Gaussian 09 GINC-KIMIK2024 CBGUSER 000278342 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 136.0618 0 1 AuxInfo=1/0/N:8,5,6,7,9,10,1,3,2,4/E:(5,6)(7,9)(8,10)/CRV:3.3,4.3,5.3,6.3,8.1,10.1/rA:18OOO1O1CC3C3CC3C3HHHHHHHH/rB:;;;;s5;s6;s5;s1s3s7;s2s4s7;s5;s5;s6;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23264.inp" -scrdir="/scratch/" chk=000278342.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000278342 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 8 8 9 17 10 18 9 10 6 8 11 12 7 13 9 10 14 15 16 1.373 0.9978 1.3752 0.9968 1.2104 1.2065 1.4949 1.5286 1.1109 1.1135 1.3478 1.1007 1.4759 1.4838 1.0967 1.1021 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 6 6 6 8 8 11 5 5 7 6 6 9 5 5 5 14 14 15 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 17 18 8 11 12 11 12 12 7 13 13 9 10 10 14 15 16 15 16 16 3 7 7 4 7 7 112.3167 112.4474 110.5088 110.5555 110.7778 109.898 109.7827 105.1917 124.2108 116.0886 119.6966 119.8108 122.0297 118.1498 111.0214 111.6253 111.9799 107.2173 107.4697 107.2805 120.1322 111.6811 128.1854 120.3633 110.0815 129.4911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 18 8 8 11 11 12 12 6 6 6 11 11 11 12 12 12 5 5 13 13 6 6 10 10 6 6 9 9 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 10 10 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 3 7 4 7 7 13 7 13 7 13 14 15 16 14 15 16 14 15 16 9 10 9 10 1 3 1 3 2 4 2 4 -0.314 -179.9267 -4.8767 177.7661 78.0329 -101.2306 -160.0727 20.6637 -43.8658 136.8706 -179.9857 -60.4175 59.8871 57.7335 177.3017 -62.3936 -57.5029 62.0653 -177.63 -179.9466 -1.1003 -0.708 178.1382 175.3514 -4.2224 -3.5392 176.8869 94.3016 -82.7434 -86.8338 96.1212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2806 LenP2D= 10129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.32D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00220 0.00368 0.01045 0.01620 0.01802 0.02020 0.02059 0.02835 0.04332 0.05451 0.05530 0.05683 0.05734 0.06945 0.08645 0.12382 0.13684 0.15178 0.15926 0.16010 0.16231 0.16333 0.18975 0.19933 0.23557 0.24337 0.25258 0.25599 0.26654 0.29052 0.30220 0.32269 0.32472 0.33201 0.33519 0.33765 0.34065 0.34145 0.34965 0.38340 0.47942 0.48267 0.48454 0.51003 0.57145 0.80551 1.00627 RFO step: Lambda=-2.73686177D-07. 1 2 3 0.00197794 0.00000189 0.00000000 0.00000165 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.64106 1.88048 2.64025 1.88211 2.37048 2.37067 2.84126 2.94402 2.09398 2.08243 2.58921 2.08075 2.82188 2.82492 2.08666 2.08434 2.08846 1.90317 1.90353 1.93110 1.89349 1.94852 1.89741 1.90047 1.89179 2.23068 2.03501 2.01737 2.05723 2.12241 2.10338 1.91775 1.92202 1.94806 1.89213 1.88698 1.89565 2.13115 1.95636 2.19403 2.12947 1.95231 2.20007 -0.04782 -3.13105 -0.08178 3.11227 1.86084 -1.26290 -2.34233 0.81712 -0.25876 2.90068 3.06930 -1.13080 0.97614 0.99165 3.07474 -1.10150 -1.06616 1.01693 3.12387 -3.09911 0.02275 0.02478 -3.13655 2.77546 -0.30526 -0.34663 2.85585 2.33138 -0.75519 -0.83047 2.36616 -0.00003 0.00000 -0.00011 -0.00001 0.00011 0.00014 0.00001 -0.00005 0.00001 0.00000 0.00006 0.00001 0.00006 0.00005 0.00001 0.00001 0.00002 -0.00002 0.00002 0.00007 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00009 -0.00004 -0.00006 -0.00010 -0.00005 0.00014 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00005 0.00002 0.00006 -0.00008 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00001 -0.00030 -0.00007 0.00014 0.00017 0.00004 -0.00009 -0.00001 0.00001 0.00012 0.00006 0.00034 0.00030 0.00008 0.00004 0.00008 -0.00009 0.00033 0.00024 -0.00040 -0.00002 0.00013 -0.00011 0.00016 0.00071 -0.00038 -0.00033 -0.00051 -0.00054 0.00105 0.00006 -0.00001 0.00005 0.00003 -0.00008 -0.00005 0.00002 0.00027 -0.00029 0.00028 0.00023 -0.00051 0.00034 0.00036 0.00025 0.00045 -0.00062 -0.00091 -0.00057 -0.00086 -0.00064 -0.00093 -0.00098 -0.00091 -0.00095 -0.00071 -0.00064 -0.00068 -0.00092 -0.00085 -0.00089 -0.00022 -0.00005 0.00007 0.00023 0.00114 0.00115 0.00099 0.00100 0.00173 0.00191 0.00189 0.00207 -0.00014 0.00000 -0.00013 0.00003 0.00006 0.00009 0.00001 -0.00011 0.00001 0.00003 0.00008 0.00000 -0.00012 -0.00014 -0.00003 0.00000 -0.00001 -0.00013 -0.00009 0.00011 -0.00007 -0.00012 0.00000 0.00005 0.00002 -0.00007 0.00017 -0.00011 -0.00006 0.00004 0.00003 -0.00012 0.00011 -0.00001 0.00007 0.00000 -0.00004 0.00002 0.00002 -0.00002 -0.00014 0.00025 -0.00011 0.00026 -0.00009 0.00053 0.00045 -0.00141 -0.00108 -0.00139 -0.00105 -0.00148 -0.00115 0.00041 0.00048 0.00049 0.00043 0.00050 0.00051 0.00037 0.00044 0.00046 -0.00001 0.00015 -0.00034 -0.00018 0.00055 0.00018 0.00039 0.00002 -0.00011 -0.00019 0.00005 -0.00003 -0.00007 0.00001 -0.00043 -0.00004 0.00020 0.00026 0.00005 -0.00020 0.00000 0.00003 0.00020 0.00007 0.00022 0.00017 0.00005 0.00004 0.00007 -0.00021 0.00024 0.00035 -0.00047 -0.00014 0.00013 -0.00005 0.00018 0.00064 -0.00021 -0.00044 -0.00057 -0.00050 0.00108 -0.00006 0.00009 0.00004 0.00010 -0.00008 -0.00009 0.00004 0.00029 -0.00031 0.00014 0.00048 -0.00062 0.00060 0.00027 0.00077 0.00090 -0.00203 -0.00199 -0.00195 -0.00191 -0.00212 -0.00208 -0.00057 -0.00043 -0.00045 -0.00028 -0.00015 -0.00017 -0.00054 -0.00041 -0.00043 -0.00023 0.00010 -0.00027 0.00006 0.00169 0.00133 0.00139 0.00103 0.00162 0.00172 0.00194 0.00204 2.64099 1.88049 2.63982 1.88207 2.37069 2.37093 2.84131 2.94382 2.09397 2.08247 2.58941 2.08082 2.82210 2.82508 2.08671 2.08438 2.08853 1.90296 1.90377 1.93146 1.89302 1.94839 1.89754 1.90041 1.89197 2.23132 2.03480 2.01693 2.05665 2.12191 2.10446 1.91769 1.92212 1.94809 1.89223 1.88690 1.89557 2.13119 1.95665 2.19372 2.12961 1.95278 2.19945 -0.04722 -3.13078 -0.08101 3.11317 1.85881 -1.26489 -2.34428 0.81521 -0.26088 2.89861 3.06873 -1.13123 0.97569 0.99136 3.07459 -1.10167 -1.06670 1.01652 3.12344 -3.09934 0.02285 0.02451 -3.13649 2.77715 -0.30392 -0.34524 2.85687 2.33300 -0.75347 -0.82853 2.36819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000042 0.005703 0.001978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.081753e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 8 8 9 17 10 18 9 10 6 8 11 12 7 13 9 10 14 15 16 1.3976 0.9951 1.3972 0.996 1.2544 1.2545 1.5035 1.5579 1.1081 1.102 1.3702 1.1011 1.4933 1.4949 1.1042 1.103 