Gaussian 09 GINC-KIMIK2064 CBGUSER 000136444 EM64L-G09RevD.01 10-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 92.0523 0 1 AuxInfo=1/0/N:7,3,5,6,4,1,2/E:(3,4)(6,7)/rA:17OOCCCCCHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1483.inp" -scrdir="/scratch/" chk=000136444.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000136444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 (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 3 3 3 4 4 5 5 6 6 7 7 7 4 5 4 6 5 6 8 9 7 10 11 12 13 14 15 16 17 1.4302 1.4273 1.4302 1.4272 1.5229 1.523 1.0971 1.0942 1.5191 1.0979 1.0962 1.0944 1.0944 1.0963 1.0946 1.0961 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 5 6 6 8 1 1 1 2 2 7 1 1 1 3 3 11 2 2 2 3 3 13 4 4 4 15 15 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 6 6 8 9 8 9 9 2 7 10 7 10 10 3 11 12 11 12 12 3 13 14 13 14 14 15 16 17 16 17 17 110.9118 110.9185 110.0871 108.2622 110.9683 108.2536 110.9662 108.2031 112.4108 107.816 109.8379 107.8183 109.8384 109.0267 109.9805 109.2595 108.0825 111.2841 110.3445 107.8062 109.9888 108.0789 109.2584 110.3535 111.2767 107.8006 111.0016 110.5891 111.001 107.4006 109.3152 107.398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 6 6 6 4 4 4 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 1 1 1 2 2 2 10 10 10 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 7 10 3 11 12 1 7 10 3 13 14 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 17 -60.6316 -179.3303 61.986 56.4035 -66.0201 176.9252 60.6149 179.3122 -62.0024 -56.3719 -176.9073 66.0473 -53.2928 67.9257 -172.4398 64.8632 -173.9183 -54.2838 -176.5334 -55.3149 64.3196 53.2781 172.4316 -67.9398 -64.8831 54.2704 173.899 176.5199 -64.3266 55.3021 -58.3056 60.7988 179.8995 -179.9011 -60.7967 58.3039 60.8957 -179.9999 -60.8993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 102 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1932 LenP2D= 7332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.68D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00513 0.00751 0.01333 0.02078 0.03786 0.03871 0.05101 0.05189 0.05552 0.05791 0.05877 0.05948 0.05968 0.06599 0.07702 0.08454 0.09842 0.11494 0.11592 0.12201 0.12650 0.14141 0.15824 0.16000 0.16009 0.18444 0.19997 0.21173 0.26732 0.29416 0.30678 0.33291 0.33990 0.34044 0.34101 0.34228 0.34290 0.34300 0.34309 0.34381 0.34602 0.35807 0.38949 0.39931 0.40874 RFO step: Lambda=-3.37837983D-06. 1 2 3 0.00093939 0.00000105 0.00000000 0.00000118 0.00000058 0.00000058 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 A27 A28 A29 A30 A31 A32 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 2.77182 2.79264 2.77182 2.79263 2.91538 2.91538 2.08776 2.09354 2.86714 2.11740 2.10667 2.08176 2.08176 2.10666 2.08375 2.08267 2.08376 1.92971 1.92971 1.89880 1.91089 1.92465 1.91089 1.92464 1.89393 1.94888 1.88664 1.88392 1.88664 1.88392 1.97503 1.92680 1.90922 1.84019 1.92102 1.96182 1.90274 1.92681 1.84020 1.90922 1.96181 1.92101 1.90274 1.91924 1.91029 1.91923 1.90320 1.90850 1.90321 -1.04693 -3.11999 1.02108 1.00710 -1.10932 3.13005 1.04692 3.11998 -1.02109 -1.00709 -3.13002 1.10933 -0.96443 1.14496 -3.01371 1.12326 -3.05054 -0.92602 -3.07729 -0.96789 1.15662 0.96443 3.01371 -1.14497 -1.12325 0.92603 3.05053 3.07729 -1.15662 0.96789 -1.03425 1.05610 -3.13675 3.13672 -1.05612 1.03423 1.05124 3.14158 -1.05126 -0.00015 0.00021 -0.00015 0.00021 -0.00035 -0.00035 -0.00015 -0.00007 -0.00022 -0.00057 -0.00035 -0.00017 -0.00017 -0.00035 -0.00010 0.00007 -0.00011 -0.00018 -0.00018 0.00017 -0.00005 -0.00003 -0.00005 -0.00003 -0.00001 0.00008 -0.00014 0.00014 -0.00014 0.00013 -0.00007 -0.00004 -0.00006 0.00000 0.00013 0.00000 -0.00004 -0.00004 0.00000 -0.00006 0.00000 0.00013 -0.00004 0.00009 0.00009 0.00009 -0.00011 -0.00006 -0.00011 -0.00022 -0.00001 0.00008 -0.00002 -0.00012 -0.00004 0.00022 0.00001 -0.00008 0.00002 0.00004 0.00012 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00006 -0.00008 -0.00004 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00006 0.00004 0.00008 -0.00001 -0.00003 -0.00005 0.00005 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00042 0.00065 0.00042 0.00065 -0.00041 -0.00041 -0.00023 -0.00001 0.00015 -0.00039 -0.00027 -0.00012 -0.00012 -0.00027 -0.00005 -0.00021 -0.00005 -0.00025 -0.00025 -0.00002 0.00014 -0.00019 0.00014 -0.00019 0.00013 -0.00021 0.00017 -0.00025 0.00017 -0.00025 0.00038 0.00000 -0.00032 0.00007 -0.00016 0.00011 0.00031 -0.00001 0.00007 -0.00032 0.00011 -0.00016 0.00031 0.00034 -0.00035 0.00034 -0.00006 -0.00020 -0.00006 -0.00018 -0.00036 -0.00077 0.00032 0.00073 0.00049 0.00018 0.00036 0.00077 -0.00032 -0.00050 -0.00074 -0.00046 -0.00098 -0.00061 -0.00022 -0.00073 -0.00037 -0.00009 -0.00060 -0.00024 0.00047 0.00062 0.00098 0.00022 0.00037 0.00074 0.00009 0.00024 0.00061 0.00006 -0.00003 -0.00012 0.00012 0.00003 -0.00006 0.00009 0.00000 -0.00009 -0.00035 0.00058 -0.00035 0.00058 -0.00095 -0.00095 -0.00033 -0.00012 -0.00079 -0.00151 -0.00087 -0.00041 -0.00041 -0.00086 -0.00025 0.00035 -0.00025 -0.00111 -0.00111 0.00113 -0.00082 0.00078 -0.00082 0.00079 -0.00109 0.00035 -0.00101 0.00127 -0.00100 0.00126 -0.00087 -0.00069 -0.00031 -0.00011 0.00149 -0.00017 -0.00029 -0.00069 -0.00012 -0.00031 -0.00016 0.00149 -0.00029 0.00052 0.00052 0.00053 -0.00081 0.00002 -0.00081 -0.00206 -0.00040 0.00049 0.00023 -0.00097 -0.00042 0.00206 0.00040 -0.00049 -0.00024 0.00041 0.00097 -0.00039 -0.00026 0.00031 -0.00120 -0.00106 -0.00049 -0.00257 -0.00244 -0.00187 0.00039 -0.00031 0.00026 0.00120 0.00049 0.00106 0.00257 0.00187 0.00244 -0.00002 -0.00037 -0.00071 0.00072 0.00037 0.00002 0.00035 0.00000 -0.00034 0.00007 0.00123 0.00007 0.00123 -0.00136 -0.00135 -0.00056 -0.00013 -0.00064 -0.00190 -0.00113 -0.00053 -0.00053 -0.00113 -0.00030 0.00013 -0.00030 -0.00136 -0.00136 0.00111 -0.00068 0.00059 -0.00068 0.00059 -0.00096 0.00014 -0.00084 0.00101 -0.00084 0.00101 -0.00049 -0.00069 -0.00063 -0.00005 0.00132 -0.00006 0.00002 -0.00070 -0.00005 -0.00063 -0.00005 0.00133 0.00002 0.00086 0.00018 0.00086 -0.00087 -0.00018 -0.00087 -0.00223 -0.00076 -0.00027 0.00055 -0.00024 0.00007 0.00224 0.00077 0.00028 -0.00056 -0.00009 0.00023 -0.00086 -0.00124 -0.00030 -0.00142 -0.00180 -0.00087 -0.00266 -0.00304 -0.00211 0.00086 0.00031 0.00124 0.00142 0.00086 0.00180 0.00267 0.00211 0.00305 0.00004 -0.00040 -0.00083 0.00083 0.00040 -0.00003 0.00044 0.00000 -0.00043 2.77189 2.79386 2.77189 2.79386 2.91403 2.91403 2.08721 2.09340 2.86649 