Gaussian 09 GINC-KIMIK2072 CBGUSER 000094176 EM64L-G09RevD.01 21-Jun-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 112.04039999999999 0 1 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:1.3,5.1/rA:16OOOO1CCCC3HHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28458.inp" -scrdir="/scratch/" chk=000094176.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 000094176 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 5 14 6 15 7 16 8 6 7 9 8 10 11 12 13 1.4301 0.9726 1.4198 0.9725 1.4245 0.9725 1.2272 1.5301 1.5254 1.0965 1.516 1.0957 1.0935 1.0936 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 1 1 1 6 6 7 2 2 2 5 5 8 3 3 3 5 5 11 4 4 6 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 14 15 16 6 7 9 7 9 9 5 8 10 8 10 10 5 11 12 11 12 12 6 13 13 107.4248 107.5475 107.4555 108.8547 109.1072 105.6809 113.2057 110.0318 109.6769 109.6481 108.5527 108.0923 113.1001 109.7949 107.5111 108.7086 106.3909 108.6565 112.3636 111.4428 109.0911 124.216 119.9969 115.7466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 15 15 15 16 16 16 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 2 2 5 5 10 10 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 6 6 6 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 7 9 5 8 10 5 11 12 2 8 10 2 8 10 2 8 10 3 11 12 3 11 12 3 11 12 4 13 4 13 4 13 56.0155 179.9989 -62.1372 -171.7302 64.2654 -52.0646 -58.0878 63.1329 -179.5349 -56.6943 64.61 -175.3118 -178.2112 -56.9069 63.1714 58.6783 179.9826 -59.9392 56.9938 -60.4896 176.7203 178.3686 60.8852 -61.9049 -58.3251 -175.8085 61.4014 4.1516 -173.5245 -117.7691 64.5548 120.8556 -56.8205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2014 LenP2D= 7530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.42D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00363 0.00476 0.00925 0.01276 0.01392 0.04070 0.04778 0.04928 0.05511 0.05675 0.05888 0.06140 0.07828 0.08013 0.11570 0.13422 0.14601 0.15753 0.16152 0.17260 0.17445 0.18908 0.20088 0.20432 0.21920 0.22793 0.28769 0.29759 0.33117 0.33408 0.34054 0.34252 0.34457 0.34749 0.39372 0.41929 0.45042 0.51668 0.52714 0.52929 0.93234 RFO step: Lambda=-1.38707956D-07. 1 2 3 0.00203544 0.00000231 0.00000000 0.00000194 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.77153 1.87703 2.75463 1.89029 2.76037 1.87660 2.37421 2.93791 2.89808 2.09851 2.88462 2.10470 2.09924 2.08486 2.10323 1.86956 1.86846 1.86655 1.91292 1.83896 1.91847 2.02600 1.86574 1.90100 1.86478 1.92114 1.92748 1.99657 1.88924 1.86476 1.91782 1.93193 1.84549 1.91616 1.94037 1.91122 2.10998 2.12324 2.04924 0.91695 3.10875 -1.12876 2.32321 0.14582 -1.90903 -0.91497 1.20434 -3.01052 -0.97126 1.15939 -3.04721 -3.05125 -0.92060 1.15599 1.10725 -3.04529 -0.96870 1.12291 -1.00582 -3.12336 -3.04044 1.11402 -1.00351 -0.93458 -3.06330 1.10235 -0.05203 3.12998 -2.15159 1.03042 2.04125 -1.05993 0.00001 0.00001 0.00007 0.00005 0.00006 -0.00003 0.00013 -0.00006 -0.00004 0.00000 0.00008 0.00002 -0.00001 0.00000 -0.00003 -0.00006 -0.00004 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00000 -0.00003 -0.00004 