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 9 10 6 6 6 8 8 11 5 5 7 6 6 9 5 5 5 14 14 15 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 17 18 8 11 12 11 12 12 7 13 13 9 10 10 14 15 16 15 16 16 3 7 7 4 7 7 109.0436 109.064 110.6442 108.4891 111.6422 108.7137 108.8887 108.3917 127.8085 116.5976 115.5868 117.8705 121.6049 120.5148 109.8791 110.1239 111.6154 108.4113 108.1158 108.6129 122.1057 112.0912 125.7088 122.0098 111.8589 126.0546 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 17 17 18 18 8 8 11 11 12 12 6 6 6 11 11 11 12 12 12 5 5 13 13 6 6 10 10 6 6 9 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 9 9 10 10 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 3 7 4 7 7 13 7 13 7 13 14 15 16 14 15 16 14 15 16 9 10 9 10 1 3 1 3 2 4 2 -2.7396 -179.396 -4.6857 178.3201 106.6183 -72.3587 -134.2056 46.8174 -14.8261 166.1969 175.8577 -64.7901 55.9288 56.8173 176.1695 -63.1116 -61.0864 58.2658 178.9847 -177.5659 1.3033 1.42 -179.7108 159.0219 -17.4899 -19.8602 163.628 133.5782 -43.269 -47.5821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.0618 AuxInfo=1/0/N:8,5,6,7,9,10,1,3,2,4/E:(5,6)(7,9)(8,10)/CRV:3.3,4.3,5.3,6.3,8.1,10.1/rA:18OOO1O1CC3C3CC3C3HHHHHHHH/rB:;;;;s5;s6;s5;s1s3s7;s2s4s7;s5;s5;s6;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.192248 0.000000 2.240286 4.287061 0.000000 3.312521 2.241423 4.547287 0.000000 4.869592 3.560512 4.398104 3.494553 0.000000 3.606818 3.213775 2.903439 3.271119 1.494934 0.000000 2.358135 2.343963 2.419109 2.436043 2.513353 1.347770 0.000000 5.391443 4.291894 5.155683 3.368539 1.528554 2.484445 3.225595 0.000000 1.373040 3.195414 1.210402 3.392020 3.856512 2.443873 1.475891 4.538744 0.000000 2.684569 1.375182 3.695087 1.206465 2.975421 2.477812 1.483835 3.380332 2.538974 0.000000 5.723589 4.472219 4.894479 4.604580 1.110927 2.152957 3.389455 2.174058 4.579468 4.028820 0.000000 5.017374 2.979084 4.895183 3.339030 1.113524 2.157732 2.768283 2.174526 4.189677 2.779161 1.767039 0.000000 3.985649 4.169174 2.613239 4.276027 2.212164 1.100720 2.120839 3.146593 2.646791 3.476150 2.397368 3.033039 0.000000 6.399436 4.919246 6.215578 4.058131 2.177613 3.443390 4.212588 1.096728 5.582988 4.177387 2.507536 2.505598 4.080624 0.000000 4.916933 3.863635 5.116200 2.474708 2.189233 2.763661 3.027683 1.102087 4.313918 2.808305 3.102899 2.546603 3.603901 1.770013 0.000000 5.638982 5.108369 5.118260 4.024163 2.189393 2.762383 3.607540 1.096505 4.696474 4.052178 2.551361 3.102238 3.089832 1.768377 1.770552 0.000000 0.997754 4.105289 2.362784 4.266323 5.747438 4.399156 3.246798 6.283711 1.980194 3.681840 6.536814 5.948394 4.597300 7.318065 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 1.13230 0.85945 0.94923 0.87983 1.03161 1.20083 1.23607 0.24754 0.41213 0.47741 1.13234 0.85939 0.95399 0.87431 1.25777 1.03096 1.17096 0.50129 0.23878 0.38349 1.13245 0.85923 0.97406 0.82812 1.24611 1.09850 1.06687 0.39712 0.23439 0.37475 1.13246 0.85919 0.97510 0.84212 1.02389 1.24697 1.13593 0.33316 0.36878 0.27992 1.17422 0.81426 0.72455 0.64416 0.86451 0.93287 0.89416 0.08826 0.18278 0.11984 1.17450 0.81394 0.76441 0.54720 0.91125 