2.11550 2.10553 2.08123 2.08123 2.10553 2.08346 2.08280 2.08346 1.92835 1.92835 1.89991 1.91021 1.92524 1.91021 1.92523 1.89297 1.94903 1.88580 1.88493 1.88580 1.88493 1.97454 1.92611 1.90859 1.84014 1.92234 1.96176 1.90276 1.92611 1.84014 1.90859 1.96176 1.92234 1.90276 1.92009 1.91046 1.92009 1.90233 1.90832 1.90233 -1.04916 -3.12075 1.02081 1.00765 -1.10956 3.13011 1.04916 3.12075 -1.02081 -1.00765 -3.13011 1.10956 -0.96529 1.14373 -3.01401 1.12184 -3.05233 -0.92689 -3.07995 -0.97094 1.15451 0.96529 3.01402 -1.14373 -1.12183 0.92689 3.05233 3.07995 -1.15451 0.97093 -1.03421 1.05570 -3.13758 3.13756 -1.05572 1.03419 1.05168 3.14159 -1.05169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000574 0.000134 0.003916 0.000940 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.057168e-06 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 3 3 3 4 4 5 5 6 6 7 7 7 4 5 4 6 5 6 8 9 7 10 11 12 13 14 15 16 17 1.4668 1.4778 1.4668 1.4778 1.5428 1.5428 1.1048 1.1079 1.5172 1.1205 1.1148 1.1016 1.1016 1.1148 1.1027 1.1021 1.1027 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 4 4 5 5 5 6 6 8 1 1 1 2 2 7 1 1 1 3 3 11 2 2 2 3 3 13 4 4 4 15 15 16 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 6 6 8 9 8 9 9 2 7 10 7 10 10 3 11 12 11 12 12 3 13 14 13 14 14 15 16 17 16 17 17 110.5644 110.5645 108.7933 109.4857 110.2741 109.4861 110.2738 108.5142 111.6628 108.0967 107.9406 108.0964 107.9406 113.1611 110.3975 109.3904 105.4351 110.0663 112.4041 109.0188 110.3981 105.4354 109.3904 112.4033 110.066 109.019 109.9641 109.4513 109.9638 109.0456 109.3491 109.0456 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D31 D32 D33 D34 D35 D36 D37 D38 5 5 5 4 4 4 6 6 6 4 4 4 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 1 1 1 2 2 2 10 10 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 7 10 3 11 12 1 7 10 3 13 14 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 -59.9845 -178.7622 58.5038 57.7026 -63.5593 179.3384 59.984 178.7619 -58.5043 -57.7019 -179.3372 63.5601 -55.258 65.6014 -172.6729 64.3578 -174.7828 -53.0571 -176.3157 -55.4562 66.2695 55.2578 172.6729 -65.6019 -64.3577 53.0573 174.7826 176.3157 -66.2693 55.456 -59.2581 60.5099 -179.7223 179.721 -60.511 59.2568 60.2316 179.9995 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 92.0523 AuxInfo=1/0/N:7,3,5,6,4,1,2/E:(3,4)(6,7)/rA:17OOCCCCCHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.377100 0.000000 2.416991 2.417148 0.000000 1.430195 1.430207 2.785609 0.000000 1.427259 2.823358 1.522934 2.353656 0.000000 2.823320 1.427246 1.522987 2.353752 2.496400 0.000000 2.383822 2.383867 4.170697 1.519105 3.675128 3.675205 0.000000 2.690841 2.691063 1.097062 3.201802 2.137753 2.137688 4.343329 0.000000 3.368906 3.368998 1.094172 3.770425 2.170059 2.170078 5.213009 1.775027 0.000000 2.077659 2.077677 3.183117 1.097930 2.626226 2.626489 2.144904 3.877196 3.973885 0.000000 2.066620 3.272489 2.175555 2.649322 1.096221 2.822033 4.022888 3.061637 2.499338 2.445834 0.000000 2.050454 3.793732 2.162379 3.290825 1.094381 3.449126 4.433349 2.437217 2.540672 3.626847 1.770055 0.000000 3.793649 2.050431 2.162571 3.290896 3.449218 1.094425 4.433362 2.437208 2.540888 3.627151 3.839641 4.285800 0.000000 