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00008 0.00008 0.00012 0.00004 0.00023 -0.00009 0.00005 0.00014 -0.00022 0.00002 -0.00010 0.00007 -0.00003 -0.00005 -0.00004 -0.00019 -0.00005 0.00019 -0.00024 0.00033 0.00005 -0.00015 0.00010 -0.00009 0.00010 -0.00021 -0.00024 0.00037 0.00005 -0.00008 0.00004 -0.00011 -0.00020 0.00013 0.00006 0.00006 -0.00022 -0.00023 0.00046 -0.00144 -0.00156 -0.00145 0.00042 0.00003 0.00041 -0.00128 -0.00115 -0.00125 0.00187 0.00191 0.00207 0.00173 0.00176 0.00193 0.00186 0.00190 0.00206 0.00087 0.00090 0.00069 0.00072 0.00074 0.00053 0.00068 0.00070 0.00050 -0.00013 -0.00065 -0.00035 -0.00088 -0.00058 -0.00110 -0.00016 0.00004 0.00010 0.00005 0.00009 -0.00002 0.00011 0.00008 -0.00007 -0.00001 0.00020 -0.00003 -0.00002 0.00003 -0.00004 -0.00042 -0.00021 -0.00002 0.00000 -0.00008 0.00004 -0.00017 0.00028 -0.00008 -0.00005 0.00021 -0.00006 0.00019 -0.00012 -0.00019 0.00007 0.00000 -0.00007 -0.00013 0.00010 0.00004 0.00014 -0.00018 0.00001 -0.00208 -0.00233 -0.00245 0.00012 -0.00022 -0.00008 -0.00079 -0.00091 -0.00090 0.00070 0.00105 0.00086 0.00092 0.00127 0.00107 0.00092 0.00127 0.00107 0.00073 0.00077 0.00074 0.00057 0.00061 0.00058 0.00077 0.00080 0.00077 0.00010 0.00092 -0.00012 0.00069 0.00003 0.00085 -0.00023 0.00012 0.00022 0.00009 0.00032 -0.00011 0.00016 0.00022 -0.00030 0.00001 0.00011 0.00004 -0.00005 -0.00002 -0.00008 -0.00061 -0.00026 0.00016 -0.00024 0.00025 0.00009 -0.00032 0.00039 -0.00017 0.00005 -0.00001 -0.00029 0.00057 -0.00007 -0.00027 0.00011 -0.00011 -0.00027 0.00000 0.00016 0.00011 -0.00008 -0.00040 0.00047 -0.00352 -0.00389 -0.00390 0.00054 -0.00018 0.00033 -0.00207 -0.00207 -0.00216 0.00257 0.00296 0.00293 0.00264 0.00303 0.00300 0.00278 0.00317 0.00313 0.00161 0.00167 0.00143 0.00129 0.00135 0.00112 0.00145 0.00151 0.00127 -0.00003 0.00027 -0.00048 -0.00018 -0.00054 -0.00025 2.77130 1.87715 2.75485 1.89038 2.76068 1.87649 2.37437 2.93813 2.89778 2.09852 2.88473 2.10474 2.09919 2.08485 2.10315 1.86895 1.86820 1.86671 1.91268 1.83921 1.91856 2.02568 1.86612 1.90084 1.86483 1.92113 1.92719 1.99713 1.88917 1.86449 1.91793 1.93182 1.84522 1.91616 1.94052 1.91133 2.10989 2.12284 2.04971 0.91343 3.10486 -1.13266 2.32375 0.14563 -1.90870 -0.91704 1.20227 -3.01268 -0.96869 1.16235 -3.04428 -3.04860 -0.91757 1.15899 1.11003 -3.04212 -0.96556 1.12451 -1.00415 -3.12192 -3.03915 1.11537 -1.00240 -0.93313 -3.06179 1.10362 -0.05206 3.13024 -2.15207 1.03023 2.04070 -1.06018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000030 0.006552 0.002035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.231444e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 5 14 6 15 7 16 8 6 7 9 8 10 11 12 13 1.4666 0.9933 1.4577 1.0003 1.4607 0.9931 1.2564 1.5547 1.5336 1.1105 1.5265 1.1138 1.1109 1.1033 1.113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 5 6 7 1 1 1 6 6 7 2 2 2 5 5 8 3 3 3 5 5 11 4 4 6 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 14 15 16 6 7 9 7 9 9 5 8 10 8 10 10 5 11 12 11 12 12 6 13 13 107.1178 107.0551 106.9452 109.6023 105.3646 109.92 116.0813 106.8988 108.9195 106.8439 110.073 110.4365 