0.95166 0.69863 0.04567 0.15476 0.17894 1.17424 0.81399 0.75775 0.36379 0.90221 0.89591 0.85557 -0.02207 -0.18870 0.20144 1.17421 0.81438 0.72591 0.68559 0.91101 0.93691 0.87339 0.19804 0.23574 0.13589 1.17453 0.81389 0.80964 0.18314 0.89536 0.83790 0.75639 0.16081 0.11127 0.15918 1.17454 0.81380 0.80639 0.26664 0.75399 0.91642 0.80955 0.16539 0.14264 0.08577 0.51117 0.27095 0.50764 0.26426 0.50874 0.21881 0.51372 0.26239 0.50914 0.22544 0.51355 0.26198 0.46806 0.14314 0.47050 0.14868 -0.9631 0.7022 1.1051 1.6254 -49.5170 -57.7545 -61.8109 5.7895 -5.2129 4.0985 6.8438 -1.3937 -5.4501 5.7895 -5.2129 4.0985 42.2941 45.6417 21.3199 -9.5591 7.6600 -3.0219 8.7924 -3.4395 21.4659 -0.3962 -923.9624 -509.1160 -226.0244 15.4714 -26.7040 50.2323 44.9079 18.7552 17.7193 -315.2735 -205.2858 -136.6390 7.3272 3.8931 1.5273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:8,5,6,7,9,10,1,3,2,4/E:(5,6)(7,9)(8,10)/CRV:3.3,4.3,5.3,6.3,8.1,10.1/rA:18OOO1O1CC3C3CC3C3HHHHHHHH/rB:;;;;s5;s6;s5;s1s3s7;s2s4s7;s5;s5;s6;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.848742 0.000000 2.321708 4.079653 0.000000 3.801493 2.320336 4.824867 0.000000 4.948717 4.221708 4.389107 3.112359 0.000000 3.625676 3.549547 2.892195 3.062153 1.503532 0.000000 2.398516 2.396242 2.447451 2.452737 2.581406 1.370151 0.000000 5.662509 5.330469 5.181218 3.700530 1.557909 2.517807 3.545106 0.000000 1.397591 2.962627 1.254406 3.673667 3.902128 2.453588 1.493274 4.730173 0.000000 2.813414 1.397159 3.757686 1.254502 3.076567 2.501749 1.494881 4.004990 2.594504 0.000000 5.702020 4.912633 4.782626 4.094779 1.108084 2.131934 3.335393 2.182351 4.519816 3.945129 0.000000 5.080747 3.751980 4.945148 2.478869 1.101976 2.167276 2.763891 2.180133 4.234993 2.688399 1.792409 0.000000 3.895728 4.394547 2.495971 4.118319 2.226078 1.101088 2.095905 2.950546 2.564837 3.471033 2.484015 3.122712 0.000000 6.687296 6.055049 6.231049 4.290475 2.194601 3.470022 4.501896 1.104213 5.768992 4.771777 2.495173 2.522525 3.919312 0.000000 5.314561 5.096336 5.244810 3.201135 2.196829 2.810578 3.468626 1.102986 4.617294 3.706294 3.098458 2.507351 3.382932 1.790306 0.000000 5.870358 5.997859 5.048173 4.565658 2.217424 2.764260 3.915739 1.105166 4.841259 4.689156 2.562553 3.110548 2.769914 1.788737 1.793349 0.000000 0.995109 3.705622 2.392565 4.794559 5.780536 4.376712 3.258571 6.464299 1.962416 3.798150 6.467993 5.998672 4.448629 7.519988 6.141601 6.554481 0.000000 3.598803 0.995970 5.050294 2.391970 4.796055 4.343975 3.258220 5.819839 3.897533 1.962912 5.519838 4.140573 5.269183 6.438079 5.494150 6.596750 4.436600 0.000000 1.6600692 1.0036451 0.7017712 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2788 LenP2D= 9964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.50D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -533.389259675788 -533.477313574596 -0.088053898808 -533.541762749093 -0.064449174498 -533.029499096963 0.512263652131 -533.639950304795 -0.610451207833 -533.671317215649 -0.031366910854 -533.681739109983 -0.010421894334 -533.681987686697 -0.000248576714 -533.681993984960 -0.000006298263 -533.682003265723 -0.000009280763 -533.682000803795 0.000002461928 -533.682000858623 -0.000000054828 -533.682000867039 -0.000000008416 -533.682000910177 -0.000000043137 -533.682000915972 -0.000000005795 -533.682000916146 -0.000000000174 -533.682000916159 -0.000000000013 -533.682000916169 -0.000000000010 -533.682000916 18 5.319021134720e+02 -2.320968185887e+03 7.206658618582e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24053858. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.78906506e-01 2.76265301e-01 4.34784230e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.011478525 0.027463401 -0.009827458 0.010597736 0.007691757 0.026723849 0.014644578 -0.067359915 0.012508804 -0.026157025 0.023139819 -0.061736137 -0.006330379 0.002451048 0.015933080 -0.007676005 -0.013169677 0.008780374 0.008679664 -0.003317088 -0.005222633 -0.007921820 0.005345619 -0.011327611 -0.012239315 0.037716457 -0.007012700 0.016263623 -0.013070969 0.041273649 0.002556428 0.000787056 -0.003025428 0.001317987 -0.001350616 -0.003778926 0.005339303 0.002257010 -0.002302430 -0.005438308 0.000660529 0.002106860 0.001170371 0.000152908 0.000271669 0.000254133 -0.005364045 -0.002153573 -0.005619787 -0.001469332 0.002116318 -0.000919707 -0.002563962 -0.003327708 0.067359915 0.017590874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -533.695166768495 -533.695280756707 -0.000113988213 -533.695279136440 0.000001620267 -533.695281610966 -0.000002474526 -533.695365584193 -0.000083973227 -533.695364796667 0.000000787526 -533.695365778211 -0.000000981544 -533.695365772110 0.000000006101 -533.695365789260 -0.000000017150 -533.695365789646 -0.000000000386 -533.695365789784 -0.000000000138 -533.695365789787 -0.000000000003 -533.695365789791 -0.000000000003 -533.695365790 13 5.313106592220e+02 -2.296504501344e+03 7.088655199792e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24051147. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 -18.817037 -18.816830 -18.775959 -18.771815 -10.051459 -10.048782 -9.950109 -9.949201 -9.917483 -9.898521 -1.027693 -1.021176 -0.944255 -0.942085 -0.770876 -0.707608 -0.628998 -0.600131 -0.566745 -0.513828 -0.486992 -0.442793 -0.424146 -0.417356 -0.406273 -0.398162 -0.387243 -0.373059 -0.356031 -0.351507 -0.337265 -0.321051 -0.312718 -0.284251 -0.278648 -0.263108 -0.251304 -0.231222 -0.106392 -0.065457 0.013180 0.032576 0.045913 0.092187 0.099779 0.114758 0.130765 0.142198 0.156835 0.163912 0.167806 0.179915 0.189403 0.204889 0.215696 0.243696 0.254070 0.259145 0.264914 0.280895 0.306886 0.324053 0.332854 0.343509 0.361416 0.377051 0.384564 0.402822 0.423135 0.435862 0.448156 0.454533 0.477003 0.511388 0.559439 0.592112 0.598800 0.600872 0.619494 0.629829 0.702839 0.726513 0.736594 0.763164 0.796296 0.800260 0.830717 0.840943 0.852826 0.880027 0.951560 0.978886 0.985011 1.021191 1.063685 1.076006 1.078104 1.085615 1.113580 1.136043 1.308956 1.339518 1.551231 1.557330 1.698541 1.713209 22.279117 22.494804 22.518759 22.562040 22.631876 22.695792 41.437634 41.446239 41.531594 41.537870 29.115948 29.115941 29.117054 29.117186 15.956747 15.957267 15.953393 15.955582 