Gaussian 09 GINC-KIMIK2023 CBGUSER 000144366 EM64L-G09RevD.01 19-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 124.09570000000001 0 1 AuxInfo=1/0/N:9,7,10,3,8,4,5,2,6,1/CRV:1.3,5.3,7.3,9.3/rA:24OCCCC3C3CC3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s2;s5s6;s5;s1;s2;s4;s4;s3;s3;s7;s7;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12512.inp" -scrdir="/scratch/" chk=000144366.chk nprocshared=4 mem=7GB #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 000144366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 9 9 10 10 10 6 10 3 4 7 11 5 14 15 6 12 13 8 9 8 16 17 18 19 20 21 22 23 24 1.3808 1.4143 1.5374 1.5403 1.5273 1.0994 1.5113 1.0984 1.0973 1.5049 1.097 1.0972 1.4522 1.3414 1.3414 1.0951 1.0953 1.095 1.087 1.0852 1.0855 1.0943 1.0955 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 3 4 4 7 2 2 2 5 5 14 2 2 2 6 6 12 3 3 8 1 1 4 2 2 2 16 16 17 5 5 6 5 5 20 1 1 1 22 22 23 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 4 7 11 7 11 11 5 14 15 14 15 15 6 12 13 12 13 13 8 9 9 4 8 8 16 17 18 17 18 18 6 19 19 20 21 21 22 23 24 23 24 24 110.7808 110.5563 111.0779 108.3405 110.7653 108.2878 107.6947 111.4804 109.6901 109.4013 108.6219 110.6073 106.9276 112.2244 108.9408 110.2652 109.5475 108.6421 107.0868 116.7595 121.7872 121.4533 116.5198 120.3677 123.1028 110.7308 111.3453 110.733 108.0435 107.8702 107.9861 122.5333 117.8601 119.6066 121.0952 121.8375 117.0673 108.1323 111.3324 111.4192 107.8573 107.8565 110.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 6 4 4 4 7 7 7 11 11 11 3 3 3 7 7 7 11 11 11 3 3 3 4 4 4 11 11 11 2 2 14 14 15 15 2 2 12 12 13 13 3 3 9 9 3 3 8 8 1 1 4 4 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 4 8 22 23 24 5 14 15 5 14 15 5 14 15 6 12 13 6 12 13 6 12 13 16 17 18 16 17 18 16 17 18 8 9 8 9 8 9 1 8 1 8 1 8 6 19 6 19 20 21 20 21 5 19 5 19 -91.0995 90.0022 179.8651 61.5517 -61.7718 55.276 -65.0745 177.9318 178.6662 58.3157 -58.678 -63.2383 176.4111 59.4174 -45.5051 -166.995 75.757 -169.076 69.4342 -47.8139 73.0413 -48.4485 -165.6966 178.7961 -60.9732 59.1863 -57.9335 62.2971 -177.5434 60.3104 -179.4589 -59.2994 -36.6892 143.4086 84.2872 -95.615 -158.6507 21.4471 -161.2132 17.6521 -40.0715 138.7938 76.5974 -104.5373 7.724 -172.3655 -172.3734 7.5371 0.0614 179.9908 -179.8362 0.0932 -178.9548 1.1363 2.222 -177.687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3793 LenP2D= 13427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.19D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00403 0.00534 0.00624 0.01329 0.01384 0.01703 0.01894 0.02392 0.02869 0.02982 0.03332 0.03459 0.04137 0.04601 0.05192 0.05504 0.05563 0.05705 0.06088 0.08917 0.09282 0.09309 0.10294 0.10580 0.10759 0.14692 0.15033 0.15871 0.16000 0.16000 0.16002 0.16010 0.16063 0.16212 0.16738 0.18084 0.20778 0.22405 0.23889 0.24999 0.27149 0.27452 0.28021 0.29666 0.30202 0.31630 0.33764 0.33864 0.33971 0.33992 0.34071 0.34174 0.34214 0.34235 0.34269 0.34304 0.34825 0.35265 0.35361 0.35994 0.37695 0.41968 0.47878 0.55066 0.58063 RFO step: Lambda=-1.25065774D-07. 1 2 3 0.00151979 0.00000152 0.00000000 0.00000152 0.00000115 0.00000115 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.67097 2.77404 2.92800 2.93510 2.91446 2.09668 2.88549 2.10063 2.08995 2.86928 2.09525 2.10070 2.76856 2.58636 2.58795 2.09073 2.09278 2.08944 2.07139 2.07068 2.07202 2.07941 2.09143 2.09320 2.05677 1.92115 1.95028 1.87957 1.93850 1.87291 1.89868 1.95722 1.88949 1.92261 1.90497 1.92303 1.86375 1.94712 1.90008 1.90833 1.91625 1.93165 1.85803 2.02505 2.12743 2.13010 2.08546 2.04403 2.15082 1.94485 1.93498 1.93758 1.88280 1.88098 1.88007 2.13698 2.07670 2.06950 2.12252 2.12072 2.03994 1.83386 1.96064 1.94009 1.90600 1.91316 1.90841 -0.55625 2.66399 3.12287 1.05260 -1.09223 0.99049 -1.11214 3.13902 -3.13020 1.05035 -0.98167 -1.04602 3.13453 1.10251 -0.82174 -2.93917 1.32071 -2.99106 1.17470 -0.84860 1.21893 -0.89850 -2.92181 -3.12454 -1.02720 1.06186 -0.97184 1.12550 -3.06863 1.08579 -3.10006 -1.01100 -0.63084 2.54736 1.46280 -1.64219 -2.77913 0.39907 -2.73494 0.32295 -0.62693 2.43096 1.41919 -1.80610 0.10308 -3.03420 -3.07518 0.07072 -0.03274 3.10570 -3.13553 0.00291 3.11451 -0.03138 0.05477 -3.09112 0.00004 0.00011 0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00006 0.00002 -0.00002 -0.00005 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 -0.00005 -0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00007 0.00001 -0.00001 -0.00005 -0.00005 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00014 0.00009 0.00013 -0.00005 -0.00013 -0.00009 -0.00007 -0.00008 -0.00005 0.00000 0.00003 -0.00019 0.00004 -0.00010 -0.00018 -0.00006 -0.00008 -0.00008 -0.00009 -0.00008 -0.00005 0.00001 -0.00016 -0.00010 -0.00048 -0.00012 0.00002 -0.00007 0.00010 0.00025 -0.00018 -0.00009 -0.00005 0.00009 0.00003 0.00003 -0.00001 0.00013 -0.00010 -0.00028 -0.00027 0.00032 0.00019 -0.00015 0.00000 0.00015 -0.00013 -0.00005 0.00018 -0.00003 0.00021 -0.00011 -0.00006 -0.00003 0.00001 -0.00011 0.00003 0.00009 -0.00005 0.00005 -0.00001 0.00027 0.00000 0.00007 -0.00030 -0.00039 0.00033 -0.00032 -0.00033 0.00005 0.00024 -0.00023 0.00041 0.00047 0.00046 0.00047 0.00053 0.00052 0.00022 0.00027 0.00026 0.00070 0.00102 0.00100 0.00069 0.00101 0.00099 0.00069 0.00101 0.00099 0.00134 0.00140 0.00148 0.00128 0.00133 0.00141 0.00154 0.00159 0.00167 -0.00108 -0.00116 -0.00118 -0.00127 -0.00116 -0.00124 -0.00118 -0.00119 -0.00140 -0.00141 -0.00114 -0.00115 0.00059 0.00119 0.00067 0.00127 0.00033 0.00009 0.00025 0.00001 0.00061 0.00002 0.00062 0.00003 0.00010 0.00013 0.00000 0.00012 0.00010 -0.00001 -0.00005 0.00001 -0.00002 -0.00007 0.00000 -0.00002 0.00003 0.00001 0.00004 0.00003 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00004 -0.00002 -0.00004 0.00012 0.00008 -0.00001 -0.00009 -0.00006 0.00009 -0.00001 -0.00012 0.00000 -0.00009 0.00004 0.00008 0.00010 0.00016 -0.00016 0.00014 0.00003 -0.00024 0.00006 -0.00016 0.00009 0.00008 -0.00004 0.00000 -0.00002 0.00004 -0.00002 0.00006 -0.00005 -0.00002 -0.00002 0.00008 -0.00008 0.00000 0.00001 0.00004 -0.00004 0.00009 0.00003 -0.00013 -0.00004 -0.00001 0.00006 -0.00066 0.00009 0.00050 0.00048 0.00048 0.00021 0.00024 0.00016 0.00019 0.00021 0.00014 0.00011 0.00013 0.00006 0.00075 0.00072 0.00066 0.00075 0.00071 0.00065 0.00073 0.00070 0.00064 0.00059 0.00054 0.00055 0.00065 0.00060 0.00061 0.00072 0.00067 0.00068 -0.00100 -0.00102 -0.00105 -0.00107 -0.00085 -0.00088 -0.00026 -0.00105 -0.00034 -0.00112 -0.00039 -0.00118 0.00083 0.00060 0.00085 0.00062 0.00017 0.00031 0.00015 0.00028 -0.00052 -0.00029 0.00025 0.00048 0.00024 0.00022 0.00013 0.00007 -0.00003 -0.00010 -0.00013 -0.00007 -0.00007 -0.00008 0.00003 -0.00021 0.00007 -0.00009 -0.00013 -0.00003 -0.00009 -0.00007 -0.00009 -0.00005 -0.00006 0.00006 -0.00018 -0.00014 -0.00036 -0.00003 0.00001 -0.00017 0.00004 0.00035 -0.00019 -0.00021 -0.00005 0.00000 0.00007 0.00011 0.00009 0.00029 -0.00026 -0.00013 -0.00024 0.00008 0.00025 -0.00032 0.00009 0.00023 -0.00017 -0.00005 0.00016 0.00001 0.00019 -0.00005 -0.00010 -0.00006 -0.00001 -0.00003 -0.00006 0.00008 -0.00004 0.00009 -0.00005 0.00036 0.00003 -0.00006 -0.00034 -0.00041 0.00038 -0.00098 -0.00024 0.00055 0.00073 0.00025 0.00063 0.00071 0.00062 0.00066 0.00074 0.00065 0.00033 0.00041 0.00032 0.00145 0.00174 0.00166 0.00143 0.00172 0.00164 0.00143 0.00172 0.00164 0.00193 0.00194 0.00203 0.00192 0.00193 0.00202 0.00225 0.00226 0.00235 -0.00207 -0.00218 -0.00223 -0.00234 -0.00201 -0.00212 -0.00144 -0.00223 -0.00173 -0.00252 -0.00153 -0.00232 0.00141 0.00178 0.00152 0.00189 0.00050 0.00040 0.00040 0.00030 0.00009 -0.00027 0.00087 0.00051 2.67121 2.77426 2.92813 2.93517 2.91444 2.09658 2.88536 2.10056 2.08988 2.86920 2.09527 2.10048 2.76864 2.58628 2.58782 2.09070 2.09269 2.08937 2.07130 2.07063 2.07196 2.07946 2.09124 2.09306 2.05641 1.92111 1.95029 1.87940 1.93853 1.87326 1.89849 1.95700 1.88943 1.92262 1.90504 1.92314 1.86384 1.94741 1.89983 1.90820 1.91601 1.93173 1.85828 2.02473 2.12752 2.13033 2.08530 2.04398 2.15098 1.94486 1.93517 1.93753 1.88270 1.88092 1.88006 2.13696 2.07664 2.06958 2.12248 2.12081 2.03989 1.83422 1.96067 1.94003 1.90566 1.91275 1.90879 -0.55723 2.66374 3.12342 1.05333 -1.09198 0.99112 -1.11143 3.13964 -3.12954 1.05109 -0.98102 -1.04570 3.13494 1.10283 -0.82030 -2.93743 1.32237 -2.98962 1.17642 -0.84696 1.22036 -0.89678 -2.92017 -3.12261 -1.02526 1.06389 -0.96992 1.12743 -3.06661 1.08804 -3.09780 -1.00865 -0.63291 2.54518 1.46057 -1.64453 -2.78114 0.39695 -2.73638 0.32072 -0.62866 2.42844 1.41766 -1.80843 0.10449 -3.03243 -3.07366 0.07261 -0.03224 3.10610 -3.13513 0.00321 3.11460 -0.03165 0.05564 -3.09061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000021 0.007504 0.001520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.565623e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 9 9 10 10 10 6 10 3 4 7 11 5 14 15 6 12 13 8 9 8 16 17 18 19 20 21 22 23 24 1.4134 1.468 1.5494 1.5532 1.5423 1.1095 1.5269 1.1116 1.106 1.5184 1.1088 1.1116 1.4651 1.3686 1.3695 1.1064 1.1075 1.1057 1.0961 1.0958 1.0965 1.1004 1.1067 1.1077 -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 = -0.0001|-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 = -0.0001|-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 6 3 3 3 4 4 7 2 2 2 5 5 14 2 2 2 6 6 12 3 3 8 1 1 4 2 2 2 16 16 17 5 5 6 5 5 20 1 1 1 22 22 23 