114.3948 108.2457 106.8429 109.8832 110.6915 105.7389 109.7878 111.1748 109.5051 120.8927 121.6526 117.4128 -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 = 0.0001 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 14 14 14 15 15 15 16 16 16 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 2 2 5 5 10 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 5 5 5 6 6 6 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 6 7 9 5 8 10 5 11 12 2 8 10 2 8 10 2 8 10 3 11 12 3 11 12 3 11 12 4 13 4 13 4 52.5373 178.118 -64.6732 133.1101 8.3547 -109.3794 -52.424 69.0034 -172.4901 -55.6491 66.4279 -174.5922 -174.8235 -52.7465 66.2333 63.4409 -174.4821 -55.5022 64.3377 -57.6293 -178.9551 -174.2043 63.8287 -57.4971 -53.5472 -175.5143 63.1599 -2.9813 179.3346 -123.2773 59.0386 116.9549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.04039999999999 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:1.3,5.1/rA:16OOOO1CCCC3HHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 2.780472 0.000000 2.768566 4.809082 0.000000 3.541614 2.679685 5.347307 0.000000 1.430064 2.411992 2.397976 3.495290 0.000000 2.408405 1.419773 3.778231 2.428275 1.530061 0.000000 2.408356 3.782243 1.424540 4.151310 1.525434 2.550957 0.000000 2.974918 2.384027 4.329224 1.227212 2.541526 1.515976 3.034103 0.000000 2.023599 2.663800 2.636920 4.398116 1.096475 2.166261 2.157681 3.482908 0.000000 3.355664 2.045112 4.120726 3.104729 2.162661 1.095688 2.825734 2.120918 2.498692 0.000000 2.703446 4.132754 2.025901 3.765329 2.189086 2.844348 1.093522 2.739342 3.083919 3.231574 0.000000 3.367010 4.140855 2.054768 4.627987 2.177776 2.838474 1.093628 3.416073 2.521990 2.674751 1.781602 0.000000 3.491591 3.382625 4.142426 2.018805 2.915809 2.228658 2.822090 1.102834 3.908061 2.519291 2.257601 3.061628 0.000000 0.972601 2.355093 3.652447 3.553418 1.955517 2.522949 3.247328 3.217397 2.265143 3.508861 3.590401 4.098906 3.972356 0.000000 3.700693 0.972479 5.628499 2.643349 3.246858 1.947824 4.484190 2.566604 3.513315 2.229996 4.746783 4.704425 3.561479 3.284842 0.000000 2.353667 4.826128 0.972533 5.248994 2.528945 3.953359 1.950969 4.389685 2.870277 4.521658 2.276310 2.850559 4.318603 3.247325 5.703803 0.000000 3.5887191 1.2370555 1.1246978 -9.97984 -9.97285 -9.95664 -1.00390 -0.97746 -0.96220 -0.94060 -0.73423 -0.65355 -0.58991 -0.54751 -0.49916 -0.48746 -0.47016 -0.45162 -0.42711 -0.39463 -0.38874 -0.38299 -0.35840 -0.32392 -0.30332 -0.28068 -0.25777 -0.24295 -0.22540 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-0.12302 -0.25342 -0.08783 0.04085 -0.14855 -0.07364 -0.00601 0.23971 0.13971 -0.39037 0.00841 -0.01731 -0.86950 -1.65782 -0.27423 -0.13906 -0.58222 -0.36319 0.40375 0.86859 0.48968 0.18777 0.46236 0.18944 0.42007 -0.00863 -0.28341 -0.04988 -0.17294 -0.03315 0.00774 0.00191 0.04281 -0.01682 -0.02341 -0.00368 -0.01339 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|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 1.13224 0.85959 0.93715 0.90478 1.25036 1.19342 1.03187 0.45092 0.40101 0.29633 1.13225 0.85956 0.93912 0.90393 1.04123 1.15563 1.27811 0.24345 