 0.51041 0.23216 0.48329 0.15782 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.229857 -0.420168 0.300284 -0.480947 0.126359 -0.318786 -0.328969 -0.684026 -0.401946 -0.348609 0.295395 0.228956 0.228918 0.244356 0.280613 0.231040 0.207093 0.230911 0.223061 0.257432 0.358891 0.00000 8.13116776e-01 1.70875975e+00 3.67747487e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0667 4.3432 0.0093 4.8099 -63.4650 -60.1759 -67.3460 0.2759 0.0094 0.0196 0.1973 3.4864 -3.6837 0.2759 0.0094 0.0196 40.5574 -0.8117 0.2014 34.1656 47.5598 0.2090 -0.6632 -4.0462 0.1053 0.1107 -2404.6905 -440.9814 -82.7675 132.5713 -0.7300 7.1228 -0.2587 -1.0493 -0.3940 -439.7584 -428.0578 -97.8572 0.0846 -0.3526 7.5549 0 -498.7627888 7.301E-9 2.201E-4 0.1466744,2.5920428,-2.7387172,0.2051132,0.0070057,0.0145961 C01 [X(C9H10O2)] 0.8131168 1.7087597 0.0036775 @ 0.000051890 0.000210502 -0.000068476 0.000491048 0.000195129 0.000004275 0.000367853 0.000538239 -0.000044172 0.000007596 -0.000104781 0.000004597 0.000045381 -0.000077996 0.000164307 -0.000909397 -0.000338316 -0.000014777 0.000134068 -0.000399123 0.000000513 0.000087103 0.000150196 -0.000010824 0.000721350 -0.000112763 0.000005944 -0.000212678 -0.000088636 0.000002179 -0.000625449 0.000120091 -0.000004851 -0.000069751 -0.000019647 -0.000032325 -0.000060179 0.000003076 -0.000014017 0.000076581 0.000001683 -0.000000420 -0.000006807 0.000101063 0.000000067 -0.000054291 0.000028556 -0.000035582 0.000066639 -0.000119849 0.000003547 -0.000050079 0.000034277 0.000041103 -0.000095685 -0.000042701 0.000000214 0.000090486 0.000076379 0.000000545 -0.000055678 -0.000155377 -0.000001849 140.0951 AuxInfo=1/0/N:8,4,6,7,9,10,3,11,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21O1OC3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s1s3s4;s3;s3;s4;s6;s7;s2s9s10;s4;s4;s6;s7;s8;s8;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000006271 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:8,4,6,7,9,10,3,11,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21O1OC3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s1s3s4;s3;s3;s4;s6;s7;s2s9s10;s4;s4;s6;s7;s8;s8;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29333.inp" -scrdir="/scratch/" chk=000006271-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 000006271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000907 0.000220 0.003786 0.001209 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.444794e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 559.2374459922 130 304 130 40 40 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 21 21 21 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 0 140.0951 AuxInfo=1/0/N:8,4,6,7,9,10,3,11,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21O1OC3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s1s3s4;s3;s3;s4;s6;s7;s2s9s10;s4;s4;s6;s7;s8;s8;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.428441 0.000000 2.406211 4.235121 0.000000 2.440025 6.657638 2.610741 0.000000 1.268021 5.732894 1.499611 1.534922 0.000000 3.705910 3.741580 1.421822 3.014190 2.567126 0.000000 2.831353 3.685435 1.424654 3.907277 2.515198 2.445123 0.000000 2.805675 8.124457 3.953048 1.538196 2.564218 4.541153 5.078640 0.000000 4.868094 2.473557 2.461971 4.421784 3.853477 1.407712 2.823732 5.948226 0.000000 4.233759 2.397582 2.464544 