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 10 6 6 6 4 4 4 7 7 7 11 11 11 3 3 3 7 7 7 11 11 11 3 3 3 4 4 4 11 11 11 2 2 14 14 15 15 2 2 12 12 13 13 3 3 9 9 3 3 8 8 1 1 4 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 10 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 4 8 22 23 24 5 14 15 5 14 15 5 14 15 6 12 13 6 12 13 6 12 13 16 17 18 16 17 18 16 17 18 8 9 8 9 8 9 1 8 1 8 1 8 6 19 6 19 20 21 20 21 5 19 5 -31.8709 152.6352 178.9275 60.3097 -62.58 56.7511 -63.7209 179.8527 -179.3473 60.1807 -56.2457 -59.9327 179.5953 63.1689 -47.0825 -168.4021 75.671 -171.3749 67.3055 -48.6215 69.8395 -51.4801 -167.4071 -179.0229 -58.8543 60.8402 -55.6824 64.4863 -175.8193 62.2111 -177.6202 -57.9258 -36.1442 145.953 83.8121 -94.0907 -159.2322 22.865 -156.7003 18.5038 -35.9204 139.2838 81.3137 -103.4822 5.9059 -173.8471 -176.1948 4.0522 -1.8761 177.9436 -179.6527 0.1669 178.4483 -1.7977 3.1381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:9,7,10,3,8,4,5,2,6,1/CRV:1.3,5.3,7.3,9.3/rA:24OCCCC3C3CC3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s2;s5s6;s5;s1;s2;s4;s4;s3;s3;s7;s7;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.769307 0.000000 4.244615 1.537362 0.000000 2.455038 1.540348 2.529654 0.000000 3.713518 2.519720 1.511273 2.944924 0.000000 1.380811 2.528068 2.867266 1.504943 2.450227 0.000000 4.973146 1.527285 2.526841 2.524563 3.871114 3.862025 0.000000 2.361930 2.862772 2.523753 2.503835 1.452249 1.341389 4.335826 0.000000 4.797691 3.701245 2.493829 4.278563 1.341433 3.662148 4.951698 2.437522 0.000000 1.414325 4.584743 4.865048 3.186848 4.387956 2.300590 5.624586 3.105716 5.435604 0.000000 4.007352 1.099427 2.153119 2.155046 2.771764 2.864795 2.135901 3.088607 3.772504 5.073905 0.000000 2.614016 2.161689 3.463271 1.096954 3.866335 2.138428 2.831651 3.295872 5.161565 3.494300 2.398602 0.000000 2.850194 2.178801 2.907728 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2.721282 4.932318 2.116779 4.560240 5.087272 3.431431 1.085201 6.399985 4.133303 5.823845 5.420766 3.201179 2.431960 6.032578 5.406006 4.959037 3.751929 0.000000 4.933973 4.573762 3.494947 4.929392 2.124611 4.022216 5.920663 2.690535 1.085491 5.544149 4.558245 5.755457 5.504586 3.996307 3.713299 6.727325 6.269508 6.071572 2.466525 1.851485 0.000000 2.039864 5.551828 5.925859 4.098208 5.394127 3.236074 6.560511 4.038953 6.388992 1.094272 5.955412 4.193852 4.018719 5.896620 7.007802 6.646535 6.531136 7.558299 3.968831 7.389607 6.392204 0.000000 2.080335 4.406307 4.787692 2.968199 4.640573 2.599142 5.190582 3.572192 5.801610 1.095529 5.065937 3.277880 2.519402 4.557064 5.880102 5.352995 4.975384 6.217364 3.928690 6.665874 6.084835 1.769982 0.000000 2.081501 4.894947 4.827721 3.696944 4.148892 2.602199 6.020355 2.936805 5.018110 1.095676 5.431755 4.242591 3.575862 4.678382 5.892096 6.394734 5.912226 6.912623 2.813291 5.986690 5.016546 1.770093 1.795942 0.000000 1.6648248 1.0819776 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H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13221 0.85952 0.93520 0.90231 1.00306 1.37864 1.09386 0.17649 0.47181 0.31368 1.17430 0.81417 0.72489 0.53095 0.85109 0.86551 0.90940 0.02800 0.01106 0.15249 1.17423 0.81412 0.72312 0.67814 0.91060 0.87483 0.90795 0.20521 0.11786 0.19887 1.17423 0.81413 0.72688 0.62108 0.88065 0.89157 0.92671 0.09166 0.16028 0.23191 1.17442 0.81397 0.76602 0.30129 0.89667 0.93348 0.75970 -0.22751 -0.21521 0.14286 1.17443 0.81390 0.76825 0.33008 0.77489 0.95820 0.80015 -0.06899 -0.02157 0.17849 1.17422 0.81428 0.72620 0.69474 0.91337 0.89278 0.91748 0.21268 0.17112 0.22048 1.17430 0.81393 0.74530 0.55768 0.91290 0.93972 0.80504 0.14561 0.18379 0.26907 1.17435 0.81418 0.74550 0.64863 0.93445 0.93158 0.78391 0.31269 0.16480 0.30297 1.17429 0.81430 0.74797 0.66739 0.91088 0.97212 0.78503 0.18146 0.19013 0.10220 0.51984 0.23656 0.51338 0.24743 0.51608 0.26171 0.51463 0.26797 0.51705 0.26408 0.51542 0.26551 0.51493 0.27581 0.51550 0.26311 0.51607 0.23676 0.51869 0.26024 0.51852 0.25179 0.51797 0.24923 0.52031 0.27139 0.51842 0.26192 -0.1668 -0.9469 1.6590 1.9175 -58.3996 -60.3688 -63.5499 1.0657 4.6704 -0.5152 2.3731 0.4040 -2.7771 1.0657 4.6704 -0.5152 14.5871 13.5857 -5.5490 7.2587 5.2853 12.0707 2.2416 -3.3033 -6.3881 -2.2594 -1156.9792 -860.2901 -150.1907 -23.1227 27.8380 -11.2029 -0.0308 -10.1918 3.6224 -359.7389 -245.3465 -177.8617 3.4084 -2.3940 1.1596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:9,7,10,3,8,4,5,2,6,1/CRV:1.3,5.3,7.3,9.3/rA:24OCCCC3C3CC3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s2;s5s6;s5;s1;s2;s4;s4;s3;s3;s7;s7;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.823679 0.000000 4.293672 1.549432 