Gaussian 09 GINC-KIMIK2064 CBGUSER 000106532 EM64L-G09RevD.01 31-Jul-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 180.11589999999995 0 1 AuxInfo=1/0/N:11,12,13,4,5,9,7,6,10,14,8,2,3,1/E:(1,2)/CRV:8.3,9.3,10.3,11.3,12.1,13.1/rA:30OO1O1CCC3CC3CC3CCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s6;s7;s2s5s8;s7;s7;s6;s1s3s9;s4;s4;s5;s5;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28424.inp" -scrdir="/scratch/" chk=000106532.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 000106532 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 7 8 9 9 9 11 11 11 12 12 12 13 13 13 8 14 10 14 5 6 15 16 10 17 18 8 13 9 11 12 19 10 14 20 21 22 23 24 25 26 27 28 29 30 1.3812 1.3739 1.2213 1.2241 1.5266 1.5027 1.0954 1.0954 1.5006 1.0936 1.0936 1.3391 1.4891 1.5367 1.531 1.5299 1.0966 1.4695 1.516 1.097 1.0971 1.0948 1.0956 1.095 1.0956 1.0951 1.0947 1.0945 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 8 5 5 5 6 6 15 4 4 4 10 10 17 4 4 8 9 9 9 11 11 12 1 1 6 7 7 7 14 14 20 2 2 5 7 7 7 22 22 23 7 7 7 25 25 26 6 6 6 28 28 29 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 6 15 16 15 16 16 10 17 18 17 18 18 8 13 13 11 12 19 12 19 19 6 10 10 14 20 21 20 21 21 5 8 8 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 9 9 114.0467 105.228 110.7146 110.7117 110.9993 110.9965 108.2044 102.9932 111.4874 111.4959 110.1061 110.1158 110.4199 113.5648 119.8186 126.6165 111.4385 110.0304 108.1566 109.7588 108.6923 108.6984 128.6742 124.3509 106.975 113.1619 110.8724 110.2274 109.3726 107.2496 105.6223 125.0415 123.7195 111.239 112.261 110.2414 110.8114 107.3726 108.3244 107.6556 110.1642 111.0181 112.3125 107.517 107.2442 108.3934 110.3182 110.3028 111.9099 108.4901 107.8621 107.8439 126.8955 108.4081 124.6624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 14 14 8 8 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 4 4 17 17 18 18 4 4 13 13 4 4 4 8 8 8 11 11 11 12 12 12 19 19 19 9 9 9 12 12 12 19 19 19 9 9 9 11 11 11 19 19 19 1 1 6 6 7 7 20 20 21 21 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 14 14 6 10 3 9 10 17 18 10 17 18 10 17 18 8 13 8 13 8 13 2 8 2 8 2 8 1 10 1 10 28 29 30 28 29 30 14 20 21 14 20 21 14 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 5 2 5 1 3 1 3 1 3 -119.9988 60.0167 0.0047 177.9524 -0.0331 -118.0659 118.015 -120.0336 121.9336 -1.9855 119.9625 1.9297 -121.9894 -0.0025 -179.935 119.8094 -60.1231 -119.8094 60.2581 179.994 0.0575 -61.0076 119.056 60.9813 -118.9552 -179.9484 0.0383 -0.0213 179.9653 59.8862 -59.9534 179.9832 -120.0367 120.1237 0.0602 58.2285 -178.4552 -61.862 -63.7587 59.5576 176.1507 177.643 -59.0407 57.5524 -66.6805 173.6623 54.5856 55.4636 -64.1936 176.7297 174.2236 54.5664 -64.5103 -172.9084 -53.9227 67.6155 64.1127 -176.9016 -55.3633 -54.6435 64.3421 -174.1196 -0.0114 179.9261 -179.9987 -0.0613 94.1376 -87.8578 -30.0017 148.0028 -144.086 33.9186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6335 LenP2D= 21188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.08D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00283 0.00336 0.00370 0.00465 0.00905 0.01155 0.01355 0.01587 0.02008 0.02708 0.03384 0.03848 0.04084 0.04285 0.04364 0.04728 0.04963 0.05042 0.05446 0.05458 0.05534 0.05606 0.05662 0.05858 0.06349 0.07220 0.07395 0.08569 0.08606 0.08713 0.09160 0.11128 0.12838 0.15718 0.15976 0.16001 0.16002 0.16006 0.16015 0.16027 0.16220 0.16336 0.17121 0.17381 0.19930 0.22131 0.22934 0.23398 0.24894 0.25045 0.25124 0.25711 0.28135 0.29152 0.29338 0.29415 0.30152 0.30879 0.32169 0.32286 0.33587 0.33957 0.34063 0.34125 0.34158 0.34177 0.34197 0.34231 0.34244 0.34261 0.34276 0.34285 0.34319 0.34365 0.34379 0.34479 0.34741 0.36090 0.40972 0.50272 0.55219 0.88918 0.94148 RFO step: Lambda=-9.69403412D-08. 1 2 3 0.00199318 0.00000202 0.00000000 0.00000136 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.66550 2.72203 2.38011 2.34949 2.93831 2.88003 2.09285 2.09187 2.90457 2.08795 2.08573 2.58534 2.83292 2.96772 2.92184 2.92231 2.09821 2.80676 2.85442 2.08521 2.08852 2.08680 2.08920 2.08984 2.08985 2.09016 2.08845 2.09269 2.09291 2.08228 2.04116 1.83968 1.95333 1.96119 1.92863 1.92708 1.85542 1.83977 1.95918 1.97814 1.90009 1.91732 1.86856 1.92414 2.14442 2.21462 1.95384 1.95695 1.82489 1.94228 1.88857 1.89128 2.18856 2.13092 1.95998 1.97268 1.90540 1.89409 1.90616 1.87667 1.90790 2.21459 2.21090 1.85754 1.93800 1.92171 1.94805 1.88407 1.88241 1.88751 1.92071 1.94624 1.93870 1.88530 1.88375 1.88712 1.93534 1.93059 1.94614 1.85944 1.89460 1.89504 2.12458 1.92512 2.23344 -2.10486 1.13660 0.23295 -2.91724 0.07160 -1.99440 2.16904 -2.02565 2.19153 0.07179 2.17135 0.10534 -2.01440 -0.03813 3.10727 2.07531 -1.06247 -2.16017 0.98524 3.04380 -0.07964 -1.13419 2.02556 0.90677 -2.21666 -3.06385 -0.01368 0.07374 3.12391 1.01005 -1.04898 3.12348 -2.12707 2.09708 -0.01364 1.08202 -3.07604 -0.99797 -1.11525 1.00987 3.08794 3.12259 -1.03547 1.04261 -1.15711 3.04041 0.94394 1.04816 -1.03750 -3.13397 3.12422 1.03856 -1.05791 -3.01522 -0.92338 1.18290 1.06440 -3.12694 -1.02066 -1.01004 1.08180 -3.09510 -0.00937 3.11411 -3.06301 0.06047 1.71761 -1.43326 -0.40709 2.72523 -2.47555 0.65677 0.00011 -0.00009 -0.00003 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 0.00007 0.00000 0.00000 -0.00002 -0.00004 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00008 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 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0.00116 0.00088 -0.00037 -0.00003 0.00097 0.00144 0.00145 0.00122 0.00170 0.00171 0.00119 0.00166 0.00168 -0.00087 -0.00078 -0.00096 -0.00087 -0.00109 -0.00100 -0.00043 -0.00075 -0.00080 -0.00113 -0.00095 -0.00127 0.00017 0.00041 0.00008 0.00031 -0.00038 -0.00031 -0.00032 -0.00027 -0.00021 -0.00022 -0.00032 -0.00029 -0.00035 -0.00019 -0.00016 -0.00023 -0.00023 -0.00020 -0.00026 -0.00055 -0.00046 -0.00056 -0.00057 -0.00048 -0.00058 -0.00061 -0.00052 -0.00062 -0.00015 -0.00013 -0.00008 -0.00007 -0.00005 0.00000 -0.00009 -0.00007 -0.00002 0.00017 0.00050 -0.00008 0.00024 -0.00148 -0.00112 -0.00134 -0.00098 -0.00155 -0.00119 0.00009 -0.00015 -0.00004 -0.00007 0.00005 -0.00001 0.00002 -0.00003 -0.00006 -0.00002 -0.00002 -0.00006 0.00001 0.00018 -0.00002 0.00004 -0.00004 0.00009 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 -0.00012 -0.00002 -0.00007 0.00009 -0.00006 0.00004 0.00002 0.00000 -0.00004 -0.00008 -0.00005 0.00004 0.00013 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-0.00129 -0.00106 -0.00116 -0.00116 -0.00093 -0.00103 -0.00130 -0.00107 -0.00117 -0.00044 -0.00031 -0.00038 -0.00039 -0.00027 -0.00034 -0.00032 -0.00019 -0.00026 0.00007 0.00005 0.00021 0.00022 0.00019 0.00036 0.00013 0.00010 0.00027 0.00030 0.00055 0.00011 0.00036 -0.00206 -0.00182 -0.00207 -0.00184 -0.00224 -0.00201 2.66588 2.72145 2.38008 2.34960 2.93813 2.88010 2.09287 2.09182 2.90450 2.08798 2.08567 2.58524 2.83284 2.96798 2.92184 2.92231 2.09815 2.80655 2.85430 2.08522 2.08842 2.08679 2.08918 2.08980 2.08985 2.09012 2.08839 2.09267 2.09290 2.08226 2.04084 1.83970 1.95327 1.96140 1.92832 1.92723 1.85540 1.83971 1.95898 1.97840 1.89974 1.91764 1.86858 1.92400 2.14458 2.21459 1.95369 1.95715 1.82481 1.94216 1.88867 1.89135 2.18881 2.13061 1.96006 1.97267 1.90527 1.89397 1.90642 1.87664 1.90794 2.21462 2.21089 1.85753 1.93789 1.92174 1.94813 1.88401 1.88247 1.88752 1.92067 1.94634 1.93865 1.88525 1.88369 1.88722 1.93547 1.93058 1.94610 1.85941 1.89458 1.89500 2.12479 1.92527 2.23309 -2.10335 1.13790 0.23287 -2.91710 0.07294 -1.99250 2.17087 -2.02393 2.19381 0.07400 2.17299 0.10755 -2.01226 -0.03932 3.10628 2.07391 -1.06369 -2.16169 0.98390 3.04299 -0.08069 -1.13545 2.02405 0.90551 -2.21817 -3.06349 -0.01315 0.07390 3.12424 1.00923 -1.04983 3.12271 -2.12766 2.09646 -0.01419 1.08073 -3.07710 -0.99914 -1.11641 1.00894 3.08691 3.12130 -1.03653 1.04144 -1.15755 3.04010 0.94356 1.04776 -1.03777 -3.13431 3.12390 1.03836 -1.05818 -3.01515 -0.92334 1.18311 1.06462 -3.12675 -1.02030 -1.00991 1.08190 -3.09483 -0.00907 3.11466 -3.06290 0.06083 1.71555 -1.43508 -0.40916 2.72339 -2.47779 0.65476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000018 0.007840 0.001993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.008606e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 7 8 9 9 9 11 11 11 12 12 12 13 13 13 8 14 10 14 5 6 15 16 10 17 18 8 13 9 11 12 19 10 14 20 21 22 23 24 25 26 27 28 29 30 1.4105 1.4404 1.2595 1.2433 1.5549 1.524 1.1075 1.107 1.537 1.1049 1.1037 1.3681 1.4991 1.5704 1.5462 1.5464 1.1103 1.4853 1.5105 1.1034 1.1052 1.1043 1.1056 1.1059 1.1059 1.1061 1.1052 1.1074 1.1075 1.1019 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 8 5 5 5 6 6 15 4 4 4 10 10 17 4 4 8 9 9 9 11 11 12 1 1 6 7 7 7 14 14 20 2 2 5 7 7 7 22 22 23 7 7 7 25 25 26 6 6 6 28 28 29 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 6 15 16 15 16 16 10 17 18 17 18 18 8 13 13 11 12 19 12 19 19 6 10 10 14 20 21 20 21 21 5 8 8 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 9 9 116.9499 105.4058 111.9176 112.368 110.5021 110.4136 106.3078 105.4111 112.2529 113.3391 108.867 109.8543 107.0607 110.2452 122.866 126.8884 111.947 112.1249 104.5585 111.2843 108.2072 108.3621 125.3953 122.0929 112.2985 113.0262 109.1715 108.5235 109.2151 107.5252 109.3145 126.8868 126.675 106.4292 111.039 110.1059 111.6152 107.9492 107.8543 108.1466 110.0486 111.5115 111.0791 108.0195 107.9309 108.1237 110.887 110.6146 111.5054 106.5383 108.5523 108.578 121.7296 110.3014 127.9668 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 14 14 8 8 6 6 6 15 15 15 16 16 16 5 5 15 15 16 16 4 4 17 17 18 18 4 4 13 13 4 4 4 8 8 8 11 11 11 12 12 12 19 19 19 9 9 9 12 12 12 19 19 19 9 9 9 11 