3.272744 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-1.67484 0.08336 -0.69736 0.43623 0.47535 0.33105 -0.12097 -0.13566 -0.67598 -0.06282 -0.32528 0.08589 0.22397 0.39188 -0.00723 0.04901 -0.24584 0.15184 -0.08974 -0.66337 -0.25695 0.30163 0.33712 -1.17399 -0.31498 -0.00525 -0.25547 -0.47010 -0.69524 -0.92730 -0.50392 -0.55310 0.46791 -0.75010 0.72322 1.88160 0.39398 0.11450 0.45099 0.29922 0.25356 0.08233 -0.04762 -0.05515 -0.03502 -0.00615 -0.13591 -0.02584 0.00249 -0.00417 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13232 0.85940 0.94439 0.88959 1.02146 1.13719 1.28725 0.20703 0.31224 0.42542 1.13232 0.85940 0.94438 0.88957 1.02142 1.13716 1.28733 0.20701 0.31223 0.42548 1.17421 0.81428 0.72828 0.58071 0.90614 0.86780 0.92610 0.17293 0.03825 0.18815 1.17449 0.81411 0.76672 0.46113 0.88385 0.70069 0.92748 0.01503 0.03883 0.15576 1.17433 0.81418 0.74666 0.57847 0.73669 0.94124 0.94376 0.05571 0.16207 0.17788 1.17433 0.81418 0.74665 0.57850 0.73665 0.94121 0.94378 0.05570 0.16205 0.17791 1.17418 0.81426 0.72903 0.67740 0.86777 0.93730 0.93548 0.13596 0.20902 0.23163 0.51354 0.25337 0.51474 0.27969 0.52371 0.29745 0.52061 0.29372 0.52088 0.24385 0.52086 0.24388 0.52060 0.29376 0.51105 0.26882 0.50943 0.24865 0.51107 0.26878 -1.8316 -0.0003 1.5082 2.3726 -38.0756 -46.1134 -42.5383 0.0000 0.7887 -0.0012 4.1668 -3.8710 -0.2958 0.0000 0.7887 -0.0012 1.5867 -0.0015 -2.3702 -8.3323 -0.0003 -1.4032 -0.2545 0.0002 0.2561 0.0001 -572.5728 -289.0014 -85.5721 0.0020 -0.4200 -0.0008 -0.0012 -0.3530 0.0002 -138.2328 -112.1612 -64.2711 -0.0004 4.5776 0.0001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,3,5,6,4,1,2/E:(3,4)(6,7)/rA:17OOCCCCCHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.427201 0.000000 2.480567 2.480570 0.000000 1.466784 1.466786 2.873918 0.000000 1.477801 2.876297 1.542755 2.420360 0.000000 2.876291 1.477794 1.542755 2.420358 2.508725 0.000000 2.415773 2.415770 4.251764 1.517223 3.744578 3.744571 0.000000 2.764400 2.764411 1.104797 3.299637 2.176642 2.176647 4.437154 0.000000 3.439977 3.439974 1.107852 3.863482 2.189043 2.189039 5.301503 1.795890 0.000000 2.102245 2.102246 3.214741 1.120481 2.635013 2.635015 2.212406 3.927747 3.998938 0.000000 2.126167 3.301063 2.191589 2.700029 1.114799 2.798821 4.086005 3.100779 2.504888 2.425195 0.000000 2.064953 3.855543 2.211148 3.340184 1.101622 3.488669 4.479953 2.506242 2.602205 3.623711 1.804651 0.000000 3.855533 2.064951 2.211137 3.340184 3.488663 1.101622 4.479948 2.506237 2.602187 3.623720 3.838086 4.367643 0.000000 3.301065 2.126161 2.191584 2.700033 2.798820 1.114797 4.086005 3.100778 2.504876 2.425206 2.627079 3.838088 1.804651 0.000000 2.657080 3.380428 4.878611 2.158771 4.042671 4.566953 1.102675 5.122753 5.886130 2.554350 4.260620 4.632260 5.414468 4.783281 0.000000 2.659358 2.659363 4.381176 2.151803 4.027692 4.027688 1.102101 4.286202 5.483640 3.112495 4.620388 4.618982 4.618978 4.620389 1.795452 0.000000 3.380428 2.657060 4.878600 2.158767 4.566954 4.042650 1.102676 5.122742 5.886117 2.554353 4.783276 5.414468 4.632242 4.260609 1.799304 1.795453 0.000000 4.4430365 2.3934993 1.7039105 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1932 LenP2D= 