0.40726 0.47466 1.13227 0.85956 0.94313 0.89193 1.08238 1.33701 1.04946 0.36548 0.51949 0.24715 1.13255 0.85914 0.98285 0.84572 1.03776 1.36246 0.96926 0.24020 0.43692 0.28876 1.17439 0.81406 0.74839 0.53274 0.89056 0.95244 0.73423 0.06407 0.18026 0.00253 1.17433 0.81406 0.74815 0.53609 0.87272 0.79294 0.93987 0.04635 0.03406 0.20194 1.17431 0.81423 0.74468 0.59608 0.76171 0.91652 0.94953 0.06868 0.12010 0.21406 1.17462 0.81395 0.80260 0.44079 0.80579 0.97018 0.71789 0.10694 0.15133 0.10844 0.51805 0.22798 0.51683 0.27243 0.52117 0.26986 0.51878 0.26192 0.51859 0.30674 0.48447 0.13218 0.49158 0.14118 0.48911 0.14615 0.9948 -0.2388 2.8287 3.0080 -59.5529 -46.7271 -44.2854 -2.6230 7.5909 1.8307 -9.3644 3.4614 5.9030 -2.6230 7.5909 1.8307 36.7214 1.4328 -0.2466 -1.2938 -16.8373 3.7201 -0.0046 -3.1914 -2.9741 2.0898 -985.0705 -262.6214 -156.2897 -20.3747 73.6467 10.2993 7.2624 -2.7781 1.5979 -195.0924 -148.4000 -64.8298 -5.6887 3.3566 -7.1913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.04039999999999 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:1.3,5.1/rA:16OOOO1CCCC3HHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 2.788637 0.000000 2.838283 4.866295 0.000000 3.695184 2.688387 5.583062 0.000000 1.466632 2.419755 2.451408 3.571960 0.000000 2.469402 1.457687 3.875383 2.424452 1.554674 0.000000 2.386384 3.834178 1.460723 4.269553 1.533596 2.620186 0.000000 3.077765 2.445891 4.497922 1.256379 2.589882 1.526476 3.112505 0.000000 2.119901 2.653141 2.643854 4.446704 1.110482 2.157284 2.165518 3.505986 0.000000 3.416971 2.121102 4.184592 3.092231 2.177552 1.113760 2.913065 2.134434 2.435286 0.000000 2.606096 4.167807 2.124722 3.893325 2.177024 2.911952 1.110871 2.828842 3.088232 3.358879 0.000000 3.369477 4.214074 2.055524 4.657149 2.188931 2.881983 1.103261 3.410521 2.537728 2.740456 1.808214 0.000000 3.556018 3.464601 4.306260 2.069976 2.954537 2.265662 2.895609 1.112980 3.925500 2.580645 2.367352 3.038376 0.000000 0.993281 2.320200 3.737716 3.641094 1.998796 2.560434 3.253098 3.281295 2.389863 3.558150 3.512365 4.134456 4.010415 0.000000 3.287189 1.000301 5.569788 2.086330 3.149662 1.995185 4.449887 2.330789 3.578157 2.691752 4.563773 4.863842 3.440262 2.769404 0.000000 2.382781 4.831329 0.993052 5.576589 2.544047 4.048112 1.991337 4.635820 2.796054 4.581081 2.421966 2.868848 4.583377 3.264773 5.484002 0.000000 3.6459198 1.1763586 1.0637815 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2010 LenP2D= 7498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.66D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -457.333279445042 -457.391653249396 -0.058373804354 -457.481256515696 -0.089603266300 -457.144183373289 0.337073142407 -457.487282417957 -0.343099044668 -457.522446161853 -0.035163743895 -457.522816043132 -0.000369881279 -457.522873241033 -0.000057197901 -457.522875430580 -0.000002189547 -457.522929356557 -0.000053925976 -457.522929377658 -0.000000021101 -457.522929433121 -0.000000055463 -457.522929456029 -0.000000022907 -457.522929463264 -0.000000007235 -457.522929463378 -0.000000000114 -457.522929463384 -0.000000000005 -457.522929463 16 4.561251495139e+02 -1.879469703468e+03 5.636263770161e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11813533. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.91402069e-01 -9.39396807e-02 1.11289068e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.011452901 0.015769229 -0.021991708 -0.006694038 -0.029887539 -0.010027923 -0.028184133 -0.003207445 0.012757559 0.030160392 -0.001738492 -0.018127645 0.007633328 -0.002045919 0.012598967 0.002813498 0.009067286 0.007999508 0.005679791 0.000426187 -0.007041749 -0.022123531 0.011683027 0.012267810 -0.002445675 -0.004073900 0.014118359 -0.007359723 0.007637532 0.013241107 0.013037471 0.008906273 -0.000702959 -0.002005563 -0.001300269 0.005364502 -0.006879298 0.008395838 0.003690051 0.010761209 -0.011261266 -0.006951221 0.016648502 -0.003194854 -0.000784572 0.000410670 -0.005175689 -0.016410086 0.030160392 0.012200740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -457.541551483826 -457.541573874590 -0.000022390765 -457.541573305746 0.000000568844 -457.541574223913 -0.000000918167 -457.541574246671 -0.000000022758 -457.541574266778 -0.000000020107 -457.541574267945 -0.000000001168 -457.541574267951 -0.000000000006 -457.541574267952 -0.000000000001 -457.541574268 9 4.555539235276e+02 -1.866228274662e+03 5.572879087959e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11812520. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 -18.809065 -18.787570 -18.779255 -18.764320 -10.022741 -9.989528 -9.978328 -9.961435 -1.005669 -0.964911 -0.945452 -0.927171 -0.732168 -0.656244 -0.590385 -0.543267 -0.497806 -0.477537 -0.461608 -0.461016 -0.425319 -0.390300 -0.382863 -0.380188 -0.362802 -0.320650 -0.309728 -0.290745 -0.260073 -0.249546 -0.239749 -0.226528 -0.112699 0.008243 0.051982 0.064700 0.074183 0.095599 0.107213 0.118793 0.124969 0.135456 0.157999 0.163663 0.173735 0.196725 0.212168 0.252441 0.277494 0.301022 0.312392 0.329717 0.344270 0.354627 0.368881 0.391111 0.417655 0.447665 0.463829 0.476935 0.588729 0.610250 0.626701 0.638304 0.680731 0.713051 0.733859 0.768462 0.794164 0.806003 0.831019 0.874178 0.895966 0.916515 0.925325 0.958036 0.971760 1.012851 1.040445 1.054277 1.083872 1.149404 1.197315 1.259294 1.556714 1.633434 1.672885 1.700078 22.348760 22.470954 22.558220 22.582771 41.440347 41.474798 41.496348 41.500447 29.117580 29.118367 29.118519 29.118831 15.955708 15.957815 15.959199 15.958875 2.559697 2.485359 2.598123 2.657649 1.723117 1.801871 1.615599 1.694060 1.366026 1.563655 1.566506 1.364018 1.990491 1.959975 1.503009 1.584808 1.803448 2.296218 2.184343 2.146015 2.325807 2.206037 2.218415 2.257822 2.048515 1.833820 1.709120 1.748727 1.443261 1.830543 1.390913 1.352544 1.715211 1.750020 1.707763 1.436411 1.493190 1.633329 1.916901 2.154892 1.573114 1.923180 1.690555 2.015270 1.928976 1.573243 2.240200 1.859025 1.906528 2.119857 1.880485 3.244204 2.576867 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0.02858 0.02558 -0.00359 0.04157 -0.01553 0.11516 -0.01991 -0.00516 -0.02614 -0.21402 -0.11999 -0.33756 -0.17986 -0.04255 0.16141 -0.24222 0.08308 