11 11 19 19 19 1 1 6 6 7 7 20 20 21 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 8 8 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 14 6 10 3 9 10 17 18 10 17 18 10 17 18 8 13 8 13 8 13 2 8 2 8 2 8 1 10 1 10 28 29 30 28 29 30 14 20 21 14 20 21 14 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 5 2 5 1 3 1 3 1 -120.5994 65.1224 13.3469 -167.1455 4.1025 -114.2709 124.2767 -116.0611 125.5655 4.1131 124.4091 6.0357 -115.4167 -2.1849 178.0334 118.9064 -60.8752 -123.7685 56.4499 174.3966 -4.5628 -64.9845 116.056 51.954 -127.0055 -175.5459 -0.7838 4.2248 178.9869 57.8717 -60.1021 178.9621 -121.8722 120.1541 -0.7817 61.9949 -176.2443 -57.1796 -63.8993 57.8614 176.9261 178.9115 -59.3278 59.7369 -66.2977 174.2027 54.0838 60.0551 -59.4446 -179.5635 179.0045 59.5049 -60.614 -172.7596 -52.906 67.7752 60.9857 -179.1608 -58.4796 -57.8711 61.9825 -177.3363 -0.537 178.4253 -175.4976 3.4648 98.4115 -82.1197 -23.3247 156.1441 -141.8388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:11,12,13,4,5,9,7,6,10,14,8,2,3,1/E:(1,2)/CRV:8.3,9.3,10.3,11.3,12.1,13.1/rA:30OO1O1CCC3CC3CC3CCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s6;s7;s2s5s8;s7;s7;s6;s1s3s9;s4;s4;s5;s5;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.929505 0.000000 2.324949 2.900645 0.000000 3.726457 3.558735 4.534519 0.000000 3.774140 2.418263 4.168225 1.526550 0.000000 2.451984 3.423168 3.700505 1.502658 2.406941 0.000000 3.238153 4.532875 3.291946 6.827725 6.460283 5.673263 0.000000 1.381190 2.375669 2.686490 2.379058 2.451291 1.339058 4.463233 0.000000 2.345517 4.353466 2.430579 5.935203 5.834930 4.663585 1.536661 3.622280 0.000000 2.521442 1.221345 2.964944 2.368996 1.500576 2.258655 4.970987 1.469509 4.445973 0.000000 4.002494 4.344507 3.212982 7.177011 6.531847 6.246414 1.530962 4.957166 2.534740 5.068246 0.000000 3.122016 4.199774 3.956499 6.524280 6.110777 5.439666 1.529900 4.228662 2.512449 4.650021 2.503611 0.000000 3.092565 4.832702 4.541090 2.588605 3.825717 1.489133 6.215970 2.527707 5.020241 3.717483 7.032022 6.059268 0.000000 1.373900 3.080771 1.224103 4.550240 4.376343 3.419769 2.548004 2.311228 1.516036 3.032945 3.021849 3.049046 4.078139 0.000000 4.398346 4.260949 5.519330 1.095385 2.170979 2.153497 7.533075 3.115718 6.703702 3.123457 7.978037 7.051538 2.888854 5.399284 0.000000 4.398713 4.260474 4.828868 1.095399 2.170954 2.153473 7.460603 3.115700 6.438610 3.122927 7.739886 7.334039 2.889751 5.029808 1.774675 0.000000 4.434097 2.775584 4.267870 2.179266 1.093560 3.149076 6.916560 3.177951 6.267157 2.139112 6.788410 6.746099 4.502861 4.759745 2.923233 2.314789 0.000000 4.433031 2.775590 5.043781 2.179381 1.093572 3.148797 6.994777 3.177378 6.541663 2.139243 7.061123 6.433177 4.502062 5.152449 2.315005 2.923606 1.796179 0.000000 4.133905 5.627823 4.223819 7.809746 7.521921 6.579533 1.096637 5.433614 2.148064 6.040151 2.150020 2.149169 6.963087 3.472049 8.492668 8.427182 7.989679 8.058713 0.000000 2.405675 4.948742 3.238574 6.015243 6.150988 4.608181 2.183087 3.757147 1.096980 4.841215 3.491002 2.762900 4.671551 2.145936 6.670978 6.549094 6.708180 6.827913 2.487358 0.000000 3.191615 5.056792 2.607681 6.526412 6.464656 5.281565 2.175053 4.344547 1.097140 5.143983 2.799153 3.468754 5.541134 2.118617 7.376745 6.878655 6.757447 7.269039 2.468167 1.747940 0.000000 3.683699 3.387027 2.724706 6.450808 5.653537 5.692635 2.193701 4.380752 2.865640 4.231918 1.094799 2.740701 6.662914 2.768971 7.264216 7.016272 5.852778 6.150510 3.078460 3.865704 3.259775 0.000000 4.906700 5.000470 4.267089 8.050505 7.309119 7.164469 2.169062 5.847562 3.483437 5.850077 1.095606 2.780740 7.983394 4.054568 8.798633 8.671543 7.582069 7.727999 2.451909 4.324316 3.766330 1.764999 0.000000 4.504743 4.950046 3.248291 7.596979 7.008647 6.659665 2.175796 5.441742 2.748708 5.602149 1.094997 3.464595 7.371559 3.301582 8.482246 8.028539 7.139650 7.651426 2.524113 3.759976 2.564780 1.775219 1.768357 0.000000 4.187839 4.869104 4.873603 7.449170 6.918876 6.442518 2.167124 5.217184 3.465913 5.475660 2.778655 1.095573 7.104151 4.074996 7.931464 8.295616 7.541990 7.133630 2.450297 3.735576 4.307112 3.111502 2.606796 3.790976 0.000000 3.083052 4.731567 4.447196 6.506537 6.322454 5.304344 2.177529 4.255098 2.718226 4.939800 3.466568 1.095098 5.694878 3.349003 6.926582 7.345758 7.072692 6.630010 2.525189 2.513047 3.721430 3.747930 3.793514 4.318217 1.766847 0.000000 2.694920 3.198523 3.577982 5.711668 5.158756 4.788338 2.193332 3.530384 2.847175 3.718127 2.740376 1.094717 5.620580 2.800491 6.225968 6.564091 5.804334 5.413329 3.078020 3.219924 3.855170 2.521182 3.112548 3.746016 1.763452 1.776006 0.000000 3.835629 5.425179 5.520583 2.873306 4.207981 2.132441 6.944928 3.229635 5.853391 4.289968 7.836304 6.592542 1.094493 4.978304 2.743483 3.268893 4.995489 4.664401 7.668761 5.406381 