0.000000 2.532973 1.553191 2.542663 0.000000 3.749540 2.552557 1.526934 2.988474 0.000000 1.413418 2.539917 2.880740 1.518359 2.484835 0.000000 5.067250 1.542268 2.559249 2.552091 3.920978 3.897338 0.000000 2.374378 2.885202 2.537935 2.541670 1.465061 1.369486 4.383341 0.000000 4.851580 3.768975 2.532384 4.354139 1.368645 3.730701 5.025154 2.479405 0.000000 1.467961 4.463308 5.149913 2.936007 4.916512 2.467961 5.383441 3.660194 6.115462 0.000000 3.992495 1.109513 2.162543 2.160764 2.771534 2.836378 2.170654 3.058625 3.826328 4.798981 0.000000 2.688675 2.180710 3.490129 1.108756 3.927510 2.162149 2.844059 3.347345 5.264660 2.807080 2.421659 0.000000 3.000536 2.188996 2.912113 1.111640 3.541292 2.175553 2.702759 3.167394 4.885521 2.991978 3.075705 1.778607 0.000000 4.552950 2.171572 1.111608 2.790666 2.163474 3.207008 2.785450 2.993482 3.076270 5.201224 3.075401 3.830940 2.718615 0.000000 5.328127 2.192009 1.105956 3.507821 2.172529 3.919686 2.781478 3.446102 2.670243 6.219844 2.519341 4.337733 3.890878 1.780127 0.000000 5.198932 2.202177 3.528278 2.784334 4.746575 4.240577 1.106368 4.968716 5.916378 5.320687 2.542231 2.631094 2.962890 3.795046 3.809985 0.000000 5.336573 2.195854 2.811611 2.846891 4.236882 4.189819 1.107454 4.700175 5.339341 5.483240 3.099822 3.296050 2.547934 2.579633 3.114800 1.789618 0.000000 5.968894 2.196403 2.828947 3.519301 4.242443 4.724873 1.105685 4.980692 5.126775 6.413576 2.507840 3.821826 3.756047 3.171370 2.598035 1.787001 1.787282 0.000000 2.555316 3.964846 3.539333 3.523077 2.214575 2.124369 5.474836 1.096133 2.730894 3.936129 4.023360 4.215500 4.110540 3.951374 4.356968 6.030568 5.788135 6.050125 0.000000 5.847949 4.147124 2.773849 5.014516 2.155467 4.636069 5.167541 3.482940 1.095759 7.056592 4.213417 5.933817 5.482983 3.255677 2.477621 6.140534 5.451341 5.051751 3.823659 0.000000 4.978871 4.651867 3.539858 5.015262 2.154991 4.099340 6.005646 2.736320 1.096465 6.328743 4.620619 5.874151 5.580307 4.038424 3.758279 6.837158 6.334918 6.163162 2.530115 1.867978 0.000000 2.050808 5.475505 6.146521 3.978218 5.758119 3.342887 6.431629 4.395034 6.868407 1.100375 5.699925 3.743997 4.091721 6.239813 7.209284 6.309885 6.570793 7.448820 4.440807 7.865771 6.942042 0.000000 2.148171 4.215886 5.196225 2.717275 5.235419 2.799732 4.903983 4.140628 6.524347 1.106735 4.513782 2.219043 2.784298 5.296111 6.206621 4.639072 5.058177 5.954704 4.615352 7.387339 6.872856 1.799144 0.000000 2.134410 4.676069 5.173798 3.161893 5.025266 2.798300 5.485843 3.881195 6.211112 1.107674 5.232346 3.291334 2.841246 4.988640 6.272113 5.532841 5.363966 6.542556 4.188799 7.107864 6.462304 1.804477 1.806635 0.000000 1.6433397 1.0379049 0.6616570 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3780 LenP2D= 13343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.35D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -425.710571349009 -425.781664369744 -0.071093020735 -425.916917609153 -0.135253239410 -425.921159396088 -0.004241786935 -425.948396008620 -0.027236612532 -425.949069852720 -0.000673844100 -425.949110081273 -0.000040228552 -425.949128616483 -0.000018535211 -425.949129219232 -0.000000602749 -425.949243822634 -0.000114603402 -425.949244049608 -0.000000226974 -425.949244035322 0.000000014287 -425.949244054065 -0.000000018743 -425.949244055941 -0.000000001876 -425.949244056045 -0.000000000104 -425.949244056062 -0.000000000017 -425.949244056060 0.000000000002 -425.949244056 17 4.243951925699e+02 -2.062804256091e+03 6.766352471912e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.56204652e-02 -3.72523690e-01 6.52709015e-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 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009893766 -0.002692726 -0.026045014 0.000155055 -0.002676648 0.005898039 0.000764944 0.000071192 -0.003611046 -0.002548037 0.002756296 -0.004233724 0.001542712 -0.012987628 -0.000526128 -0.017708261 -0.013332378 -0.005037139 -0.001097876 -0.001148988 -0.002046724 -0.005553979 0.016261657 0.000044171 -0.009508342 0.018252347 -0.000150775 0.025800566 -0.001772777 0.016856731 0.000784705 0.002981530 -0.005903503 0.004852862 -0.004063384 -0.003307733 -0.000142096 -0.005879853 0.007894831 0.000922615 -0.003675465 0.007440693 -0.005229554 0.002006560 -0.000125365 0.001512888 -0.006661312 -0.002939779 0.000930570 -0.001278646 0.007313358 -0.007177663 -0.000152898 -0.000796645 0.004652014 0.005318173 -0.001811091 -0.007175568 0.002394287 0.000509433 0.003500425 0.006624936 -0.001268789 0.005415581 -0.000938863 -0.002617275 -0.002318706 -0.005641758 0.008105976 -0.002268620 0.006236347 0.006357500 0.026045014 0.007534565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -425.961148124227 -425.961159678729 -0.000011554503 -425.961159600861 0.000000077868 -425.961159717246 -0.000000116385 -425.961159730490 -0.000000013244 -425.961159732708 -0.000000002218 -425.961159732997 -0.000000000289 -425.961159733007 -0.000000000010 -425.961159733004 0.000000000004 -425.961159733 9 4.237157186996e+02 -2.044665698340e+03 6.680049761409e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782342 -9.952511 -9.947458 -9.907454 -9.906847 -9.903422 -9.891264 -9.885988 -9.882758 -9.871685 -0.955044 -0.763065 -0.701519 -0.685484 -0.635126 -0.608807 -0.601985 -0.522197 -0.504418 -0.455789 -0.448068 -0.418654 -0.415411 -0.403033 -0.381115 -0.373152 -0.358416 -0.352842 -0.340303 -0.336752 -0.322840 -0.305436 -0.287327 -0.279303 -0.274963 -0.259152 -0.232486 -0.165003 -0.038463 0.042625 0.047846 0.080048 0.087138 0.108603 0.121830 0.130538 0.136040 0.140325 0.144094 0.149348 0.161323 0.162059 0.169218 0.173424 0.191593 0.196920 0.204868 0.214829 0.222690 0.225454 0.242374 0.254246 0.264237 0.267430 0.282670 0.285966 0.304291 0.309890 0.315270 0.330311 0.352794 0.358524 0.369732 0.375364 0.388229 0.392695 0.411316 0.429987 0.438192 0.460323 0.472918 0.492295 0.502913 0.520591 0.537938 0.557464 0.593034 0.629520 0.654356 0.687496 0.713127 0.737411 0.802703 0.825882 0.852488 0.871230 0.912714 0.929659 0.977866 0.983373 1.001758 1.021047 1.041829 1.044083 1.061949 1.081447 1.085608 1.127824 1.157184 1.168043 1.213555 1.222840 1.239073 1.264923 1.369193 1.404336 1.445690 1.745755 22.369643 22.511257 22.521118 22.564930 22.644290 22.661054 22.685574 22.702237 22.758182 41.555353 29.116957 15.957678 15.958527 15.959403 15.956308 15.956692 15.956585 15.956939 15.953419 15.955767 2.532684 1.414246 1.481322 1.611622 1.512241 1.456246 1.523507 1.437414 1.519865 1.224369 1.300167 1.121624 1.205903 1.174837 1.172350 1.110041 1.321061 1.026276 1.100408 1.157343 1.356088 1.355411 1.328142 1.407726 1.493667 1.751039 1.526401 1.507582 1.507682 1.398728 1.904780 1.083915 1.134097 1.241787 1.052658 1.083530 1.309400 1.247455 1.158219 1.170921 1.183076 1.299343 1.240376 1.133267 1.435779 1.026201 1.456710 1.135654 1.458313 1.054118 1.592323 1.583168 1.463546 1.534500 1.277147 1.379471 1.491390 1.946678 1.536458 1.560444 1.833673 1.443933 1.294869 1.683609 1.573353 1.880947 1.776488 1.727226 2.215586 2.292041 2.216906 1.919896 2.095768 2.170194 1.938423 2.306947 2.312835 2.258414 2.273381 2.307396 1.809453 2.300259 2.577177 2.764376 2.818777 3.065474 3.030107 2.885495 3.128295 2.999103 2.852980 2.757581 2.727530 2.954717 2.694284 2.596618 2.741797 2.675908 2.678057 2.634505 2.683493 2.652674 2.613471 2.704604 2.788236 2.791875 2.873501 5.389595 57.406346 57.395178 57.396120 57.411045 57.396482 57.403847 57.376593 57.400605 57.390491 105.842456 4.237157186996D+02 PT1355.500S 2017-07-19T03:16:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O C C C C C C C C C H H H H H H H H H H H H H H -0.266778 -0.061849 -0.604931 -0.519099 0.654325 0.292177 -0.737364 -0.547339 -0.813069 -0.545765 0.243594 0.239193 0.222213 0.217402 0.218871 0.219070 0.209255 0.221396 0.247163 0.221073 0.229694 0.232802 0.208306 0.219660 0.00000 -9.90342 -9.89126 -9.88599 -9.88276 -9.87168 -0.95504 -0.76307 -0.70152 -0.68548 -0.63513 -0.60881 -0.60199 -0.52220 -0.50442 -0.45579 -0.44807 -0.41865 -0.41541 -0.40303 -0.38111 -0.37315 -0.35842 -0.35284 -0.34030 -0.33675 -0.32284 -0.30544 -0.28733 -0.27930 -0.27496 -0.25915 -0.23249 -0.16500 -0.03846 0.04262 0.04785 0.08005 0.08714 0.10860 0.12183 0.13054 0.13604 0.14032 0.14409 0.14935 0.16132 0.16206 0.16922 0.17342 0.19159 0.19692 0.20487 0.21483 0.22269 0.22545 0.24237 0.25425 0.26424 0.26743 0.28267 0.28597 0.30429 0.30989 0.31527 0.33031 0.35279 0.35852 0.36973 0.37536 0.38823 0.39269 0.41132 0.42999 0.43819 0.46032 0.47292 0.49230 0.50291 0.52059 0.53794 0.55746 0.59303 0.62952 0.65436 0.68750 0.71313 0.73741 0.80270 0.82588 0.85249 0.87123 0.91271 0.92966 0.97787 0.98337 1.00176 1.02105 1.04183 1.04408 1.06195 1.08145 1.08561 1.12782 1.15718 1.16804 1.21355 1.22284 1.23907 1.26492 1.36919 1.40434 1.44569 1.74575 22.36964 22.51126 22.52112 22.56493 22.64429 22.66105 22.68557 22.70224 22.75818 41.55535 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78234 -9.95251 -9.94746 -9.90745 -9.90685 -9.90342 -9.89126 -9.88599 -9.88276 -9.87168 -0.95504 -0.76307 -0.70152 -0.68548 -0.63513 -0.60881 -0.60199 -0.52220 -0.50442 -0.45579 -0.44807 -0.41865 -0.41541 -0.40303 -0.38111 -0.37315 -0.35842 -0.35284 -0.34030 -0.33675 -0.32284 -0.30544 -0.28733 -0.27930 -0.27496 -0.25915 -0.23249 -0.16500 -0.03846 0.04262 0.04785 0.08005 0.08714 0.10860 0.12183 0.13054 0.13604 0.14032 0.14409 