Gaussian 09 GINC-KIMIK2132 CBGUSER 000008065 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 80.0416 0 1 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:14OOC3C3CCHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32313.inp" -scrdir="/scratch/" chk=000008065.chk nprocshared=8 mem=31GB #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 000008065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 3 3 4 4 5 5 6 6 5 13 6 14 4 5 7 6 8 9 10 11 12 1.4208 0.9728 1.4208 0.9726 1.341 1.4937 1.0873 1.4937 1.0873 1.0939 1.0946 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 5 3 3 6 1 1 1 3 3 9 2 2 2 4 4 11 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 13 14 5 7 7 6 8 8 3 9 10 9 10 10 4 11 12 11 12 12 107.6782 107.8044 123.7411 119.4607 116.7982 123.7407 119.3845 116.871 108.7533 108.2636 108.6738 109.9309 112.8768 108.2361 108.7395 108.0905 108.8114 112.2925 110.5752 108.2466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 14 14 14 5 5 7 7 4 4 4 7 7 7 3 3 3 8 8 8 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 9 10 4 11 12 6 8 6 8 1 9 10 1 9 10 2 11 12 2 11 12 63.8034 -176.781 -59.4339 62.8647 -174.9796 -57.6405 179.5267 0.254 -0.5499 -179.8226 -119.8539 121.7765 0.8268 60.2209 -58.1487 -179.0984 120.1452 0.5761 -120.4449 -60.5651 179.8658 58.8447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 65 100 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 14 14 14 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= 1378 NPrTT= 6936 LenC2= 1338 LenP2D= 5077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 3.09D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00707 0.00964 0.01123 0.01703 0.01714 0.02878 0.06116 0.06898 0.07292 0.07541 0.11902 0.12018 0.14227 0.14326 0.15966 0.15998 0.16165 0.17804 0.22030 0.22134 0.22399 0.23058 0.32988 0.33228 0.34299 0.34328 0.34394 0.34703 0.35136 0.35699 0.40082 0.42478 0.52847 0.53774 0.59286 RFO step: Lambda=-7.56937795D-08. 1 2 3 0.00188391 0.00000392 0.00000000 0.00000430 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.79554 1.87316 2.79935 1.87326 2.56872 2.85355 2.07814 2.85593 2.08424 2.08581 2.09863 2.08178 2.10093 1.89168 1.90159 2.16710 2.09446 2.02149 2.17818 2.07769 2.02716 1.95479 1.80575 1.93901 1.93762 1.92949 1.89301 1.96556 1.82111 1.91548 1.93477 1.92785 1.89536 0.94143 3.02945 -1.22582 1.04456 -3.13893 -1.11086 -3.13692 -0.01509 0.02345 -3.13791 -2.15822 2.11607 0.01433 0.96532 -1.04358 3.13786 1.97218 -0.06077 -2.16249 -1.15017 3.10007 0.99835 0.00002 0.00004 0.00001 0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00005 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00044 0.00012 -0.00036 0.00012 -0.00003 0.00015 0.00004 0.00011 0.00005 0.00002 0.00012 0.00003 0.00007 0.00001 -0.00018 -0.00022 0.00002 0.00020 -0.00013 0.00000 0.00012 0.00012 -0.00021 0.00023 0.00008 -0.00030 0.00008 0.00042 -0.00021 -0.00001 -0.00004 -0.00031 0.00015 0.00102 0.00106 0.00115 -0.00336 -0.00331 -0.00325 -0.00014 -0.00034 0.00004 -0.00016 0.00084 0.00097 0.00101 0.00067 0.00079 0.00084 -0.00226 -0.00224 -0.00220 -0.00207 -0.00205 -0.00201 0.00020 -0.00004 0.00018 -0.00001 0.00002 -0.00002 -0.00002 -0.00006 0.00003 -0.00001 -0.00002 0.00004 -0.00002 -0.00004 0.00017 -0.00009 0.00004 0.00004 0.00000 -0.00002 0.00003 -0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00005 0.00016 -0.00008 -0.00002 -0.00001 0.00000 0.00149 0.00145 0.00147 -0.00216 -0.00210 -0.00205 -0.00046 -0.00005 0.00004 0.00045 -0.00018 -0.00013 -0.00014 -0.00066 -0.00061 -0.00062 -0.00014 -0.00029 -0.00028 -0.00053 -0.00069 -0.00068 -0.00024 0.00008 -0.00018 0.00012 -0.00001 0.00013 0.00002 0.00005 0.00007 0.00001 0.00010 0.00006 0.00005 -0.00004 -0.00002 -0.00031 0.00006 0.00024 -0.00013 -0.00002 0.00015 0.00010 -0.00023 0.00027 0.00008 -0.00030 0.00009 0.00037 -0.00005 -0.00009 -0.00006 -0.00032 0.00016 0.00251 0.00251 0.00262 -0.00551 -0.00542 -0.00530 -0.00060 -0.00039 0.00008 0.00029 0.00066 0.00084 0.00087 0.00001 0.00019 0.00022 -0.00240 -0.00254 -0.00248 -0.00260 -0.00274 -0.00268 2.79530 1.87324 2.79917 1.87338 2.56870 2.85368 2.07816 2.85598 2.08432 2.08582 2.09873 2.08184 2.10098 1.89164 1.90157 2.16679 2.09452 2.02173 2.17805 2.07767 2.02731 1.95489 1.80552 1.93928 1.93770 1.92920 1.89311 1.96593 1.82106 1.91539 1.93471 1.92754 1.89551 0.94394 3.03197 -1.22320 1.03905 3.13884 -1.11615 -3.13751 -0.01548 0.02353 -3.13762 -2.15756 2.11691 0.01520 0.96532 -1.04339 3.13808 1.96978 -0.06331 -2.16497 -1.15277 3.09733 0.99567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000019 0.006217 0.001885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.085524e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 3 3 4 4 5 5 6 6 5 13 6 14 4 5 7 6 8 9 10 11 12 1.4793 0.9912 1.4814 0.9913 1.3593 1.51 1.0997 1.5113 1.1029 1.1038 1.1105 1.1016 1.1118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 5 6 4 4 5 3 3 6 1 1 1 3 3 9 2 2 2 4 4 11 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 13 14 5 7 7 6 8 8 3 9 10 9 10 10 4 11 12 11 12 12 108.3853 108.953 124.1657 120.0037 115.8226 124.8005 119.043 116.1476 112.001 103.4619 111.0968 111.0176 110.5518 108.4617 112.6183 104.3418 109.7489 110.8543 110.4578 108.5959 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 13 13 13 14 14 14 5 5 7 7 4 4 4 7 7 7 3 3 3 8 8 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 3 9 10 4 11 12 6 8 6 8 1 9 10 1 9 10 2 11 12 2 11 53.94 173.5749 -70.2342 59.8488 180.1525 -63.6473 -179.7321 -0.8645 1.3434 -179.7891 -123.6568 121.2419 0.821 55.3085 -59.7928 179.7863 112.9975 -3.4818 -123.9015 -65.8996 177.6211 -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 80.0416 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:14OOC3C3CCHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 5.750202 0.000000 2.369469 3.438560 0.000000 3.436832 2.369267 1.340988 0.000000 1.420766 4.704246 1.493731 2.500932 0.000000 4.697979 1.420790 2.500909 1.493711 3.895287 0.000000 2.722467 3.717324 1.087255 2.101078 2.208568 2.721491 0.000000 3.714397 2.725758 2.100294 1.087278 2.720178 2.209403 3.064605 0.000000 2.046818 5.135583 2.131200 3.213844 1.093947 4.514351 2.549658 3.487804 0.000000 2.052438 4.823396 2.168070 2.666263 1.094571 4.159206 3.117917 2.424788 1.773194 0.000000 4.810254 2.044915 2.655649 