7300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 5.07D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -346.368418138747 -346.413484381414 -0.045066242666 -346.508306524059 -0.094822142645 -346.511742768058 -0.003436243999 -346.513770031237 -0.002027263179 -346.513777870399 -0.000007839162 -346.513779915085 -0.000002044686 -346.513776664315 0.000003250771 -346.513776777618 -0.000000113304 -346.513776773422 0.000000004196 -346.513776782288 -0.000000008866 -346.513776782447 -0.000000000160 -346.513776782472 -0.000000000025 -346.513776782468 0.000000000005 -346.513776782 14 3.453717610312e+02 -1.489238722977e+03 4.579450025117e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9352203. IVT= 43964 IEndB= 43964 NGot= 402653184 MDV= 394222661 LenX= 394222661 LenY= 394214120 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.20602770e-01 -1.27185612e-04 5.93380764e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.016863540 -0.015568853 -0.012982220 0.016872666 0.015557274 -0.012993630 -0.006193119 0.000038509 -0.003808048 0.031325923 -0.000000237 -0.003738802 -0.020195053 -0.005028778 0.002242893 -0.020211693 0.005038644 0.002289724 0.001631175 -0.000015153 -0.004698410 -0.001035281 -0.000013323 -0.005713377 -0.007686179 0.000001944 0.002703895 -0.007305450 -0.000000259 0.014412968 -0.002824255 0.000372083 0.012240198 0.001009362 -0.005632699 -0.002482986 0.001011071 0.005598778 -0.002481152 -0.002821355 -0.000371074 0.012219623 0.001076974 -0.004306307 0.003898609 -0.002613542 -0.000002710 -0.005021687 0.001095215 0.004332161 0.003912402 0.031325923 0.009071898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -346.520531350084 -346.520571710524 -0.000040360440 -346.520574118525 -0.000002408000 -346.520585721376 -0.000011602852 -346.520585881161 -0.000000159784 -346.520585889136 -0.000000007976 -346.520585889511 -0.000000000375 -346.520585889556 -0.000000000045 -346.520585889562 -0.000000000006 -346.520585890 9 3.448554122962e+02 -1.476741074609e+03 4.521071933173e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9351521. IVT= 43964 IEndB= 43964 NGot= 402653184 MDV= 394222661 LenX= 394222661 LenY= 394214120 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= 4095 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 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 -18.761933 -18.761932 -9.989681 -9.946410 -9.946409 -9.903401 -9.881402 -0.964235 -0.901796 -0.725826 -0.659350 -0.610285 -0.560545 -0.516418 -0.440963 -0.436078 -0.432923 -0.395902 -0.388547 -0.348133 -0.348023 -0.331163 -0.327792 -0.311265 -0.277654 -0.264399 -0.215483 -0.207967 0.060889 0.064338 0.091374 0.100043 0.111204 0.116511 0.132852 0.153727 0.158450 0.161921 0.172051 0.185859 0.193413 0.207661 0.208229 0.213499 0.221097 0.260863 0.281899 0.284185 0.291375 0.315190 0.327197 0.339947 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2.685209 2.571382 2.590341 2.601570 2.655017 2.757541 2.728497 2.780729 2.875233 2.722165 5.240559 5.154935 57.400990 57.414481 57.396901 57.384765 57.377579 105.844765 105.850011 3.448554122962D+02 PT187.300S 2017-07-10T18:46:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C H H H H H H H H H H -0.216288 -0.216302 -0.396856 0.061918 -0.330995 -0.330970 -0.712036 0.233092 0.205565 0.178840 0.185668 0.235274 0.235257 0.185644 0.220127 0.241919 0.220142 0.00000 -9.90340 -9.88140 -0.96423 -0.90180 -0.72583 -0.65935 -0.61029 -0.56054 -0.51642 -0.44096 -0.43608 -0.43292 -0.39590 -0.38855 -0.34813 -0.34802 -0.33116 -0.32779 -0.31127 -0.27765 -0.26440 -0.21548 -0.20797 0.06089 0.06434 0.09137 0.10004 0.11120 0.11651 0.13285 0.15373 0.15845 0.16192 0.17205 0.18586 0.19341 0.20766 0.20823 0.21350 0.22110 0.26086 0.28190 0.28419 0.29138 0.31519 0.32720 0.33995 0.34697 0.35584 0.38549 0.39730 0.42369 0.45263 0.48917 0.52426 0.67153 0.79860 0.80096 0.85556 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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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13244 0.85931 0.94986 0.90862 0.99794 1.12502 1.27857 0.22956 0.32618 0.43501 1.13244 0.85931 0.94986 0.90862 0.99793 1.12504 1.27856 0.22955 0.32620 0.43500 1.17427 0.81430 0.72758 0.59504 0.89438 0.85664 0.92197 0.15951 0.04088 0.19258 1.17461 0.81409 0.76740 0.48685 0.87172 0.68665 0.90723 0.01162 0.04554 0.15861 1.17443 0.81417 0.74582 0.60292 0.71596 0.93241 0.92928 0.05968 0.16753 0.17225 1.17443 0.81417 0.74582 0.60292 0.71597 0.93240 0.92929 0.05968 0.16752 0.17226 1.17420 0.81429 0.72821 0.68656 0.86415 0.93435 0.93371 0.13236 0.20622 0.22528 0.51007 0.25641 0.50909 0.29233 0.51480 0.31057 0.51259 0.30672 0.51692 0.25026 0.51692 0.25026 0.51259 0.30672 0.50728 0.27317 0.50619 0.25187 0.50728 0.27317 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C H H H H H H H H H H -0.242514 -0.242513 -0.377160 0.075672 -0.314462 -0.314462 -0.699323 0.233514 0.198586 0.174631 0.180682 0.232816 0.232816 0.180682 0.219547 0.241940 0.219548 0.00000 -7.32603835e-01 9.45805087e-06 6.11277746e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8621 0.0000 1.5537 2.4252 -37.6935 -46.3429 -42.5687 0.0001 0.7150 0.0001 4.5082 -4.1412 -0.3670 0.0001 0.7150 0.0001 1.2640 0.0008 -1.6263 -8.9417 0.0005 -0.9140 -0.6145 0.0003 0.3912 0.0003 -594.1256 -294.1368 -87.4500 -0.0025 0.5467 -0.0008 0.0037 -0.4695 0.0042 -142.7461 -115.7796 -66.2941 0.0009 4.8156 -0.0011 0 -346.5205859 5.221E-9 2.708E-4 3.351767,-3.0788867,-0.2728802,0.0001085,0.5315913,0.0000766 C01 [X(C5H10O2)] -0.7326038 0.0000095 0.6112777 @ 0.000461368 0.000027246 -0.000229154 0.000463332 -0.000027775 -0.000230100 0.000511535 -0.000001075 0.000251710 -0.000553597 0.000000279 0.000710544 -0.000618272 0.000211194 0.000287906 -0.000621006 -0.000211191 0.000286907 -0.000335158 0.000000287 0.000353046 -0.000002945 0.000000334 0.000153757 0.000017402 -0.000000167 -0.000166063 0.000219229 0.000000054 -0.000557001 0.000126734 -0.000080456 -0.000347946 0.000044643 0.000143676 0.000073743 0.000045269 -0.000142917 0.000074281 0.000126485 0.000080859 -0.000346557 0.000007613 0.000081999 -0.000124347 0.000099703 0.000000052 -0.000066137 0.000007664 -0.000082400 -0.000124587 92.0523 AuxInfo=1/0/N:7,3,5,6,4,1,2/E:(3,4)(6,7)/rA:17OOCCCCCHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000136444 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:7,3,5,6,4,1,2/E:(3,4)(6,7)/rA:17OOCCCCCHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14729.inp" -scrdir="/scratch/" chk=000136444-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 