6.462439 7.460551 8.730088 8.265381 7.584348 6.117235 6.132596 0.000000 3.836230 5.425673 4.830061 2.873567 4.208688 2.132295 6.866537 3.229951 5.547658 4.290312 7.594061 6.894582 1.094554 4.574853 3.268016 2.744742 4.666067 4.995557 7.596364 5.254983 5.886991 7.219833 8.602512 7.799142 7.965242 6.588772 6.476472 1.776463 0.000000 2.729120 5.068872 4.347073 3.517736 4.553624 2.152318 5.574567 2.696957 4.328251 4.103414 6.552464 5.496089 1.094703 3.670135 3.875984 3.876696 5.246592 5.245697 6.206557 3.813501 4.833142 6.344876 7.497938 6.870148 6.554500 5.029998 5.240235 1.769547 1.769391 0.000000 1.2908407 0.4248153 0.3749657 -9.96235 -9.93979 -9.91673 -9.90579 -9.90578 -9.90132 -9.89872 -9.86615 -9.86355 -1.04721 -0.96416 -0.95702 -0.80644 -0.74093 -0.70345 -0.68108 -0.64153 -0.60548 -0.60480 -0.57971 -0.52494 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3.297945 6.166205 6.163460 4.799005 2.195920 3.850541 1.103447 4.781151 3.525561 2.806489 4.953450 2.143896 6.761385 6.834696 6.745589 6.810775 2.447657 0.000000 3.265686 5.150962 2.690319 6.757664 6.627751 5.481344 2.188740 4.495007 1.105198 5.256070 2.788002 3.523985 5.713594 2.123310 7.561074 7.227199 6.940004 7.421002 2.441492 1.801606 0.000000 3.894362 3.439174 2.725557 6.486756 5.630816 5.788103 2.199098 4.482040 2.894092 4.236039 1.104287 2.815268 6.746476 2.836532 7.350717 7.032379 5.693278 6.197558 3.096865 3.895897 3.221723 0.000000 5.110222 4.800170 4.326502 8.048103 7.178238 7.268951 2.188176 5.923081 3.539018 5.722545 1.105555 2.796617 8.141715 4.132035 8.821981 8.687415 7.334657 7.614132 2.499218 4.358372 3.775113 1.787224 0.000000 4.709725 5.101520 3.388154 7.774925 7.139366 6.845132 2.207580 5.616968 2.806422 5.724762 1.105896 3.524332 7.518228 3.405770 8.663118 8.250530 7.212950 7.804899 2.529327 3.805210 2.557180 1.786423 1.790762 0.000000 4.407509 4.236725 4.905496 7.348124 6.570199 6.551946 2.187924 5.241657 3.539745 5.100434 2.808411 1.105903 7.404303 4.155966 7.846788 8.234101 7.083955 6.756571 2.490460 3.784756 4.351995 3.178500 2.597621 3.822039 0.000000 3.258516 4.117900 4.494345 6.447423 6.013924 5.441135 2.206628 4.274786 2.799792 4.569764 3.523594 1.106068 6.058337 3.423024 6.847301 7.372727 6.720339 6.275004 2.539449 2.568578 3.802244 3.830005 3.818605 4.385103 1.789743 0.000000 2.910042 2.547672 3.578833 5.579658 4.805340 4.850603 2.200485 3.520921 2.910856 3.318241 2.803818 1.105158 5.838968 2.877988 6.129260 6.453358 5.341766 5.073531 3.099325 3.259259 3.904002 2.613944 3.141120 3.827578 1.788003 1.790322 0.000000 3.842033 5.581328 5.465008 2.950299 4.312721 2.158115 7.154881 3.291715 6.005701 4.424481 8.033936 6.913948 1.107406 5.039597 2.838325 3.300275 5.090260 4.862129 7.875167 5.628464 6.601542 7.623108 8.946087 8.443766 7.944592 6.499857 6.419700 0.000000 3.862509 5.604956 4.722668 2.961023 4.293556 2.154781 7.094442 3.279782 5.793988 4.425944 7.727516 7.181851 1.107522 4.651311 3.373195 2.816271 4.734757 5.141397 7.866437 5.660282 6.154574 7.243706 8.736936 7.946654 8.257203 6.989781 6.663753 1.775162 0.000000 2.697091 5.165333 4.161432 3.573166 4.597100 2.161628 5.807305 2.725186 4.481467 4.172644 6.706621 5.874447 1.101893 3.646700 3.944543 3.933077 5.268883 5.371959 6.454760 4.115593 4.941387 6.426963 7.688962 6.980413 6.966168 5.522746 5.551579 1.793602 1.793985 0.000000 1.2279066 0.4200775 0.3669888 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6317 LenP2D= 21101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.20D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -653.188285649386 -653.105095927028 0.083189722358 -653.426146649537 -0.321050722509 -653.458118895871 -0.031972246333 -653.576864387557 -0.118745491687 -653.582462414699 -0.005598027142 -653.583281215382 -0.000818800683 -653.583465948532 -0.000184733149 -653.583495884082 -0.000029935550 -653.583464835679 0.000031048403 -653.583464963038 -0.000000127359 -653.583465212091 -0.000000249053 -653.583465391152 -0.000000179061 -653.583465429851 -0.000000038699 -653.583465431713 -0.000000001862 -653.583465431740 -0.000000000027 -653.583465431779 -0.000000000039 -653.583465431789 -0.000000000010 -653.583465432 18 6.514254597310e+02 -3.396918301787e+03 1.156533465813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19065741e+00 -1.40690339e+00 3.87759905e-01 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019261182 -0.007928744 0.015770498 -0.042655363 0.045609216 0.007473567 0.016347767 0.016215876 -0.022186545 0.005612987 0.001650169 0.000941342 0.007385491 -0.007183394 -0.001087766 0.017205046 -0.035757269 0.000110452 0.006495531 0.009491258 0.003691647 0.023201293 0.020652218 0.001498051 0.000806376 -0.008979521 -0.008347923 -0.000717008 -0.007393479 0.000127535 -0.006080436 0.000826157 -0.002577325 -0.005084789 -0.001072896 0.007605555 -0.006319385 -0.002157706 0.000095465 -0.050789122 -0.021238819 -0.003160994 0.006456782 -0.004677592 0.003060772 0.005136317 -0.005172219 -0.004070788 0.000017790 0.007279894 -0.001969268 0.000586804 0.007499729 0.001838312 -0.005138414 -0.005808413 -0.000719700 0.001310251 -0.002427480 0.006575663 -0.002942458 0.002633943 -0.006319270 0.005692473 0.002127883 -0.000725585 -0.005154447 0.003314454 0.003345574 -0.001334188 0.000474664 -0.007269441 -0.004915237 0.003485953 0.004057604 0.002929164 -0.005232956 0.004275554 0.005253762 0.002977451 -0.001580424 0.006466306 -0.003283407 0.004205823 0.005762377 -0.003316587 -0.005212140 -0.004796856 -0.002608385 0.000553755 0.050789122 0.011924032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -653.604763516769 -653.604778455400 -0.000014938631 -653.604776762279 0.000001693121 -653.604778620768 -0.000001858489 -653.604778660818 -0.000000040050 -653.604778661775 -0.000000000957 -653.604778662230 -0.000000000455 -653.604778662260 -0.000000000030 -653.604778662254 0.000000000007 -653.604778662 9 6.504147307797e+02 -3.365714548344e+03 1.141649368776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813354 -18.765072 -18.753406 -10.031641 -9.988676 -9.966880 -9.946043 -9.924290 -9.914226 -9.911873 -9.909648 -9.908254 -9.869636 -9.866643 -1.013922 -0.950102 -0.938958 -0.793222 -0.733733 -0.696348 -0.671221 -0.638456 -0.608157 -0.600969 -0.562413 -0.523345 -0.502789 -0.444743 -0.442581 -0.433682 -0.418558 -0.415002 -0.400571 -0.390448 -0.385882 -0.377055 -0.374248 -0.360876 -0.354562 -0.346972 -0.345673 -0.336858 -0.324167 -0.322349 -0.314205 -0.309055 -0.284692 -0.282000 -0.278555 -0.274607 -0.237071 -0.221982 -0.201547 -0.087642 -0.052650 0.014209 0.056452 0.077961 0.086625 0.099471 0.110976 0.116178 0.123454 0.125603 0.136110 0.137899 0.146316 0.152517 0.154809 0.159995 0.161589 0.163678 0.169172 0.174757 0.190316 0.194074 0.200414 0.207085 0.215949 0.218101 0.227906 0.231183 0.235450 0.241825 0.248100 0.267104 0.272762 0.281275 0.287094 0.294539 0.301915 0.312416 0.328932 0.339636 0.341575 0.350939 0.354015 0.366422 0.385982 0.393334 0.395097 0.421140 0.426038 0.429272 0.438372 0.445583 0.452721 0.460346 0.473555 0.478685 0.490624 0.497321 0.510320 0.530946 0.552303 0.578590 0.584861 0.601422 0.652732 0.698080 0.704954 0.729714 0.770703 0.810731 0.818995 0.838330 0.863963 0.874916 0.879436 0.901518 0.931793 0.943564 0.957627 0.969410 0.983617 1.010124 1.020232 1.026510 1.046412 1.074031 1.086782 1.089809 1.108582 1.123647 1.140667 1.153280 1.159282 1.176545 1.184388 1.245315 1.270252 1.306354 1.325191 1.409460 1.427440 1.696583 1.721356 1.768994 22.329149 22.394408 22.531676 22.540873 22.567513 22.611981 22.640186 22.654345 22.655054 22.669579 22.718901 41.537430 41.541424 41.569450 29.115105 29.116391 29.116904 15.957413 15.955798 15.954147 15.955513 15.957216 15.955943 15.955720 15.955835 15.960627 15.956957 15.956705 2.493435 2.666236 2.816895 1.528504 1.395919 1.462970 1.616892 1.543337 1.536111 1.345654 1.744059 1.512013 1.420979 1.611859 1.029615 1.323335 1.696566 1.421752 1.525089 1.250769 1.039490 1.443349 1.231367 1.298873 1.416839 1.490276 1.953732 1.639776 1.361435 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13237 0.85928 0.94963 0.89763 1.01879 1.21948 1.18959 0.20349 0.42372 0.38450 1.13254 0.85913 0.97655 0.86795 1.16771 1.21815 0.98046 0.30841 0.35281 0.35107 1.13254 0.85912 0.97867 0.85505 1.28199 1.02878 1.06453 0.40947 0.31931 0.26812 1.17425 0.81425 0.72390 0.65047 0.89803 0.85002 0.93039 0.14950 0.06923 0.24315 1.17424 0.81420 0.72490 0.64445 0.85703 0.89195 0.93621 0.09868 0.12086 0.24598 1.17449 0.81392 0.76190 0.41363 0.91213 0.91050 0.71308 -0.07507 -0.10857 0.18217 1.17439 0.81419 0.72790 0.55349 0.87102 0.85750 0.85903 0.11614 0.04648 0.02522 1.17440 0.81390 0.76513 0.34208 0.81236 0.88833 0.85113 -0.06275 0.11273 0.20999 1.17426 0.81415 0.72707 0.66366 0.85070 0.89925 0.93288 0.09611 0.16200 0.19420 1.17465 0.81383 0.79512 0.31858 0.89060 0.88613 0.68479 0.05013 0.11721 0.16798 1.17425 0.81434 0.72437 0.69568 0.92578 0.88543 0.89586 0.23635 0.16932 0.17338 1.17424 0.81432 0.72290 0.70439 0.92589 0.91570 0.86808 0.21405 0.20981 0.15245 1.17417 0.81434 0.72369 0.73040 0.94561 0.87513 0.92359 0.25785 0.14645 0.20833 1.17475 0.81384 0.81239 0.27799 0.85794 0.75867 0.78459 0.07978 0.11415 0.08754 0.50903 0.25369 0.50917 0.25223 0.50593 0.23688 0.50732 0.23885 0.51704 0.28093 0.51011 0.25215 0.50855 0.26742 0.50848 0.24155 0.51089 0.28194 0.51130 0.28171 0.51087 0.28448 0.51137 0.28363 0.50631 0.22486 0.50468 0.26091 0.50441 0.25711 0.50690 0.23481 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.278477 -0.214786 -0.197583 -0.503188 -0.508500 0.301811 -0.045381 0.092703 -0.514288 0.100983 -0.694761 -0.701831 -0.799545 0.238359 0.237276 0.238596 0.257187 0.253830 