2.160724 4.148662 1.094290 2.415004 3.113039 4.650350 4.661788 0.000000 5.124834 2.054014 3.214314 2.139559 4.514573 1.094348 3.482875 2.564727 5.289739 4.669026 1.773410 0.000000 0.972771 5.685823 2.554670 3.337075 1.950450 4.528328 3.006929 3.521371 2.846105 2.286428 4.730814 4.751312 0.000000 5.957135 0.972607 3.782664 2.548533 4.868709 1.951838 4.288670 2.494419 5.366754 4.766677 2.844981 2.278823 5.822764 0.000000 14.8948722 1.2890041 1.2541136 -9.90539 -0.94980 -0.94785 -0.73262 -0.65377 -0.58893 -0.52169 -0.47202 -0.45349 -0.42759 -0.41203 -0.38327 -0.36754 -0.33355 -0.29270 -0.27407 -0.24394 -0.21963 -0.21628 -0.03711 0.04715 0.05651 0.10450 0.10967 0.12666 0.14345 0.15423 0.15673 0.17677 0.19771 0.20120 0.25922 0.26935 0.28245 0.31527 0.31739 0.32708 0.34161 0.34646 0.39603 0.40533 0.41702 0.44724 0.54383 0.60088 0.63557 0.65340 0.66298 0.73794 0.77266 0.84135 0.85227 0.86205 0.90079 0.91474 0.95440 1.00968 1.05264 1.09104 1.09968 1.21840 1.29290 1.31908 1.60692 1.62522 22.34902 22.53798 22.58628 22.71442 41.47192 41.47737 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 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 -18.75928 -18.75781 -9.94573 -9.94421 -9.90809 -9.90539 -0.94980 -0.94785 -0.73262 -0.65377 -0.58893 -0.52169 -0.47202 -0.45349 -0.42759 -0.41203 -0.38327 -0.36754 -0.33355 -0.29270 -0.27407 -0.24394 -0.21963 -0.21628 -0.03711 0.04715 0.05651 0.10450 0.10967 0.12666 0.14345 0.15423 0.15673 0.17677 0.19771 0.20120 0.25922 0.26935 0.28245 0.31527 0.31739 0.32708 0.34161 0.34646 0.39603 0.40533 0.41702 0.44724 0.54383 0.60088 0.63557 0.65340 0.66298 0.73794 0.77266 0.84135 0.85227 0.86205 0.90079 0.91474 0.95440 1.00968 1.05264 1.09104 1.09968 1.21840 1.29290 1.31908 1.60692 1.62522 22.34902 22.53798 22.58628 22.71442 41.47192 41.47737 0.00003 0.58056 0.00000 0.00000 0.00000 0.00001 -0.01916 -0.12343 0.02408 0.03044 0.01744 -0.00119 -0.01645 -0.01478 -0.00249 0.00041 0.02819 -0.00652 -0.00548 -0.01870 0.03939 0.00111 -0.00458 -0.00036 -0.01871 -0.02001 0.04272 -0.01576 -0.00166 0.01828 -0.00196 -0.00147 -0.02230 0.00910 0.00509 -0.00300 0.01019 0.00691 0.01948 0.00973 0.00037 -0.01124 0.01529 -0.00226 -0.00216 -0.00845 -0.00465 0.00037 -0.00540 -0.01096 -0.00658 -0.00372 -0.01343 0.00642 -0.00478 0.01345 -0.00450 0.01355 0.02298 0.01669 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1.11221 -0.07377 0.57855 -0.11730 0.87917 -0.04558 0.58779 -0.23275 -0.14362 0.06107 0.02430 0.21156 0.50980 0.20186 0.24389 0.05901 0.05943 -0.08004 0.06287 -0.29807 0.41350 0.15590 -0.07083 -0.01430 0.12213 0.04465 0.13756 -0.16367 0.01511 -1.11340 0.30622 -1.39220 -0.49310 -0.11163 0.45340 0.78764 0.29572 0.44181 0.30912 -0.19666 0.23625 -0.01215 0.03004 -0.18411 -0.03734 0.01929 -0.02398 -0.00072 -0.01959 -0.03735 0.00018 0.00003 0.00014 -0.00006 -0.00018 0.00004 0.13566 -0.02177 -0.04472 0.08499 -0.10376 -0.07238 0.11775 -0.14111 -0.06782 -0.00020 0.00379 -0.04364 0.02812 0.13403 0.05384 -0.04202 -0.00566 0.01197 -0.00909 0.13224 0.06085 0.03802 -0.03594 -0.01432 0.04013 0.04025 -0.07167 -0.02909 -0.04795 -0.00119 -0.01977 -0.06386 -0.00082 -0.01911 0.00015 