000136444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 (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| 0.000716 0.000271 0.006775 0.001928 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.464157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 333.2578834598 90 208 90 28 28 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,3,5,6,4,1,2/E:(3,4)(6,7)/rA:17OOCCCCCHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.427201 0.000000 2.480567 2.480571 0.000000 1.466784 1.466786 2.873919 0.000000 1.477800 2.876297 1.542756 2.420360 0.000000 2.876291 1.477794 1.542755 2.420358 2.508725 0.000000 2.415774 2.415770 4.251765 1.517223 3.744578 3.744571 0.000000 2.764400 2.764411 1.104796 3.299637 2.176642 2.176647 4.437154 0.000000 3.439977 3.439974 1.107851 3.863483 2.189043 2.189039 5.301504 1.795889 0.000000 2.102244 2.102245 3.214742 1.120481 2.635012 2.635015 2.212406 3.927746 3.998938 0.000000 2.126167 3.301063 2.191589 2.700029 1.114799 2.798820 4.086005 3.100778 2.504888 2.425195 0.000000 2.064953 3.855544 2.211149 3.340184 1.101623 3.488669 4.479953 2.506242 2.602205 3.623711 1.804650 0.000000 3.855533 2.064952 2.211138 3.340185 3.488663 1.101623 4.479949 2.506237 2.602187 3.623720 3.838086 4.367644 0.000000 3.301065 2.126161 2.191585 2.700033 2.798819 1.114797 4.086005 3.100778 2.504877 2.425206 2.627079 3.838088 1.804651 0.000000 2.657080 3.380428 4.878612 2.158771 4.042671 4.566953 1.102675 5.122753 5.886130 2.554351 4.260620 4.632259 5.414469 4.783281 0.000000 2.659357 2.659363 4.381176 2.151802 4.027692 4.027688 1.102101 4.286201 5.483640 3.112494 4.620388 4.618981 4.618979 4.620389 1.795451 0.000000 3.380427 2.657059 4.878600 2.158767 4.566953 4.042650 1.102675 5.122742 5.886116 2.554352 4.783275 5.414467 4.632242 4.260609 1.799304 1.795452 0.000000 C5H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,3,5,6,4,1,2/E:(3,4)(6,7)/rA:17OOCCCCCHHHHHHHHHH/rB:;;s1s2;s1s3;s2s3;s4;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 4.4430370 2.3934990 1.7039104 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= 1953 NPrTT= 9768 LenC2= 1932 LenP2D= 7300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 5.07D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -346.383758555217 -346.422607999778 -0.038849444561 -346.512937848218 -0.090329848441 -346.518099619168 -0.005161770949 -346.520650536898 -0.002550917731 -346.520663171773 -0.000012634875 -346.520666619106 -0.000003447333 -346.520585084664 0.000081534442 -346.520585207041 -0.000000122378 -346.520585205180 0.000000001862 -346.520585222071 -0.000000016891 -346.520585222646 -0.000000000576 -346.520585222667 -0.000000000020 -346.520585222670 -0.000000000003 -346.520585223 14 3.448554170172e+02 -1.476741084413e+03 4.521071987137e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9351673. IVT= 44116 IEndB= 44116 NGot= 402653184 MDV= 394222509 LenX= 394222509 LenY= 394213968 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= 4095 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9348452. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.21D-15 1.85D-09 XBig12= 5.38D+01 2.41D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.21D-15 1.85D-09 XBig12= 1.16D+01 6.04D-01. 