0.202030 0.237742 0.224031 0.249971 0.207171 0.206986 0.204654 0.205001 0.268830 0.234414 0.238479 0.258285 0.00000 1.18943803e+00 -1.20078012e+00 2.60600907e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0232 -3.0521 0.6624 4.3467 -63.9105 -84.1961 -88.9550 1.9913 -0.5824 0.3543 15.1100 -5.1756 -9.9345 1.9913 -0.5824 0.3543 43.5507 0.6046 -2.8321 15.0725 0.3021 -2.2611 13.6604 4.3975 -10.4150 -1.8129 -2941.8757 -853.2207 -455.9956 54.4669 3.7720 57.5390 -65.9695 -1.6870 -52.0758 -609.5367 -569.3186 -206.9316 -4.1365 -1.2748 25.3050 0 -653.6047787 5.677E-9 3.494E-5 11.2339247,-3.8479005,-7.3860243,1.4804496,-0.432989,0.2634064 C01 [X(C11H16O3)] 1.189438 -1.2007801 0.2606009 @ -0.000191709 -0.000038710 -0.000002080 0.000025788 -0.000020869 -0.000002081 -0.000029743 -0.000014187 -0.000005772 -0.000018645 0.000052183 -0.000006678 0.000002356 -0.000014581 0.000023891 -0.000014241 0.000005153 -0.000011644 -0.000061219 0.000040899 0.000062153 0.000139894 0.000051587 -0.000027497 0.000082515 -0.000044493 -0.000087320 -0.000011338 -0.000021604 -0.000002944 0.000015494 -0.000009761 -0.000016956 0.000017722 -0.000012480 -0.000000120 0.000002485 0.000015842 0.000001846 0.000090281 0.000006337 0.000051568 -0.000007184 -0.000009339 0.000006105 0.000000517 -0.000003980 0.000017031 -0.000010267 -0.000006311 0.000005131 0.000001934 -0.000008807 -0.000004623 0.000019845 0.000000365 -0.000015545 -0.000015344 -0.000001446 -0.000004049 0.000000224 0.000018789 0.000016156 -0.000004301 0.000000042 0.000012397 0.000005037 0.000004016 -0.000003550 -0.000002756 0.000009988 0.000010217 0.000002771 -0.000003668 0.000003804 -0.000010733 0.000009864 -0.000003066 -0.000018759 -0.000003361 0.000000295 -0.000004746 -0.000004733 -0.000013331 -0.000009260 0.000001227 -0.000000025 0.000003383 0.000002039 -0.000003310 180.11589999999995 AuxInfo=1/0/N:11,12,13,4,5,9,7,6,10,14,8,2,3,1/E:(1,2)/CRV:8.3,9.3,10.3,11.3,12.1,13.1/rA:30OO1O1CCC3CC3CC3CCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s6;s7;s2s5s8;s7;s7;s6;s1s3s9;s4;s4;s5;s5;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000106532 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:11,12,13,4,5,9,7,6,10,14,8,2,3,1/E:(1,2)/CRV:8.3,9.3,10.3,11.3,12.1,13.1/rA:30OO1O1CCC3CC3CC3CCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s6;s7;s2s5s8;s7;s7;s6;s1s3s9;s4;s4;s5;s5;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13424.inp" -scrdir="/scratch/" chk=000106532-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 000106532 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000218 0.000062 0.036176 0.015325 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.936152e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 920.0455970837 172 400 172 53 53 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:11,12,13,4,5,9,7,6,10,14,8,2,3,1/E:(1,2)/CRV:8.3,9.3,10.3,11.3,12.1,13.1/rA:30OO1O1CCC3CC3CC3CCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s6;s7;s2s5s8;s7;s7;s6;s1s3s9;s4;s4;s5;s5;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.992672 0.000000 2.346131 3.291283 0.000000 3.741995 3.686609 4.649927 0.000000 3.774815 2.504555 4.345840 1.554888 0.000000 2.469159 3.573679 3.731272 1.524046 2.449376 0.000000 3.372468 4.239452 3.318338 6.841072 6.323365 5.780678 0.000000 1.410523 2.454999 2.753930 2.374329 2.420711 1.368102 4.506298 0.000000 2.422033 4.302304 2.477514 6.069327 5.875108 4.815889 1.570448 3.720308 0.000000 2.534114 1.259502 3.186534 2.459745 1.537031 2.370600 4.792606 1.485271 4.439623 0.000000 4.206543 4.286275 3.279171 7.243682 6.504301 6.378818 1.546171 5.068413 2.583024 5.037247 0.000000 3.323998 3.629683 3.989615 6.453661 5.816720 5.549292 1.546422 4.251358 2.585935 4.308334 2.553024 0.000000 3.086561 4.972891 4.442407 2.655147 3.895053 1.499118 6.409842 2.565395 5.192619 3.826012 7.181126 6.339644 0.000000 1.440434 3.264613 1.243296 4.696344 4.506739 3.536341 2.569754 2.430239 1.510493 3.163726 3.101609 3.124154 4.124643 0.000000 4.396399 4.356565 5.632878 1.107490 2.220310 2.175218 7.536681 3.114613 6.801753 3.199664 8.063922 6.986332 2.969563 5.527532 0.000000 4.458715 4.457540 4.973806 1.106969 2.225554 2.173701 7.545726 3.144144 6.670842 3.262550 7.832535 7.318474 2.938768 5.230690 1.772120 0.000000 4.422541 2.870785 4.425029 2.222536 1.104898 3.177335 6.726766 3.128528 6.304208 2.163702 6.666672 6.372265 4.556459 4.871072 3.003319 2.396993 0.000000 4.489377 2.814444 5.267428 2.235099 1.103721 3.257095 6.852774 3.213350 6.579512 2.175544 7.061614 6.121172 4.649375 5.317033 2.406702 2.964793 1.776109 0.000000 4.229383 5.319678 4.256995 7.832022 7.387190 6.689869 1.110324 5.470244 2.139101 5.857315 2.167090 2.169341 7.171155 3.468466 8.487546 8.543883 7.822575 7.899965 0.000000 2.441045 4.789314 3.297946 6.166206 6.163461 4.799006 2.195920 3.850541 