0.02804 -0.03250 0.02346 -0.03023 -0.10613 0.00756 0.02388 0.07212 -0.15072 0.32562 0.15582 -0.12326 0.01319 -0.02879 -0.04340 0.19102 0.17028 0.27628 0.12354 1.22147 -0.30753 -0.08130 -0.02278 -0.07807 0.18035 0.12210 0.17517 0.46496 0.26948 0.00465 -0.00251 -0.00354 -0.00885 -0.01770 0.00689 0.00085 0.00004 0.00101 0.00036 -0.00003 0.00074 0.00698 -0.00268 -0.02045 0.03225 -0.04701 -0.04445 0.07666 -0.09850 -0.05210 -0.00043 -0.00454 -0.05823 -0.01108 0.10687 0.03639 -0.02474 -0.01379 -0.00101 -0.12625 1.04350 0.43507 0.41098 0.16453 -0.13919 0.45790 0.81286 -0.76853 0.06977 -0.06188 0.14241 -0.02190 -0.51388 -0.08822 0.03809 -0.18208 -0.25048 -0.12476 0.36624 0.31401 -0.27337 -0.26610 0.10938 0.16104 -0.11157 -0.06853 -0.01829 -0.08217 0.07627 -0.63483 -0.44233 -1.48574 0.19328 -0.14960 -0.58027 -1.07741 0.67826 -0.12787 0.35301 -0.20968 0.20307 0.11615 0.16778 -0.14796 -0.10692 -0.03492 -0.00941 -0.02390 -0.03208 -0.03791 0.01642 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13230 0.85955 0.94569 0.88768 1.18017 1.06846 1.21524 0.43362 0.27710 0.42212 1.13230 0.85953 0.94655 0.89173 1.19882 1.16218 1.10109 0.42516 0.37175 0.32301 1.17446 0.81411 0.76311 0.46039 0.90509 0.78920 0.90432 0.02373 0.22236 0.14381 1.17445 0.81412 0.76409 0.42769 0.90825 0.79382 0.89872 0.03279 0.23160 0.14413 1.17431 0.81425 0.74897 0.60284 0.82084 0.84214 0.97110 0.08954 0.09912 0.22694 1.17432 0.81425 0.74813 0.61249 0.81641 0.83862 0.97856 0.08848 0.07513 0.24679 0.51793 0.22730 0.52161 0.24516 0.51828 0.25511 0.52230 0.28406 0.51903 0.25492 0.52165 0.28329 0.49804 0.16236 0.49929 0.16213 0.5803 -0.5308 2.7158 2.8273 -49.6048 -35.0082 -32.7213 -1.9583 2.5860 0.9136 -10.4934 4.1033 6.3901 -1.9583 2.5860 0.9136 15.5167 -0.8995 -1.4953 -3.5272 0.0186 23.8532 1.4537 -0.0108 1.4366 9.6268 -1131.8799 -99.2614 -69.2182 6.0969 28.6671 11.3023 -4.9124 -0.3839 0.4156 -150.8048 -146.7109 -25.6621 -1.1025 -0.4992 4.8158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:14OOC3C3CCHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 5.980048 0.000000 2.478374 3.531226 0.000000 3.584903 2.490062 1.359307 0.000000 1.479338 4.827726 1.510032 2.536402 0.000000 4.874216 1.481352 2.544913 1.511291 3.952984 0.000000 2.789935 3.787557 1.099704 2.133558 2.221756 2.786851 0.000000 3.873184 2.886896 2.125987 1.102934 2.757594 2.229255 3.106384 0.000000 2.041319 5.247484 2.166575 3.263990 1.103764 4.588086 2.589016 3.529537 0.000000 2.145798 4.938084 2.165854 2.664660 1.110549 4.175699 3.127161 2.415816 1.796651 0.000000 4.944656 2.053401 2.681441 2.164015 4.190349 1.101630 2.462837 3.128333 4.723573 4.670543 0.000000 5.345270 2.131524 3.284360 2.166687 4.593545 1.111763 3.582010 2.576932 5.382999 4.693081 1.797423 0.000000 0.991234 5.927553 2.617860 3.486205 2.023854 4.675488 2.965205 3.744100 2.870879 2.470377 4.781822 4.950500 0.000000 6.222399 0.991287 3.881653 2.682779 4.993313 2.032469 4.369956 2.678951 5.448886 4.880847 2.886168 2.418860 6.154977 0.000000 14.7217430 1.2062671 1.1758257 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= 75 75 75 75 75 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1378 