0.14935 0.16132 0.16206 0.16922 0.17342 0.19159 0.19692 0.20487 0.21483 0.22269 0.22545 0.24237 0.25425 0.26424 0.26743 0.28267 0.28597 0.30429 0.30989 0.31527 0.33031 0.35279 0.35852 0.36973 0.37536 0.38823 0.39269 0.41132 0.42999 0.43819 0.46032 0.47292 0.49230 0.50291 0.52059 0.53794 0.55746 0.59303 0.62952 0.65436 0.68750 0.71313 0.73741 0.80270 0.82588 0.85249 0.87123 0.91271 0.92966 0.97787 0.98337 1.00176 1.02105 1.04183 1.04408 1.06195 1.08145 1.08561 1.12782 1.15718 1.16804 1.21355 1.22284 1.23907 1.26492 1.36919 1.40434 1.44569 1.74575 22.36964 22.51126 22.52112 22.56493 22.64429 22.66105 22.68557 22.70224 22.75818 41.55535 0.58057 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12421 0.01795 0.00056 0.01073 0.03391 -0.01445 -0.01416 -0.02555 0.02108 -0.01014 0.00261 0.00785 -0.00974 0.00885 -0.00429 0.00360 0.01410 -0.00162 -0.00400 0.00295 -0.01360 0.01897 0.01781 -0.01012 -0.00002 -0.02535 0.00510 0.00520 -0.00538 -0.00644 -0.05913 -0.00263 0.00296 -0.00755 -0.00219 0.00545 -0.00698 0.01477 0.00927 0.00612 0.00911 0.00094 -0.01068 0.00585 -0.00411 -0.00793 -0.01240 -0.00055 -0.01654 0.00334 0.00771 -0.00310 0.01327 -0.01355 -0.00138 0.00722 -0.00670 0.01311 0.01335 -0.00485 0.00231 -0.00493 -0.00170 -0.00275 0.00170 -0.00535 -0.00721 0.00298 0.00137 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6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13234 0.85939 0.94392 0.90808 0.99502 1.20032 1.22987 0.20962 0.37134 0.43099 1.17434 0.81415 0.72315 0.55573 0.83724 0.86139 0.90749 0.02652 0.01640 0.16026 1.17427 0.81414 0.72158 0.69093 0.90383 0.86333 0.90560 0.20025 0.10639 0.20707 1.17426 0.81416 0.72374 0.64646 0.88348 0.87949 0.91598 0.11591 0.13800 0.20840 1.17447 0.81403 0.76396 0.33708 0.89494 0.91186 0.75606 -0.22115 -0.20765 0.15365 1.17452 0.81402 0.77208 0.33077 0.74649 0.94298 0.80725 -0.05768 -0.03091 0.19254 1.17426 0.81431 0.72436 0.70736 0.90905 0.88295 0.91126 0.21755 0.16867 0.22005 1.17430 0.81401 0.74036 0.58920 0.90474 0.92082 0.81670 0.11848 0.18338 0.27800 1.17438 0.81424 0.74334 0.65399 0.92791 0.91483 0.78502 0.29062 0.17781 0.31352 1.17436 0.81432 0.74827 0.67791 0.87723 0.84957 0.90510 0.16050 0.12848 0.17462 0.51527 0.24993 0.51107 0.26854 0.50947 0.27291 0.50943 0.28206 0.51332 0.27075 0.51094 0.27609 0.50999 0.28349 0.51085 0.26666 0.51077 0.24435 0.51373 0.27180 0.51335 0.26527 0.51302 0.24635 0.51415 0.27406 0.51221 0.27023 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 O C C C C C C C C C H H H H H H H H H H H H H H -0.280890 -0.076654 -0.587385 -0.499868 0.622752 0.307944 -0.729829 -0.539989 -0.795656 -0.510348 0.234807 0.220394 0.217615 0.208504 0.215927 0.212966 0.206513 0.222485 0.244882 0.214473 0.221379 0.240628 0.211791 0.217558 0.00000 2.17650594e-01 -1.08024320e+00 4.40608980e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5532 -2.7457 1.1199 3.0165 -56.8315 -61.2988 -63.4235 -2.9560 2.7782 -0.7275 3.6865 -0.7809 -2.9056 -2.9560 2.7782 -0.7275 26.6371 -4.4990 -11.1605 10.2157 -15.4283 3.3512 6.4421 -9.2199 -10.6385 -1.0098 -1188.1159 -913.9381 -127.9957 5.9150 3.2581 49.6189 29.5618 -24.6844 39.4355 -381.4659 -249.4564 -190.0587 13.6059 -7.5128 22.6661 0 -425.9611597 5.51E-9 3.689E-5 2.7407872,-0.5805684,-2.1602189,-2.1976968,2.0655086,-0.5408904 C01 [X(C9H14O1)] 0.2176506 -1.0802432 0.440609 @ -0.000034042 0.000088537 -0.000079776 0.000028559 -0.000029931 -0.000051351 -0.000015221 0.000039170 0.000037943 0.000049482 -0.000011994 0.000081612 -0.000038639 0.000052284 -0.000011078 -0.000030623 0.000032947 0.000039957 -0.000002924 0.000003140 0.000028766 0.000048228 -0.000077244 -0.000010347 0.000004030 -0.000026205 -0.000032573 -0.000051320 -0.000109450 0.000072666 -0.000035428 -0.000011935 0.000032842 -0.000023380 0.000010220 -0.000031108 -0.000020460 0.000030562 -0.000051854 0.000006317 -0.000008068 -0.000022713 0.000017557 -0.000007432 0.000007896 -0.000000849 0.000001479 0.000020465 -0.000004625 -0.000010063 -0.000022926 0.000023992 -0.000009303 0.000005086 -0.000028004 -0.000007632 0.000019735 0.000009750 -0.000000142 0.000006878 -0.000026434 -0.000014175 -0.000009504 0.000033798 -0.000028641 0.000028900 0.000050009 0.000057506 -0.000016701 0.000040227 0.000036370 -0.000042814 124.09570000000001 AuxInfo=1/0/N:9,7,10,3,8,4,5,2,6,1/CRV:1.3,5.3,7.3,9.3/rA:24OCCCC3C3CC3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s2;s5s6;s5;s1;s2;s4;s4;s3;s3;s7;s7;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000144366 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:9,7,10,3,8,4,5,2,6,1/CRV:1.3,5.3,7.3,9.3/rA:24OCCCC3C3CC3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s2;s5s6;s5;s1;s2;s4;s4;s3;s3;s7;s7;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30133.inp" -scrdir="/scratch/" chk=000144366-Freq.chk