15.957348 15.957930 2.477498 2.540206 2.844853 2.854360 1.603711 1.491096 1.596358 1.943540 1.550218 1.590449 1.667535 1.463082 2.330307 2.022818 1.324603 1.729288 1.716884 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 1.13237 0.85936 0.95560 0.89022 1.03494 1.19355 1.21520 0.25231 0.41510 0.46176 1.13238 0.85935 0.95671 0.89141 1.19407 1.04185 1.20475 0.41443 0.25327 0.44896 1.13254 0.85915 0.97689 0.85384 1.24400 1.05098 1.07854 0.42539 0.23496 0.38917 1.13255 0.85914 0.97627 0.86530 1.07143 1.23341 1.06571 0.30164 0.37371 0.36148 1.17424 0.81425 0.72502 0.65578 0.84743 0.94975 0.88518 0.08371 0.17835 0.12521 1.17456 0.81390 0.76712 0.55411 0.91773 0.95846 0.66110 0.00019 0.15192 0.18406 1.17431 0.81403 0.75452 0.41675 0.89969 0.88198 0.84175 -0.04739 -0.14135 0.23427 1.17427 0.81441 0.72722 0.68591 0.89727 0.92789 0.87195 0.18979 0.22185 0.15515 1.17464 0.81392 0.80839 0.22618 0.86697 0.83165 0.74193 0.14386 0.09746 0.15845 1.17464 0.81382 0.80291 0.29246 0.78437 0.90626 0.74544 0.10678 0.14573 0.13742 0.50934 0.27453 0.51113 0.24351 0.50903 0.22460 0.51016 0.26386 0.50877 0.24283 0.51060 0.27435 0.47259 0.14336 0.47271 0.14530 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C H H H H H H H H -0.410406 -0.397183 -0.245461 -0.240639 -0.438940 -0.183144 0.171444 -0.665712 0.136559 0.090166 0.216128 0.245358 0.266371 0.225984 0.248401 0.215045 0.384041 0.381989 0.00000 -2.39680221e-01 1.34776595e-01 1.34550344e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6092 0.3426 0.3420 0.7781 -51.0473 -59.0978 -58.7733 8.3984 -4.9852 4.3002 5.2589 -2.7917 -2.4672 8.3984 -4.9852 4.3002 34.5682 33.8768 4.5744 2.5968 -3.2988 -9.0525 6.4317 -0.5085 14.0741 2.5588 -1033.7974 -578.5744 -174.8455 -38.9476 -59.4264 42.4106 13.4097 -9.5372 -28.1721 -343.5235 -219.1140 -130.4526 -1.3013 0.1442 -16.8221 0 -533.6953658 5.517E-9 5.791E-5 3.9098273,-2.0755371,-1.8342902,6.2440417,-3.7063667,3.1970953 C01 [X(C6H8O4)] -0.2396802 0.1347766 0.1345503 @ -0.000001005 -0.000005817 0.000030968 -0.000084546 -0.000018200 -0.000089204 0.000008818 -0.000111843 0.000039666 -0.000119908 0.000037504 -0.000077706 -0.000091922 -0.000043666 -0.000097386 -0.000047962 0.000041782 0.000077023 0.000067989 0.000045874 -0.000046761 0.000031171 0.000048151 0.000082262 0.000027279 0.000041024 -0.000091225 0.000178580 0.000033755 0.000180224 0.000026746 -0.000022276 0.000005165 0.000014953 0.000005965 0.000006484 0.000010020 -0.000011508 -0.000004544 -0.000013068 0.000000691 0.000006374 -0.000003088 -0.000005425 -0.000024369 -0.000000449 -0.000012312 -0.000011784 -0.000008885 -0.000010315 -0.000002473 0.000005276 -0.000013384 0.000017286 136.0618 AuxInfo=1/0/N:8,5,6,7,9,10,1,3,2,4/E:(5,6)(7,9)(8,10)/CRV:3.3,4.3,5.3,6.3,8.1,10.1/rA:18OOO1O1CC3C3CC3C3HHHHHHHH/rB:;;;;s5;s6;s5;s1s3s7;s2s4s7;s5;s5;s6;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000278342 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.0618 0 1 AuxInfo=1/0/N:8,5,6,7,9,10,1,3,2,4/E:(5,6)(7,9)(8,10)/CRV:3.3,4.3,5.3,6.3,8.1,10.1/rA:18OOO1O1CC3C3CC3C3HHHHHHHH/rB:;;;;s5;s6;s5;s1s3s7;s2s4s7;s5;s5;s6;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3756.inp" -scrdir="/scratch/" chk=000278342-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 