1.103447 4.781152 3.525561 2.806489 4.953451 2.143897 6.761385 6.834697 6.745590 6.810775 2.447657 0.000000 3.265686 5.150962 2.690320 6.757665 6.627752 5.481345 2.188739 4.495008 1.105198 5.256070 2.788002 3.523985 5.713595 2.123310 7.561074 7.227200 6.940005 7.421002 2.441491 1.801605 0.000000 3.894362 3.439174 2.725558 6.486757 5.630816 5.788103 2.199098 4.482040 2.894093 4.236039 1.104287 2.815269 6.746477 2.836533 7.350717 7.032379 5.693279 6.197557 3.096866 3.895898 3.221724 0.000000 5.110222 4.800169 4.326502 8.048103 7.178238 7.268951 2.188176 5.923081 3.539018 5.722545 1.105555 2.796617 8.141716 4.132035 8.821980 8.687416 7.334657 7.614131 2.499217 4.358372 3.775113 1.787224 0.000000 4.709724 5.101519 3.388153 7.774925 7.139366 6.845132 2.207580 5.616968 2.806422 5.724762 1.105896 3.524332 7.518228 3.405770 8.663117 8.250529 7.212950 7.804898 2.529327 3.805210 2.557180 1.786423 1.790763 0.000000 4.407508 4.236724 4.905497 7.348124 6.570199 6.551946 2.187923 5.241656 3.539744 5.100434 2.808411 1.105903 7.404303 4.155966 7.846787 8.234101 7.083956 6.756571 2.490459 3.784756 4.351994 3.178500 2.597620 3.822039 0.000000 3.258516 4.117900 4.494346 6.447423 6.013924 5.441135 2.206628 4.274786 2.799792 4.569764 3.523594 1.106068 6.058337 3.423025 6.847301 7.372727 6.720340 6.275004 2.539449 2.568578 3.802244 3.830005 3.818605 4.385103 1.789743 0.000000 2.910042 2.547673 3.578833 5.579659 4.805341 4.850604 2.200485 3.520921 2.910856 3.318242 2.803817 1.105158 5.838969 2.877989 6.129261 6.453359 5.341767 5.073531 3.099325 3.259259 3.904002 2.613944 3.141120 3.827578 1.788002 1.790322 0.000000 3.842033 5.581329 5.465008 2.950299 4.312721 2.158115 7.154881 3.291714 6.005700 4.424480 8.033935 6.913948 1.107405 5.039597 2.838325 3.300275 5.090260 4.862129 7.875166 5.628464 6.601542 7.623108 8.946086 8.443765 7.944592 6.499857 6.419700 0.000000 3.862510 5.604957 4.722668 2.961024 4.293557 2.154781 7.094443 3.279783 5.793988 4.425944 7.727516 7.181851 1.107522 4.651312 3.373195 2.816271 4.734757 5.141397 7.866437 5.660282 6.154575 7.243707 8.736936 7.946654 8.257203 6.989782 6.663754 1.775162 0.000000 2.697092 5.165333 4.161433 3.573167 4.597100 2.161628 5.807305 2.725186 4.481467 4.172643 6.706620 5.874447 1.101893 3.646700 3.944542 3.933076 5.268883 5.371958 6.454760 4.115593 4.941387 6.426963 7.688962 6.980413 6.966168 5.522746 5.551579 1.793601 1.793985 0.000000 C11H16O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:11,12,13,4,5,9,7,6,10,14,8,2,3,1/E:(1,2)/CRV:8.3,9.3,10.3,11.3,12.1,13.1/rA:30OO1O1CCC3CC3CC3CCCC3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s6;s7;s2s5s8;s7;s7;s6;s1s3s9;s4;s4;s5;s5;s7;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2279064 0.4200775 0.3669888 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= 6786 NPrTT= 34272 LenC2= 6317 LenP2D= 21101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.20D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -653.232547771444 -653.120644797623 0.111902973821 -653.430159766196 -0.309514968572 -653.494545625153 -0.064385858957 -653.596668193130 -0.102122567977 -653.603532008775 -0.006863815645 -653.604358920884 -0.000826912109 -653.604600990504 -0.000242069621 -653.604637246078 -0.000036255574 -653.604639754567 -0.000002508489 -653.604826640370 -0.000186885802 -653.604827245672 -0.000000605302 -653.604827144159 0.000000101513 -653.604827283756 -0.000000139597 -653.604827297991 -0.000000014235 -653.604827298810 -0.000000000819 -653.604827298866 -0.000000000056 -653.604827298903 -0.000000000037 -653.604827298896 0.000000000008 -653.604827299 19 6.504145510587e+02 -3.365714234283e+03 1.141649258842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282470. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.78D-15 1.08D-09 XBig12= 2.59D+02 8.69D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.78D-15 1.08D-09 XBig12= 1.21D+02 2.13D+00. 90 vectors produced by pass 2 Test12= 6.78D-15 1.08D-09 XBig12= 1.91D-01 3.74D-02. 90 vectors produced by pass 3 Test12= 6.78D-15 1.08D-09 XBig12= 5.01D-05 5.67D-04. 47 vectors produced by pass 4 Test12= 6.78D-15 1.08D-09 XBig12= 5.37D-09 5.69D-06. 5 vectors produced by pass 5 Test12= 6.78D-15 1.08D-09 XBig12= 3.93D-13 4.33D-08. 1 vectors produced by pass 6 Test12= 6.78D-15 1.08D-09 XBig12= 2.75D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 413 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.316 10.367 123.314 0.912 2.182 98.571 277.615 47.030 218.822 0.451 9.905 181.