0.13185 -0.17836 0.46683 0.00833 -0.02769 0.29274 0.08615 -0.51285 -0.51021 -0.16661 -0.71885 -0.16919 -0.38797 0.20385 0.16008 -0.00463 0.50259 -0.20403 -0.21551 0.01227 -0.00117 0.00482 0.00603 -0.00885 -0.01610 -0.01032 0.00710 0.00010 0.00012 -0.00028 0.00079 0.00037 0.00095 -0.00006 0.00068 -0.00420 0.00746 -0.00872 0.00048 -0.01617 -0.02585 -0.02350 0.04234 -0.01785 0.00614 -0.09111 0.04268 -0.07856 0.02541 0.00195 0.06549 -0.02910 -0.00797 -0.01986 0.10066 0.02494 0.00433 -0.01211 -0.00434 -0.00954 -0.23694 -0.65289 0.09206 -0.14459 -0.29307 -0.44706 1.20633 0.06062 0.49411 -0.36109 0.03690 0.15464 0.25429 -0.21928 -0.04429 -0.01210 0.02408 0.14501 0.04605 0.33945 0.00416 0.34057 0.45702 -0.11867 0.11855 0.37118 0.13515 -0.09618 -0.24339 0.07773 0.13415 0.06900 0.11128 -0.06831 0.44569 0.05842 -0.54487 0.19278 -1.53553 -0.79276 0.38768 -0.00975 -0.34008 0.54171 -0.30619 -0.60752 0.78212 -0.14085 0.57266 0.06659 0.28227 0.03101 -0.11215 0.17622 0.13437 -0.03831 0.00997 -0.01225 0.03469 -0.02145 -0.02553 -0.01544 0.00915 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|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 1.13233 0.85951 0.94130 0.92040 1.23272 1.19294 1.01771 0.44930 0.40536 0.31518 1.13234 0.85949 0.94326 0.91676 1.06303 1.09082 1.28810 0.29174 0.39713 0.48185 1.13236 0.85948 0.94814 0.90619 1.05491 1.28953 1.09085 0.36547 0.48695 0.29933 1.13259 0.85912 0.98182 0.86846 1.04483 1.34013 0.96668 0.23563 0.45014 0.32433 1.17447 0.81410 0.74769 0.54442 0.88083 0.93673 0.72435 0.06989 0.17559 0.00733 1.17441 0.81409 0.74601 0.55203 0.86143 0.77302 0.93678 0.03978 0.02628 0.22211 1.17438 0.81425 0.74254 0.60896 0.75015 0.90001 0.94696 0.06192 0.11385 0.21602 1.17468 0.81398 0.80435 0.46138 0.81561 0.96985 0.67675 0.07451 0.15239 0.11947 0.51173 0.24092 0.50607 0.27176 0.51308 0.28584 0.51438 0.27453 0.50949 0.28936 0.47506 0.15624 0.46784 0.16395 0.48001 0.15821 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C H H H H H H H H -0.466760 -0.464502 -0.433208 -0.203712 -0.075403 -0.145939 -0.329046 -0.062976 0.247346 0.222172 0.201084 0.211088 0.201155 0.368702 0.368211 0.361789 0.00000 3.07540702e-01 1.68669911e-01 4.95332920e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7817 0.4287 1.2590 1.5427 -61.4130 -47.5697 -45.3309 -0.1496 2.6625 4.3671 -9.9751 3.8682 6.1069 -0.1496 2.6625 4.3671 27.0612 8.7138 -9.1218 -2.8851 -17.8620 -11.8703 -1.7896 0.0983 -8.9526 5.8842 -1068.4016 -267.8906 -154.8920 -4.9598 33.4571 17.9373 7.6072 -21.4539 -1.3032 -209.3540 -164.2966 -67.3992 10.1503 -12.4432 1.1517 0 -457.5415743 4.644E-9 5.242E-5 -7.4162653,2.8759106,4.5403547,-0.1112348,1.9795188,3.2468165 C01 [X(C4H8O4)] 0.3075407 0.1686699 0.4953329 @ -0.000051757 0.000001870 -0.000041635 -0.000017226 -0.000103316 0.000005249 -0.000054729 -0.000026062 -0.000036780 0.000128971 -0.000001679 -0.000025359 0.000062005 -0.000045650 0.000074353 -0.000140321 0.000009945 -0.000063049 0.000128765 0.000001229 0.000000484 -0.000144516 0.000064942 0.000034532 -0.000052604 0.000020733 -0.000020558 0.000016548 -0.000006012 0.000027032 -0.000006101 -0.000002017 0.000001911 -0.000011855 0.000007018 0.000001945 0.000068455 -0.000007329 0.000008366 0.000035809 0.000019249 0.000022592 0.000037552 0.000023982 -0.000007058 0.000001004 0.000043096 0.000017975 112.04039999999999 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:1.3,5.1/rA:16OOOO1CCCC3HHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000094176 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 112.04039999999999 0 1 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:1.3,5.1/rA:16OOOO1CCCC3HHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29090.inp" -scrdir="/scratch/" chk=000094176-Freq.chk nprocshared=4 mem=3GB #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 000094176 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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| 0.000232 0.000072 0.042218 0.013359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.541656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 395.8448573425 96 224 96 32 32 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.04039999999999 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:1.3,5.1/rA:16OOOO1CCCC3HHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 2.788636 0.000000 2.838284 4.866295 0.000000 3.695184 2.688387 5.583063 0.000000 1.466632 2.419755 2.451408 3.571960 0.000000 2.469402 1.457687 3.875384 2.424453 1.554674 0.000000 2.386384 3.834178 1.460723 4.269553 1.533596 2.620186 0.000000 3.077765 2.445890 4.497922 1.256379 2.589882 1.526476 3.112505 0.000000 2.119901 2.653140 2.643854 4.446704 1.110482 2.157284 2.165518 3.505986 0.000000 3.416971 2.121102 4.184593 3.092231 2.177552 1.113759 2.913065 2.134433 2.435286 0.000000 2.606096 4.167808 2.124722 3.893325 2.177024 2.911952 1.110871 2.828842 3.088233 3.358879 0.000000 3.369478 4.214074 2.055524 4.657149 2.188931 2.881983 1.103261 3.410521 2.537728 2.740456 1.808214 0.000000 3.556019 3.464601 4.306261 2.069976 2.954538 2.265663 2.895610 1.112980 3.925501 2.580646 2.367352 3.038376 0.000000 0.993280 2.320199 3.737715 3.641094 1.998795 2.560434 3.253097 3.281295 2.389862 3.558149 3.512365 4.134456 4.010415 0.000000 3.287189 1.000301 5.569789 2.086331 3.149662 1.995185 4.449887 2.330790 3.578157 2.691751 4.563773 4.863842 3.440262 2.769404 0.000000 2.382781 4.831328 0.993052 5.576589 2.544047 4.048111 1.991336 4.635819 2.796054 4.581081 2.421966 2.868848 4.583377 3.264772 5.484002 0.000000 C4H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.04039999999999 AuxInfo=1/0/N:8,7,6,5,4,3,2,1/CRV:1.3,5.1/rA:16OOOO1CCCC3HHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;; 3.6459194 1.1763584 1.0637815 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= 2080 NPrTT= 10632 LenC2= 2010 LenP2D= 7498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.66D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -457.363699463019 -457.416689701788 -0.052990238769 -457.498714853574 -0.082025151786 -457.106529616745 0.392185236829 -457.498616981662 -0.392087364917 -457.541228508559 -0.042611526898 -457.541503760805 -0.000275252246 -457.541563241665 -0.000059480859 -457.541567816428 -0.000004574764 -457.541596696106 -0.000028879677 -457.541596660517 0.000000035589 -457.541596752666 -0.000000092150 -457.541596768662 -0.000000015996 -457.541596777187 -0.000000008524 -457.541596777473 -0.000000000287 -457.541596777477 -0.000000000004 -457.541596777482 -0.000000000005 -457.541596777 17 4.555538050550e+02 -1.866228041032e+03 5.572877818566e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11812680. IVT= 47542 IEndB= 47542 NGot= 402653184 MDV= 391764147 LenX= 391764147 LenY= 391754490 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11806565. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.02D-15 1.96D-09 XBig12= 9.22D+01 4.56D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.02D-15 1.96D-09 XBig12= 3.94D+01 2.03D+00. 48 vectors produced by pass 2 Test12= 4.02D-15 1.96D-09 XBig12= 4.90D-02 2.53D-02. 48 vectors produced by pass 3 Test12= 4.02D-15 1.96D-09 XBig12= 1.82D-05 5.02D-04. 27 vectors produced by pass 4 Test12= 4.02D-15 1.96D-09 XBig12= 1.36D-09 3.44D-06. 3 vectors produced by pass 5 Test12= 4.02D-15 1.96D-09 XBig12= 1.25D-13 4.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 222 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.399 0.398 53.301 4.778 1.814 47.961 115.119 1.123 83.906 17.030 3.103 83.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT259.700S 2017-06-21T11:20:16.000+02:00 -18.80906 -18.78758 -18.77927 -18.76432 -10.02274 -9.98953 -9.97833 -9.96143 -1.00567 -0.96492 -0.94546 -0.92717 -0.73216 -0.65625 -0.59039 -0.54327 -0.49781 -0.47754 -0.46161 -0.46102 -0.42532 -0.39030 -0.38286 -0.38019 -0.36280 -0.32065 -0.30973 -0.29075 -0.26008 -0.24955 -0.23976 -0.22653 -0.11269 0.00824 0.05198 0.06470 0.07418 0.09560 0.10721 0.11879 0.12496 0.13546 0.15800 0.16367 0.17372 0.19672 0.21215 0.25245 0.27749 0.30104 0.31238 0.32972 0.34427 0.35463 0.36886 0.39107 0.41761 0.44764 0.46380 0.47694 0.58872 0.61024 0.62670 0.63830 0.68073 0.71305 0.73385 0.76845 0.79416 0.80600 0.83102 0.87418 0.89596 0.91651 0.92532 0.95803 0.97176 1.01285 1.04044 1.05427 1.08387 1.14939 1.19731 1.25928 1.55671 1.63343 1.67289 1.70008 22.34876 22.47095 22.55822 22.58277 41.44035 41.47479 41.49634 41.50044 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C H H H H H H H H -0.466672 -0.464458 -0.433195 -0.203730 -0.075663 -0.146063 -0.328918 -0.062870 0.247398 0.222206 0.201060 0.211061 0.201125 0.368714 0.368223 0.361784 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O O C C C C -0.097959 -0.096235 -0.071411 -0.203730 0.171735 0.076143 0.083203 0.138255 0.00000 3.29366218e-01 -2.56647736e-01 -4.40495039e-01 6.93987420e+01 3.98352849e-01 5.33006483e+01 4.77775426e+00 1.81372232e+00 4.79607486e+01 -0.0012 -0.0012 -0.0009 9.8713 12.8871 15.2641 60.8071 87.4586 120.4193 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 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 60.5621 87.4228 120.4110 173.7048 257.1267 268.3161 307.6631 363.8984 441.7865 472.9359 481.2325 553.5751 641.9420 695.7339 797.2637 849.6386 938.8677 973.0995 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