5.074990 3.817352 2.830711 1.402445 6.367944 2.461616 0.000000 5.073949 1.399328 2.837069 5.277804 4.335880 2.441072 2.433357 6.731320 1.418138 1.417063 0.000000 3.155261 6.566129 2.851013 1.109656 2.159515 2.914886 4.192897 2.188480 4.252904 5.216883 5.236343 0.000000 3.157164 6.565349 2.850719 1.109536 2.159889 2.913954 4.192805 2.188534 4.251947 5.216535 5.235647 1.768561 0.000000 4.065744 4.626910 2.189157 2.649835 2.808050 1.094768 3.444855 4.164766 2.159059 3.925390 3.426879 2.371060 2.369740 0.000000 2.467057 4.572425 2.164825 4.204393 2.677596 3.427736 1.095096 5.106599 3.918562 2.177178 3.434682 4.631818 4.632069 4.339180 0.000000 2.759311 8.428422 4.249465 2.188895 2.826134 4.992093 5.223199 1.103280 6.370318 6.551208 7.038486 2.554588 3.108493 4.733876 5.111613 0.000000 3.900606 8.825453 4.785128 2.187232 3.518832 5.126638 6.017406 1.105020 6.520219 7.243292 7.454925 2.525452 2.525447 4.537206 6.141172 1.794765 0.000000 2.761491 8.427993 4.249409 2.188958 2.826516 4.991732 5.223241 1.103306 6.369871 6.551069 7.038141 3.108552 2.554842 4.733410 5.111912 1.773388 1.794715 0.000000 5.841466 2.738614 3.456180 5.055473 4.742433 2.178030 3.921594 6.592403 1.097869 3.456203 2.187563 4.756459 4.755317 2.486870 5.016426 7.078260 7.023024 7.077699 0.000000 4.902882 2.592079 3.464055 6.052342 4.699993 3.924195 2.185457 7.263902 3.443495 1.093740 2.169137 6.233081 6.232829 5.018752 2.538736 7.376810 8.191039 7.376720 4.347065 0.000000 7.032665 0.989913 4.715402 6.944365 6.204439 3.937057 4.414604 8.457565 2.541493 3.244763 1.986220 6.759455 6.758524 4.649174 5.381986 8.823754 9.060379 8.823235 2.382781 3.566611 0.000000 C9H10O2 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 0 140.0951 AuxInfo=1/0/N:8,4,6,7,9,10,3,11,5,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:21O1OC3CC3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s1s3s4;s3;s3;s4;s6;s7;s2s9s10;s4;s4;s6;s7;s8;s8;s8;s9;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 3.2884935 0.5397754 0.4663736 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3510 LenP2D= 12434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 6.58D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.528084233470 -498.510796514164 0.017287719306 -498.684538788711 -0.173742274547 -498.691220412202 -0.006681623491 -498.756867738505 -0.065647326303 -498.762343446383 -0.005475707878 -498.762697651308 -0.000354204926 -498.762741356555 -0.000043705247 -498.762746551078 -0.000005194523 -498.762787908507 -0.000041357429 -498.762787937398 -0.000000028891 -498.762788072811 -0.000000135413 -498.762788129469 -0.000000056658 -498.762788141353 -0.000000011884 -498.762788142307 -0.000000000954 -498.762788142339 -0.000000000031 -498.762788142353 -0.000000000015 -498.762788142363 -0.000000000010 -498.762788142 18 4.962877103806e+02 -2.281899314229e+03 7.276113697136e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452178. IVT= 71328 IEndB= 71328 NGot= 2818572288 MDV= 2782244091 LenX= 2782244091 LenY= 2782226750 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387139. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 4.15D+02 1.71D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 1.40D+02 2.49D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 4.39D-01 8.45D-02. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 1.71D-04 1.54D-03. 