000278342 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000060 0.028238 0.010885 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.321590e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 522.6329709740 116 272 116 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:8,5,6,7,9,10,1,3,2,4/E:(5,6)(7,9)(8,10)/CRV:3.3,4.3,5.3,6.3,8.1,10.1/rA:18OOO1O1CC3C3CC3C3HHHHHHHH/rB:;;;;s5;s6;s5;s1s3s7;s2s4s7;s5;s5;s6;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.848742 0.000000 2.321708 4.079652 0.000000 3.801493 2.320336 4.824867 0.000000 4.948717 4.221708 4.389106 3.112359 0.000000 3.625676 3.549547 2.892195 3.062152 1.503531 0.000000 2.398516 2.396242 2.447450 2.452737 2.581406 1.370150 0.000000 5.662509 5.330470 5.181218 3.700530 1.557909 2.517807 3.545107 0.000000 1.397591 2.962627 1.254406 3.673667 3.902128 2.453588 1.493274 4.730173 0.000000 2.813414 1.397160 3.757686 1.254502 3.076566 2.501749 1.494881 4.004991 2.594505 0.000000 5.702020 4.912634 4.782626 4.094780 1.108085 2.131935 3.335393 2.182352 4.519816 3.945129 0.000000 5.080746 3.751981 4.945147 2.478869 1.101975 2.167276 2.763891 2.180133 4.234992 2.688398 1.792410 0.000000 3.895727 4.394547 2.495970 4.118318 2.226078 1.101088 2.095904 2.950547 2.564836 3.471032 2.484016 3.122712 0.000000 6.687296 6.055049 6.231049 4.290474 2.194601 3.470022 4.501895 1.104213 5.768991 4.771776 2.495172 2.522525 3.919312 0.000000 5.314560 5.096336 5.244809 3.201135 2.196829 2.810578 3.468626 1.102985 4.617293 3.706293 3.098458 2.507350 3.382932 1.790307 0.000000 5.870357 5.997859 5.048172 4.565658 2.217423 2.764259 3.915739 1.105167 4.841259 4.689156 2.562553 3.110547 2.769914 1.788737 1.793349 0.000000 0.995108 3.705621 2.392565 4.794558 5.780536 4.376712 3.258571 6.464299 1.962415 3.798150 6.467993 5.998671 4.448629 7.519987 6.141600 6.554480 0.000000 3.598803 0.995970 5.050293 2.391970 4.796055 4.343975 3.258219 5.819839 3.897532 1.962912 5.519838 4.140573 5.269182 6.438078 5.494150 6.596749 4.436600 0.000000 C6H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:8,5,6,7,9,10,1,3,2,4/E:(5,6)(7,9)(8,10)/CRV:3.3,4.3,5.3,6.3,8.1,10.1/rA:18OOO1O1CC3C3CC3C3HHHHHHHH/rB:;;;;s5;s6;s5;s1s3s7;s2s4s7;s5;s5;s6;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 1.6600694 1.0036450 0.7017712 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= 2926 NPrTT= 15112 LenC2= 2788 LenP2D= 9964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.50D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -533.397509811819 -533.475578141246 -0.078068329427 -533.509884280509 -0.034306139263 -533.055811445918 0.454072834591 -533.666972124496 -0.611160678578 -533.692027341042 -0.025055216546 -533.695186950880 -0.003159609838 -533.695306702943 -0.000119752063 -533.695318209246 -0.000011506303 -533.695324900845 -0.000006691599 -533.695365543429 -0.000040642584 -533.695365466533 0.000000076896 -533.695365603772 -0.000000137239 -533.695365615864 -0.000000012092 -533.695365625539 -0.000000009676 -533.695365625576 -0.000000000037 -533.695365625583 -0.000000000007 -533.695365625593 -0.000000000010 -533.695365626 18 5.313106612567e+02 -2.296504601723e+03 7.088656038672e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24051339. IVT= 60538 IEndB= 60538 NGot= 402653184 MDV= 379564356 LenX= 379564356 LenY= 379550459 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24043975. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.20D-15 1.75D-09 XBig12= 1.88D+02 7.66D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.20D-15 1.75D-09 XBig12= 7.59D+01 1.62D+00. 54 vectors produced by pass 2 Test12= 5.20D-15 1.75D-09 XBig12= 2.30D-01 6.88D-02. 54 vectors produced by pass 3 Test12= 5.20D-15 1.75D-09 XBig12= 2.00D-04 1.37D-03. 34 vectors produced by pass 4 Test12= 5.20D-15 1.75D-09 XBig12= 3.07D-08 1.73D-05. 5 vectors produced by pass 5 Test12= 5.20D-15 1.75D-09 XBig12= 3.01D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 5.20D-15 1.75D-09 XBig12= 7.69D-16 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 257 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.045 -3.835 82.388 -1.806 4.850 52.462 184.638 -9.420 155.596 0.323 25.160 91.021 (Enter /mnt/data/applications/G09/g09/l716.exe) PT391.600S 2018-03-25T14:27:38.000+02:00 -18.81703 -18.81683 -18.77595 -18.77181 -10.05146 -10.04878 -9.95011 -9.94920 -9.91749 -9.89852 -1.02769 -1.02117 -0.94425 -0.94208 -0.77088 -0.70761 -0.62900 -0.60013 -0.56675 -0.51383 -0.48699 -0.44279 -0.42415 -0.41735 -0.40627 -0.39816 -0.38724 -0.37306 -0.35603 -0.35151 -0.33726 -0.32105 -0.31272 -0.28425 -0.27865 -0.26311 -0.25130 -0.23122 -0.10639 -0.06546 0.01318 0.03258 0.04591 0.09219 0.09977 0.11476 0.13077 0.14220 0.15683 0.16391 0.16781 0.17992 0.18941 0.20489 0.21568 0.24372 0.25407 0.25917 0.26495 0.28091 0.30687 0.32408 0.33288 0.34351 0.36144 0.37704 0.38458 0.40280 0.42313 0.43587 0.44820 0.45453 0.47697 0.51135 0.55944 0.59212 0.59879 0.60087 0.61949 0.62982 0.70285 0.72652 0.73657 0.76316 0.79630 0.80025 0.83070 0.84095 0.85279 0.88002 0.95156 0.97889 0.98500 1.02118 1.06366 1.07601 1.07810 1.08562 1.11358 1.13603 1.30893 1.33952 1.55125 1.55733 1.69856 1.71321 22.27912 22.49481 22.51876 22.56204 22.63187 22.69579 41.43763 41.44624 41.53160 41.53787 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C H H H H H H H H -0.410405 -0.397202 -0.245484 -0.240642 -0.438983 -0.183135 0.171437 -0.665722 0.136615 0.090190 0.216162 0.245363 0.266343 0.225987 0.248407 0.215053 0.384025 0.381991 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O C C C C C C -0.026381 -0.015211 -0.245484 -0.240642 0.022542 0.083208 0.171437 0.023726 0.136615 0.090190 0.00000 2.19755212e-01 1.79726148e-01 -1.15037087e-01 1.06045436e+02 -3.83464719e+00 8.23877698e+01 -1.80641458e+00 4.85032411e+00 5.24618289e+01 -6.1819 -3.6219 -0.0010 -0.0009 -0.0009 6.6432 31.4919 43.9988 76.1157 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 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 31.4610 43.9894 76.1143 111.8943 182.8414 186.3704 227.3870 246.0748 371.9157 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