NPrTT= 6936 LenC2= 1333 LenP2D= 5029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 3.24D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 75 75 75 75 75 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -307.081324313453 -307.109645267529 -0.028320954076 -307.218552202220 -0.108906934691 -307.226065871193 -0.007513668973 -307.227978451466 -0.001912580273 -307.228076851904 -0.000098400438 -307.228086461287 -0.000009609383 -307.228041390433 0.000045070853 -307.228041392431 -0.000000001998 -307.228041459922 -0.000000067491 -307.228041462289 -0.000000002367 -307.228041463619 -0.000000001330 -307.228041463653 -0.000000000033 -307.228041463660 -0.000000000007 -307.228041464 14 3.062799310092e+02 -1.176099640757e+03 3.343696896652e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217873. IVT= 36970 IEndB= 36970 NGot= 4160749568 MDV= 4156430398 LenX= 4156430398 LenY= 4156424181 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28305630e-01 -2.08815453e-01 1.06846569e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.034737136 -0.011507004 -0.011638879 0.028645627 0.017498541 -0.017636214 -0.000291811 0.008503705 -0.001536773 -0.000432672 -0.010865542 -0.000722020 0.014292607 0.011606611 -0.002353806 -0.013664265 -0.011512034 0.005514321 -0.002564822 -0.003524002 -0.006762540 0.001268665 0.004737427 0.008945387 -0.006673134 0.002399786 -0.004164299 0.007618796 0.009076258 0.007659544 -0.000530461 0.000487010 -0.004890161 0.000337649 -0.012725350 0.006232176 0.001418445 -0.013055723 0.008555579 0.005312512 0.008880317 0.012797687 0.034737136 0.010886240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -307.237681238776 -307.237710023212 -0.000028784436 -307.237709117880 0.000000905332 -307.237710388024 -0.000001270144 -307.237710393113 -0.000000005089 -307.237710399741 -0.000000006628 -307.237710399924 -0.000000000182 -307.237710399940 -0.000000000016 -307.237710399939 0.000000000001 -307.237710400 9 3.057754453000e+02 -1.164161944244e+03 3.287384477236e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217873. IVT= 36970 IEndB= 36970 NGot= 4160749568 MDV= 4156430398 LenX= 4156430398 LenY= 4156424181 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= 2926 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 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 -18.763213 -18.761979 -9.953377 -9.951509 -9.918848 -9.916715 -0.926531 -0.925875 -0.731788 -0.654318 -0.586147 -0.518520 -0.462543 -0.444500 -0.419267 -0.402301 -0.377214 -0.361430 -0.331647 -0.295618 -0.279577 -0.244391 -0.222576 -0.219887 -0.051570 0.042868 0.055468 0.096653 0.101914 0.114669 0.127430 0.137090 0.148519 0.167391 0.189067 0.196156 0.253285 0.265069 0.272908 0.299932 0.307449 0.313671 0.333998 0.342208 0.392501 0.397014 0.409882 0.434443 0.536402 0.570775 0.630512 0.655851 0.662127 0.730589 0.762238 0.828428 0.841666 0.866101 0.904312 0.914127 0.945637 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0.02259 0.05110 0.15880 0.52066 0.00981 -0.00189 -0.00436 0.00212 -0.00930 -0.01531 -0.00002 0.00091 0.00029 0.00086 0.00029 0.00048 0.00419 0.01071 -0.01236 0.02800 -0.04805 