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1385.800S 2017-07-31T11:04:52.000+02:00 -18.81336 -18.76509 -18.75339 -10.03166 -9.98866 -9.96687 -9.94604 -9.92429 -9.91423 -9.91187 -9.90967 -9.90827 -9.86963 -9.86665 -1.01393 -0.95010 -0.93896 -0.79322 -0.73374 -0.69634 -0.67122 -0.63846 -0.60815 -0.60097 -0.56242 -0.52334 -0.50279 -0.44475 -0.44258 -0.43368 -0.41857 -0.41500 -0.40057 -0.39045 -0.38588 -0.37706 -0.37424 -0.36087 -0.35456 -0.34697 -0.34567 -0.33686 -0.32416 -0.32235 -0.31421 -0.30905 -0.28469 -0.28200 -0.27856 -0.27461 -0.23708 -0.22198 -0.20153 -0.08763 -0.05266 0.01421 0.05646 0.07797 0.08662 0.09946 0.11097 0.11617 0.12345 0.12560 0.13610 0.13789 0.14631 0.15252 0.15480 0.16000 0.16158 0.16367 0.16917 0.17475 0.19032 0.19407 0.20041 0.20708 0.21595 0.21811 0.22793 0.23118 0.23546 0.24182 0.24812 0.26710 0.27278 0.28128 0.28710 0.29453 0.30192 0.31244 0.32893 0.33963 0.34156 0.35093 0.35402 0.36644 0.38598 0.39334 0.39510 0.42115 0.42605 0.42927 0.43838 0.44559 0.45280 0.46036 0.47356 0.47867 0.49064 0.49736 0.51033 0.53101 0.55231 0.57866 0.58493 0.60145 0.65270 0.69804 0.70495 0.72972 0.77069 0.81075 0.81900 0.83832 0.86395 0.87490 0.87943 0.90154 0.93180 0.94357 0.95762 0.96941 0.98360 1.01011 1.02023 1.02649 1.04641 1.07403 1.08679 1.08981 1.10860 1.12366 1.14066 1.15329 1.15929 1.17654 1.18439 1.24531 1.27025 1.30636 1.32520 1.40947 1.42745 1.69658 1.72138 1.76901 22.32916 22.39439 22.53168 22.54087 22.56752 22.61199 22.64018 22.65434 22.65506 22.66957 22.71891 41.53743 41.54141 41.56946 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.278565 -0.214842 -0.197544 -0.503139 -0.508496 0.301767 -0.045586 0.092978 -0.514111 0.100937 -0.694634 -0.701749 -0.799641 0.238121 0.237275 0.238592 0.257195 0.253835 0.202072 0.237735 0.224038 0.249962 0.207154 0.206975 0.204639 0.205002 0.268796 0.234436 0.238499 0.258300 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.278565 -0.214842 -0.197544 -0.027272 0.002533 0.301767 0.156486 0.092978 -0.052338 0.100937 -0.030543 -0.023311 -0.068406 0.238121 0.00000 -1.24894513e+00 -1.03394884e+00 -5.43655870e-01 1.67316218e+02 1.03670415e+01 1.23314170e+02 9.11794922e-01 2.18239073e+00 9.85711871e+01 -5.4651 -0.0008 -0.0008 -0.0005 7.4470 14.2271 27.9900 49.0651 65.8605 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 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|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 23.8406 48.8657 65.8402 75.0168 102.4174 118.5170 124.5976 140.6127 154.3381 222.0791 234.8204 255.1005 284.5813 309.1286 320.6790 366.2469 391.1086 448.0329 461.9419 508.7468 528.4334 566.4229 603.2816 654.2895 693.9093 727.9821 783.5200 813.0102 821.0172 901.7916 913.3754 936.2381 958.7087 960.4965 966.0119 994.5194 1028.3886 1040.9932 1045.3342 1072.4088 1104.8986 1140.6375 1151.3942 1191.3291 1194.3891 1205.6603 1242.7740 1250.3891 1256.3824 1284.6164 1325.1205 1327.2129 1347.0901 1390.6190 1395.7782 1409.2587 1432.1204 1448.7616 1455.4125 1457.6943 1462.7369 1466.0384 1478.6312 1485.4708 1496.0293 1624.7752 1670.8499 1674.2596 2967.4998 2970.9144 2973.8635 2981.4051 2986.4387 3016.3121 3022.3627 3031.1980 3042.5321 3068.2251 3074.3860 3076.9951 3082.5250 3086.4881 3087.6457 3102.0006 3.5526 4.2992 4.5858 3.6066 3.2367 1.2352 1.8912 2.9521 4.3331 1.2747 2.1542 1.0832 4.3993 5.4566 3.6929 2.2982 2.0162 3.2333 2.9866 3.9478 4.5029 4.1868 3.4037 6.1194 4.9773 5.1952 3.8056 1.5166 4.2876 1.6265 2.0351 1.2229 2.1321 1.6446 1.5526 3.1052 2.4318 1.8809 2.5525 3.4965 1.4728 1.2517 2.4729 2.1509 1.1309 2.8936 1.3122 1.4445 1.4397 2.4054 2.5671 1.7600 1.3795 1.2061 1.2987 1.2052 1.0807 1.1085 1.0678 1.0995 1.0493 1.0408 1.0560 1.0415 1.0539 11.2747 8.6727 9.9940 1.0796 1.0388 1.0372 1.0376 1.0598 1.0592 1.0638 1.0992 1.0959 1.1000 1.0993 1.1007 1.1016 1.1039 1.0995 1.0981 0.0012 0.0060 0.0117 0.0120 0.0200 0.0102 0.0173 0.0344 0.0608 0.0370 0.0700 0.0415 0.2099 0.3072 0.2238 0.1816 0.1817 0.3824 0.3755 0.6020 0.7408 0.7914 0.7299 1.5435 1.4120 1.6222 1.3765 0.5906 1.7028 0.7793 1.0003 0.6316 1.1546 0.8939 0.8536 1.8095 1.5153 1.2009 1.6433 2.3692 1.0594 0.9595 1.9316 1.7986 0.9505 2.4782 1.1941 1.3307 1.3389 2.3388 2.6559 1.8266 1.4749 1.3742 1.4908 1.4102 1.3059 1.3708 1.3326 1.3765 1.3228 1.3180 1.3603 1.3541 1.3897 17.5365 14.2652 16.5058 5.6013 5.4019 5.4045 5.4338 5.5690 5.6777 5.7254 5.9504 5.9770 6.1012 6.1217 6.1402 6.1672 6.1957 6.1759 6.2254 1.4284 1.5380 3.6262 2.9447 2.8920 0.3112 0.0259 0.3255 1.8471 0.0997 1.0541 0.0180 4.5139 4.9391 4.0110 1.9726 2.1944 2.6548 0.6935 0.8132 19.0852 0.7433 1.8968 10.2786 4.6116 10.1298 7.4261 7.6265 65.7789 3.4362 2.6797 3.0015 5.2961 3.4385 0.0608 15.0667 90.8863 46.5586 120.9471 133.9980 1.5368 1.9669 155.0142 28.6012 0.9471 51.7947 28.7968 9.9213 28.6693 14.0290 16.0005 10.4090 5.8115 23.5061 33.5128 16.2156 15.9556 8.9740 1.5548 29.1511 16.8954 0.9736 1.6681 19.8672 13.6829 281.5254 70.1405 116.0094 29.5017 14.4893 41.1525 31.8406 40.1085 23.3156 7.2566 7.7380 16.1232 22.6101 52.2231 7.1982 9.5494 20.4529 37.9031 11.3879 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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