43 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 2.05D-08 2.33D-05. 7 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 3.60D-12 2.94D-07. 2 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 7.22D-16 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 304 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.754 -6.710 104.800 0.004 0.009 51.135 306.556 -34.979 226.827 0.031 0.005 78.147 (Enter /mnt/data/applications/G09/g09/l716.exe) PT532.500S 2017-04-14T12:57:59.000+02:00 -18.81130 -18.74713 -9.98812 -9.98348 -9.92854 -9.92626 -9.92025 -9.91811 -9.91697 -9.90629 -9.88122 -0.99001 -0.94154 -0.79144 -0.71238 -0.69448 -0.68725 -0.60405 -0.57085 -0.56329 -0.50818 -0.49413 -0.43714 -0.43474 -0.41201 -0.40981 -0.39267 -0.37407 -0.37103 -0.36127 -0.33734 -0.33360 -0.32124 -0.31601 -0.30295 -0.30111 -0.29190 -0.24368 -0.21388 -0.19791 -0.08866 -0.05300 -0.00188 0.01794 0.07312 0.08817 0.10087 0.10704 0.13299 0.14213 0.15220 0.15809 0.16525 0.16644 0.18362 0.19349 0.19412 0.19717 0.20787 0.23236 0.25914 0.26111 0.27457 0.27488 0.29810 0.30138 0.30731 0.31541 0.32183 0.34612 0.34761 0.34763 0.36553 0.37167 0.38341 0.38807 0.40846 0.41548 0.41645 0.43464 0.45968 0.46816 0.47902 0.48791 0.49447 0.52078 0.58365 0.60082 0.61821 0.63763 0.65768 0.67836 0.69520 0.71061 0.75806 0.78222 0.81909 0.84449 0.88512 0.89737 0.90161 0.93729 0.95415 0.96817 1.00299 1.03651 1.06642 1.07281 1.08956 1.09616 1.12933 1.14305 1.19141 1.27207 1.30855 1.39655 1.44935 1.66734 1.69968 22.27355 22.48433 22.55634 22.56065 22.58435 22.65869 22.67360 22.69364 22.76411 41.49887 41.54920 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 O O C C C C C C C C C H H H H H H H H H H -0.229860 -0.420167 0.300284 -0.480947 0.126363 -0.318782 -0.328973 -0.684025 -0.401946 -0.348607 0.295391 0.228956 0.228917 0.244357 0.280615 0.231039 0.207092 0.230911 0.223061 0.257431 0.358891 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.229860 -0.061276 0.300284 -0.023075 0.126363 -0.074425 -0.048359 -0.014983 -0.178885 -0.091176 0.295391 0.00000 8.09567101e-01 -1.71044953e+00 4.73061840e-04 1.60753574e+02 -6.70972191e+00 1.04799971e+02 3.72658640e-03 8.95343884e-03 5.11353469e+01 -2.3434 -0.0008 -0.0006 -0.0003 7.1016 13.3028 50.0484 76.0979 104.6829 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 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 50.0318 76.0529 104.6755 144.0884 175.3353 279.4020 280.5529 306.6749 380.5217 399.6612 412.6787 467.4002 485.5736 564.9285 583.1887 631.1066 708.5098 725.5241 794.1316 810.5922 817.3052 856.6940 942.9989 946.3196 995.9120 1001.7612 1016.7111 1068.8261 1089.3766 1104.8954 1145.5912 1181.2503 1230.4779 1249.7456 1258.1054 1306.6201 1336.2191 1394.3770 1395.7204 1431.9212 1439.9358 1465.9322 1476.5121 1502.4218 1566.7203 1601.4714 1623.1704 2967.9508 2996.8073 3014.5834 3092.3311 3101.9591 3114.6042 3151.6646 3157.5382 3175.5344 3575.1632 3.8395 1.8739 4.2151 3.8768 1.2887 4.1901 4.8472 5.7427 4.6429 1.2042 2.4591 4.9881 2.8946 2.0950 6.0228 7.0522 3.7711 3.1506 1.4558 6.2028 1.3566 1.4941 1.3564 4.4576 1.3364 2.6791 1.5582 1.6548 2.6826 1.3986 1.3619 1.1223 2.5600 1.1810 2.8183 1.3662 1.9394 1.3105 3.7356 3.7571 1.1062 1.0391 1.0530 2.6437 7.1246 7.4486 6.3805 1.0600 1.0364 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