0.02728 -0.09526 0.06897 -0.01833 0.09494 0.01761 -0.00959 -0.01777 -0.07140 0.10176 -0.02003 -0.02666 -0.00631 0.13766 -0.43283 1.03442 -0.09961 -0.48271 -0.74932 0.61021 -0.35546 -0.22705 -0.25252 -0.08459 0.14241 0.13980 0.07327 -0.38500 -0.19053 -0.04993 0.23556 0.17901 -0.07168 0.02737 -0.23537 0.40816 -0.12808 -0.06741 0.00627 0.11681 0.01279 -0.00057 -0.17755 -0.02573 -1.27482 0.39888 1.28815 -0.05923 -0.20386 0.27165 0.78516 -0.30504 0.22891 0.35726 -0.11272 -0.21693 -0.04302 -0.07053 -0.09349 -0.03324 0.01618 -0.01938 -0.00366 -0.02622 -0.03728 0.00016 0.00002 0.00001 -0.00005 -0.00018 0.00005 0.12336 -0.06218 -0.03990 -0.07547 -0.09086 -0.07013 0.11095 0.14214 -0.08674 0.00093 -0.00136 -0.04172 0.03317 0.13087 0.07074 -0.03524 -0.00160 0.01009 0.01317 0.13417 0.06599 0.03700 -0.00747 0.01715 0.04076 0.08695 0.02593 -0.02418 -0.04364 -0.00732 -0.03919 -0.03595 -0.00277 0.02993 0.02119 -0.00108 -0.03606 0.00272 -0.02640 -0.10613 0.03137 -0.02848 0.06379 -0.12630 0.26276 -0.33952 -0.05750 0.01958 -0.04778 -0.07522 0.21887 -0.18918 0.46242 0.17479 1.14711 -0.20662 0.10493 -0.03897 -0.09538 0.16260 -0.08120 0.14772 0.48961 -0.07905 0.00638 0.00168 -0.00011 -0.00743 -0.01503 0.00872 0.00090 0.00006 0.00088 0.00029 0.00007 0.00062 0.01018 -0.00653 -0.01761 -0.02869 -0.04201 -0.04374 0.07381 0.10160 -0.06496 0.00109 0.00286 -0.05330 -0.00038 0.11247 0.05625 -0.02170 -0.01020 -0.00280 0.11928 0.99418 0.43180 0.10155 -0.49892 0.05006 0.40728 1.04397 0.19424 0.14108 -0.06743 0.00406 -0.21219 -0.29248 0.09772 -0.20275 -0.04192 -0.14411 -0.36503 0.16088 0.27295 -0.22704 -0.19693 -0.11493 0.11539 -0.10772 -0.10758 0.08620 -0.02282 0.07337 -0.59053 -0.38567 -1.48411 -0.16194 -0.83155 -0.05270 -0.83285 0.57241 0.09619 0.30099 -0.11497 0.19255 -0.16511 0.16911 -0.10737 0.03277 -0.03204 -0.00980 -0.01937 -0.02516 -0.03950 0.02169 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13240 0.85946 0.95085 0.90524 1.12826 1.02845 1.26653 0.42867 0.25973 0.47936 1.13241 0.85945 0.95116 0.90976 1.16949 1.13577 1.11538 0.43247 0.36730 0.36051 1.17450 0.81415 0.76315 0.47485 0.89590 0.78232 0.89722 0.02900 0.22681 0.13812 1.17449 0.81417 0.76301 0.44994 0.89784 0.78536 0.89310 0.02584 0.23078 0.13099 1.17441 0.81426 0.74698 0.62493 0.79504 0.83510 0.96133 0.08433 0.11449 0.21329 1.17441 0.81426 0.74508 0.64123 0.79881 0.82224 0.96948 0.09365 0.09140 0.23211 0.51240 0.23843 0.51455 0.26232 0.51305 0.26013 0.51432 0.29511 0.51536 0.26034 0.51264 0.29130 0.48966 0.17448 0.49018 0.17470 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C H H H H H H H H -0.438961 -0.433709 -0.196013 -0.165506 -0.364164 -0.382685 0.249167 0.223131 0.226817 0.190574 0.224304 0.196062 0.335857 0.335126 0.00000 2.66346563e-01 -2.23620569e-01 1.00673821e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6770 -0.5684 2.5589 2.7073 -50.6857 -33.8782 -34.0995 0.0058 3.4150 1.2640 -11.1312 5.6763 5.4550 0.0058 3.4150 1.2640 19.7995 -1.1986 -2.1526 -3.7244 -0.2863 24.2615 1.6120 0.1588 1.2047 9.1317 -1216.3073 -98.9309 -71.2503 31.5648 36.3065 16.8684 -4.1740 0.9382 1.2012 -149.5275 -166.9928 -26.4189 0.7649 1.3530 