nprocshared=4 mem=7GB #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 000144366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000169 0.000055 0.130423 0.026911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.772083e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 526.9838440382 128 296 128 38 38 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 24 24 24 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 0 124.09570000000001 AuxInfo=1/0/N:9,7,10,3,8,4,5,2,6,1/CRV:1.3,5.3,7.3,9.3/rA:24OCCCC3C3CC3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s2;s5s6;s5;s1;s2;s4;s4;s3;s3;s7;s7;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.823679 0.000000 4.293671 1.549431 0.000000 2.532972 1.553191 2.542663 0.000000 3.749539 2.552557 1.526934 2.988475 0.000000 1.413417 2.539918 2.880740 1.518359 2.484834 0.000000 5.067250 1.542268 2.559249 2.552092 3.920979 3.897338 0.000000 2.374378 2.885202 2.537935 2.541670 1.465060 1.369486 4.383341 0.000000 4.851581 3.768975 2.532385 4.354140 1.368646 3.730702 5.025154 2.479406 0.000000 1.467961 4.463309 5.149914 2.936007 4.916512 2.467961 5.383442 3.660194 6.115463 0.000000 3.992495 1.109513 2.162543 2.160764 2.771534 2.836378 2.170654 3.058625 3.826328 4.798982 0.000000 2.688674 2.180711 3.490129 1.108755 3.927510 2.162149 2.844059 3.347345 5.264661 2.807079 2.421660 0.000000 3.000535 2.188996 2.912113 1.111640 3.541292 2.175553 2.702760 3.167393 4.885522 2.991978 3.075704 1.778606 0.000000 4.552950 2.171571 1.111608 2.790666 2.163474 3.207008 2.785450 2.993482 3.076271 5.201224 3.075400 3.830939 2.718615 0.000000 5.328126 2.192008 1.105955 3.507821 2.172529 3.919686 2.781478 3.446101 2.670243 6.219844 2.519340 4.337733 3.890878 1.780128 0.000000 5.198931 2.202177 3.528278 2.784333 4.746574 4.240577 1.106368 4.968716 5.916378 5.320686 2.542230 2.631094 2.962889 3.795046 3.809985 0.000000 5.336573 2.195854 2.811611 2.846891 4.236882 4.189820 1.107453 4.700176 5.339341 5.483240 3.099822 3.296051 2.547934 2.579633 3.114800 1.789618 0.000000 5.968893 2.196402 2.828947 3.519301 4.242443 4.724873 1.105685 4.980692 5.126774 6.413576 2.507840 3.821827 3.756048 3.171370 2.598034 1.787001 1.787281 0.000000 2.555316 3.964846 3.539334 3.523077 2.214575 2.124369 5.474837 1.096134 2.730895 3.936130 4.023360 4.215500 4.110541 3.951375 4.356968 6.030568 5.788136 6.050125 0.000000 5.847948 4.147124 2.773849 5.014516 2.155468 4.636069 5.167541 3.482940 1.095759 7.056593 4.213417 5.933817 5.482983 3.255678 2.477621 6.140534 5.451342 5.051751 3.823659 0.000000 4.978872 4.651867 3.539858 5.015263 2.154992 4.099340 6.005647 2.736320 1.096465 6.328744 4.620618 5.874151 5.580308 4.038425 3.758279 6.837158 6.334919 6.163161 2.530115 1.867978 0.000000 2.050809 5.475506 6.146521 3.978218 5.758119 3.342887 6.431630 4.395034 6.868407 1.100375 5.699926 3.743997 4.091721 6.239813 7.209284 6.309885 6.570794 7.448821 4.440807 7.865771 6.942042 0.000000 2.148170 4.215886 5.196225 2.717274 5.235419 2.799732 4.903984 4.140628 6.524348 1.106734 4.513782 2.219042 2.784298 5.296110 6.206621 4.639072 5.058178 5.954704 4.615352 7.387339 6.872856 1.799144 0.000000 2.134410 4.676070 5.173798 3.161893 5.025266 2.798300 5.485844 3.881195 6.211112 1.107674 5.232346 3.291334 2.841246 4.988640 6.272113 5.532840 5.363967 6.542556 4.188799 7.107864 6.462304 1.804477 1.806635 0.000000 C9H14O 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 0 124.09570000000001 AuxInfo=1/0/N:9,7,10,3,8,4,5,2,6,1/CRV:1.3,5.3,7.3,9.3/rA:24OCCCC3C3CC3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s2;s5s6;s5;s1;s2;s4;s4;s3;s3;s7;s7;s7;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6433396 1.0379048 0.6616570 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= 3916 NPrTT= 19558 LenC2= 3780 LenP2D= 13343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.35D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -425.730364069059 -425.782264439618 -0.051900370560 -425.903940808172 -0.121676368553 -425.483018500185 0.420922307986 -425.909927465383 -0.426908965198 -425.960376803569 -0.050449338186 -425.961024228943 -0.000647425374 -425.961098085283 -0.000073856340 -425.961116658884 -0.000018573601 -425.961150239183 -0.000033580300 -425.961149809490 0.000000429694 -425.961150383011 -0.000000573521 -425.961150394286 -0.000000011276 -425.961150403405 -0.000000009119 -425.961150403866 -0.000000000461 -425.961150403902 -0.000000000035 -425.961150403905 -0.000000000004 -425.961150404 17 4.237158231100e+02 -2.044665786845e+03 6.680049692930e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35173421. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.56D-15 1.33D-09 XBig12= 3.39D+02 1.64D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.56D-15 1.33D-09 XBig12= 1.19D+02 2.03D+00. 72 vectors produced by pass 2 Test12= 4.56D-15 1.33D-09 XBig12= 5.97D-01 9.11D-02. 72 vectors produced by pass 3 Test12= 4.56D-15 1.33D-09 XBig12= 1.52D-04 1.40D-03. 31 vectors produced by pass 4 Test12= 4.56D-15 1.33D-09 XBig12= 7.34D-09 6.83D-06. 3 vectors produced by pass 5 Test12= 4.56D-15 1.33D-09 XBig12= 2.19D-13 4.44D-08. 1 vectors produced by pass 6 Test12= 4.56D-15 1.33D-09 XBig12= 1.66D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 323 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.027 -24.138 114.409 0.167 2.592 65.037 268.374 -81.015 199.609 1.330 7.316 108.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT746.400S 2017-07-19T03:19:46.000+02:00 -18.78234 -9.95252 -9.94746 -9.90744 -9.90684 -9.90343 -9.89126 -9.88598 -9.88277 -9.87169 -0.95504 -0.76306 -0.70152 -0.68549 -0.63513 -0.60881 -0.60199 -0.52219 -0.50442 -0.45579 -0.44807 -0.41865 -0.41541 -0.40303 -0.38111 -0.37315 -0.35842 -0.35284 -0.34030 -0.33675 -0.32284 -0.30544 -0.28732 -0.27930 -0.27496 -0.25915 -0.23249 -0.16501 -0.03846 0.04263 0.04785 0.08005 0.08714 0.10860 0.12183 0.13055 0.13604 0.14032 0.14410 0.14935 0.16133 0.16206 0.16922 0.17343 0.19159 0.19692 0.20487 0.21483 0.22268 0.22546 0.24238 0.25425 0.26424 0.26744 0.28267 0.28597 0.30428 0.30989 0.31526 0.33033 0.35279 0.35852 0.36975 0.37537 0.38823 0.39269 0.41133 0.42999 0.43820 0.46033 0.47291 0.49228 0.50292 0.52061 0.53794 0.55746 0.59304 0.62954 0.65436 0.68749 0.71309 0.73743 0.80268 0.82589 0.85248 0.87124 0.91269 0.92966 0.97786 0.98338 1.00176 1.02105 1.04181 1.04409 1.06195 1.08145 1.08562 1.12782 1.15716 1.16805 1.21357 1.22284 1.23907 1.26492 1.36919 1.40434 1.44569 1.74575 22.36964 22.51126 22.52112 22.56494 22.64430 22.66106 22.68558 22.70223 22.75817 41.55535 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 O C C C C C C C C C H H H H H H H H H H H H H H -0.280900 -0.076211 -0.587511 -0.499871 0.622754 0.307894 -0.729901 -0.540024 -0.795629 -0.510302 0.234707 0.220372 0.217612 0.208498 0.215913 0.212959 0.206499 0.222473 0.244894 0.214466 0.221369 0.240615 0.211782 0.217543 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.280900 0.158496 -0.163100 -0.061887 0.622754 0.307894 -0.087970 -0.295131 -0.359794 0.159638 0.00000 -4.43422699e-01 1.05041729e+00 3.28750609e-01 1.40027129e+02 -2.41375639e+01 1.14409453e+02 1.67407440e-01 2.59201770e+00 6.50368412e+01 -14.5256 -8.4886 -0.0006 0.0007 0.0008 5.4209 48.4189 101.3225 126.1266 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 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 48.4126 101.3178 126.0997 150.8232 188.2788 199.5402 212.6869 273.4595 346.7465 392.6461 409.7418 430.8583 479.2675 493.4985 551.0333 581.7274 686.6249 835.6770 853.0047 866.9543 875.6992 883.8812 918.5298 929.0835 949.7807 975.7103 1008.4360 1071.5785 1089.7931 1105.5752 1119.3208 1146.1599 1164.6588 1177.2957 1251.2407 1269.8502 1276.4081 1316.9669 1337.6592 1339.4093 1360.6649 1385.9812 1435.5208 1438.9269 1443.9260 1455.3972 1464.8681 1471.2361 1474.1426 1475.4069 1618.6516 1657.3425 2944.5966 2949.4461 2960.7465 2966.7066 2980.8131 3009.2865 3037.3879 3047.4723 3060.9701 3069.0235 3091.8356 3117.9475 3138.3846 3195.1418 2.1435 2.2112 2.2330 1.8265 1.9718 1.0454 3.5275 2.5354 2.9662 3.1671 2.4456 2.9600 2.8515 2.9773 3.2869 3.6893 1.0709 3.0122 2.2982 1.9176 1.4402 2.0302 1.4615 2.3113 1.9600 1.7346 1.8063 2.1210 2.1240 1.2550 1.9336 1.1814 1.9366 2.1594 1.3067 1.2584 1.2737 1.8017 1.3758 2.1817 2.8469 1.2195 1.2355 1.1549 1.0983 1.0916 1.0529 1.0526 1.0510 1.0521 5.0314 7.0182 1.0617 1.0664 1.0340 1.0369 1.0812 1.0962 1.0959 1.1031 1.0991 1.0990 1.0611 1.0995 1.0911 1.1141 0.0030 0.0134 0.0209 0.0245 0.0412 0.0245 0.0940 0.1117 0.2101 0.2877 0.2419 0.3237 0.3859 0.4272 0.5880 0.7356 0.2975 1.2394 0.9853 0.8492 0.6507 0.9345 0.7265 1.1755 1.0417 0.9730 1.0823 1.4350 1.4862 0.9038 1.4274 0.9144 1.5477 1.7634 1.2053 1.1956 1.2226 1.8411 1.4504 2.3061 3.1054 1.3803 1.5001 1.4089 1.3492 1.3623 1.3312 1.3424 1.3457 1.3493 7.7668 11.3580 5.4235 5.4657 5.3404 5.3769 5.6599 5.8488 5.9566 6.0362 6.0677 6.0990 5.9762 6.2979 6.3316 6.7013 8.7132 0.4143 1.0560 1.7082 1.2950 0.0380 4.4033 0.2596 4.1016 4.4148 1.4200 0.2183 2.5507 5.3920 11.0633 11.4121 2.4197 5.4491 9.1935 1.9480 1.0711 9.1324 102.6668 4.6306 3.7982 13.9007 18.1863 17.7321 1.4870 7.9407 84.0892 3.8258 2.4459 152.5549 1.7642 2.2596 1.5261 40.1960 0.7754 2.8891 69.2020 11.8005 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