3.3317 0 -307.2377104 6.321E-9 3.082E-5 -8.2758082,4.2201631,4.055645,0.004281,2.5389892,0.9397658 C01 [X(C4H8O2)] 0.2663466 -0.2236206 1.0067382 @ -0.000032969 0.000001315 -0.000095578 0.000049604 -0.000055721 -0.000044111 0.000030989 -0.000008103 -0.000045820 -0.000005754 0.000008710 0.000011447 0.000038391 0.000028802 0.000049535 -0.000039467 0.000005544 -0.000004491 -0.000002011 -0.000002789 0.000001391 -0.000005636 -0.000004258 0.000017702 -0.000034243 -0.000009588 0.000014502 0.000024460 -0.000023120 0.000026324 -0.000008321 0.000019750 -0.000026141 0.000006672 0.000001433 0.000001324 0.000008311 -0.000004692 0.000059741 -0.000030025 0.000042716 0.000034175 80.0416 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:14OOC3C3CCHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000008065 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 80.0416 0 1 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:14OOC3C3CCHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6053.inp" -scrdir="/scratch/" chk=000008065-Freq.chk nprocshared=12 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 000008065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 (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| 0.000110 0.000044 0.014198 0.006487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.481718e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 222.4103499752 76 176 76 24 24 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:14OOC3C3CCHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 5.980048 0.000000 2.478374 3.531226 0.000000 3.584904 2.490062 1.359306 0.000000 1.479338 4.827725 1.510031 2.536401 0.000000 4.874216 1.481351 2.544913 1.511291 3.952984 0.000000 2.789934 3.787557 1.099704 2.133557 2.221756 2.786851 0.000000 3.873184 2.886896 2.125987 1.102934 2.757593 2.229255 3.106384 0.000000 2.041318 5.247484 2.166575 3.263991 1.103765 4.588086 2.589017 3.529537 0.000000 2.145798 4.938083 2.165854 2.664660 1.110549 4.175699 3.127161 2.415815 1.796651 0.000000 4.944656 2.053401 2.681441 2.164015 4.190349 1.101630 2.462837 3.128333 4.723573 4.670542 0.000000 5.345270 2.131525 3.284360 2.166687 4.593544 1.111763 3.582010 2.576932 5.382999 4.693081 1.797423 0.000000 0.991234 5.927553 2.617860 3.486204 2.023854 4.675488 2.965205 3.744099 2.870879 2.470377 4.781822 4.950500 0.000000 6.222400 0.991287 3.881653 2.682780 4.993313 2.032469 4.369957 2.678952 5.448886 4.880847 2.886169 2.418860 6.154978 0.000000 C4H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:3,4,5,6,1,2/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3/rA:14OOC3C3CCHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s5;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;; 14.7217469 1.2062672 1.1758258 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= 1378 NPrTT= 6936 LenC2= 1333 LenP2D= 5029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 3.24D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 75 75 75 75 75 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -307.103396618774 -307.122627668160 -0.019231049386 -307.226784233643 -0.104156565483 -307.235266463783 -0.008482230141 -307.237650117558 -0.002383653775 -307.237712790649 -0.000062673091 -307.237725733021 -0.000012942372 -307.237716533928 0.000009199093 -307.237716539434 -0.000000005506 -307.237716580230 -0.000000040795 -307.237716581259 -0.000000001029 -307.237716582655 -0.000000001396 -307.237716582663 -0.000000000008 -307.237716582675 -0.000000000013 -307.237716583 14 3.057753806554e+02 -1.164161780175e+03 3.287383329622e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5218305. IVT= 37402 IEndB= 37402 NGot= 2818572288 MDV= 2814252686 LenX= 2814252686 LenY= 2814246469 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= 2926 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572068 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5195291. 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.77D-15 2.22D-09 XBig12= 1.18D+02 6.71D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.77D-15 2.22D-09 XBig12= 2.74D+01 1.02D+00. 42 vectors produced by pass 2 Test12= 2.77D-15 2.22D-09 XBig12= 6.33D-02 4.48D-02. 42 vectors produced by pass 3 Test12= 2.77D-15 2.22D-09 XBig12= 6.42D-06 3.90D-04. 19 vectors produced by pass 4 Test12= 2.77D-15 2.22D-09 XBig12= 3.41D-10 2.58D-06. 2 vectors produced by pass 5 Test12= 2.77D-15 2.22D-09 XBig12= 1.43D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 189 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.708 0.958 42.285 -6.615 -2.390 42.981 121.384 6.870 63.856 -20.388 -5.563 73.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT128.699S 2017-04-16T02:19:24.000+02:00 -18.76321 -18.76198 -9.95338 -9.95151 -9.91886 -9.91673 -0.92653 -0.92587 -0.73179 -0.65432 -0.58615 -0.51852 -0.46254 -0.44450 -0.41927 -0.40230 -0.37721 -0.36143 -0.33165 -0.29562 -0.27958 -0.24440 -0.22258 -0.21989 -0.05157 0.04287 0.05547 0.09666 0.10192 0.11467 0.12743 0.13709 0.14852 0.16739 0.18907 0.19615 0.25327 0.26509 0.27288 0.29995 0.30745 0.31366 0.33402 0.34222 0.39245 0.39699 0.40988 0.43443 0.53640 0.57077 0.63052 0.65585 0.66213 0.73058 0.76224 0.82843 0.84166 0.86610 0.90431 0.91413 0.94564 0.99756 1.03178 1.07146 1.08666 1.19919 1.27673 1.31197 1.58821 1.59559 22.33810 22.52852 22.57425 22.69240 41.45735 41.46590 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C H H H H H H H H -0.438964 -0.433732 -0.196030 -0.165568 -0.364140 -0.382582 0.249158 0.223148 0.226821 0.190572 0.224280 0.196054 0.335856 0.335127 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O O C C C C -0.103108 -0.098605 0.053128 0.057580 0.053253 0.037752 0.00000 -2.67447246e-01 2.59253550e-02 1.03065305e+00 7.37075748e+01 9.57690010e-01 4.22850704e+01 -6.61497559e+00 -2.38993340e+00 4.29813669e+01 -6.7590 -4.5566 -0.0009 -0.0007 0.0004 19.0461 55.7834 115.7578 130.2104 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 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 55.0436 115.6974 130.1692 223.5913 290.3882 333.7551 374.8772 459.7369 521.8746 788.5685 913.2552 933.6863 943.7589 964.5846 994.4982 1071.9039 1095.7097 1140.4700 1193.3018 1274.9668 1282.8365 1302.8834 1325.2384 1368.9515 1378.2569 1463.9315 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