51 vectors produced by pass 2 Test12= 3.21D-15 1.85D-09 XBig12= 2.26D-02 2.28D-02. 51 vectors produced by pass 3 Test12= 3.21D-15 1.85D-09 XBig12= 4.53D-06 3.33D-04. 23 vectors produced by pass 4 Test12= 3.21D-15 1.85D-09 XBig12= 7.21D-11 1.20D-06. 3 vectors produced by pass 5 Test12= 3.21D-15 1.85D-09 XBig12= 1.86D-15 5.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 230 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.473 0.000 57.185 0.164 0.000 50.251 97.744 0.000 90.403 -1.993 0.000 82.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT260.200S 2017-07-10T18:47:45.000+02:00 -18.76193 -18.76193 -9.98968 -9.94641 -9.94641 -9.90340 -9.88140 -0.96423 -0.90180 -0.72583 -0.65935 -0.61029 -0.56054 -0.51642 -0.44096 -0.43608 -0.43292 -0.39590 -0.38855 -0.34813 -0.34802 -0.33116 -0.32779 -0.31127 -0.27765 -0.26440 -0.21548 -0.20797 0.06089 0.06434 0.09137 0.10004 0.11120 0.11651 0.13285 0.15373 0.15845 0.16192 0.17205 0.18586 0.19341 0.20766 0.20823 0.21350 0.22110 0.26086 0.28190 0.28419 0.29138 0.31519 0.32720 0.33995 0.34697 0.35584 0.38549 0.39730 0.42369 0.45263 0.48917 0.52426 0.67153 0.79860 0.80096 0.85556 0.87506 0.87734 0.89001 0.94703 0.95132 0.99866 1.00007 1.03280 1.08589 1.08716 1.09779 1.10092 1.16524 1.17818 1.21435 1.26775 1.40224 1.71557 1.74422 22.42092 22.52305 22.55139 22.63025 22.64526 41.52584 41.54068 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C H H H H H H H H H H -0.242516 -0.242515 -0.377159 0.075675 -0.314463 -0.314462 -0.699318 0.233513 0.198586 0.174630 0.180682 0.232817 0.232816 0.180682 0.219546 0.241938 0.219547 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.242516 -0.242515 0.054940 0.250305 0.099036 0.099036 -0.018287 0.00000 -7.35394279e-01 -5.09045422e-06 6.07919340e-01 6.94726556e+01 -2.57076000e-05 5.71853871e+01 1.64176011e-01 -1.71455852e-05 5.02508604e+01 -7.5832 0.0004 0.0011 0.0013 17.8357 18.7607 165.4415 183.6204 248.4061 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 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 165.4415 183.6197 248.4059 303.9559 332.3780 432.3843 452.2714 526.3150 593.9397 774.9535 778.3385 856.6091 884.4303 916.0284 920.1444 1032.6161 1044.2190 1074.4917 1092.7059 1116.3088 1170.5987 1195.2585 1213.9196 1262.5225 1323.3638 1340.0125 1357.0777 1358.7774 1367.7352 1397.2162 1438.6884 1456.4664 1458.2125 1467.7806 1468.9956 2867.9149 2922.5258 2929.5071 2997.0553 3010.4703 3068.1187 3083.1333 3088.5344 3115.1632 3119.9879 2.8664 1.0339 2.7734 2.6567 1.7413 3.2105 4.9875 2.9587 2.2753 2.7896 3.0962 2.7717 1.7614 2.8025 2.3322 2.3044 2.3463 2.5390 1.6202 2.3726 2.1202 1.2140 1.3381 1.1489 1.1529 1.3926 1.3499 1.1966 1.3294 1.4059 1.0938 1.0813 1.0435 1.0495 1.0975 1.0834 1.0696 1.0694 1.0613 1.0354 1.0995 1.0937 1.0974 1.1003 1.1004 0.0462 0.0205 0.1008 0.1446 0.1133 0.3536 0.6011 0.4829 0.4729 0.9871 1.1051 1.1983 0.8118 1.3855 1.1634 1.4477 1.5074 1.7271 1.1398 1.7420 1.7117 1.0218 1.1617 1.0790 1.1896 1.4734 1.4647 1.3017 1.4652 1.6171 1.3339 1.3514 1.3074 1.3322 1.3954 5.2501 5.3825 5.4073 5.6168 5.5289 6.0980 6.1252 6.1678 6.2909 6.3111 5.9682 0.0090 2.4071 7.6494 5.4574 0.9878 3.3864 2.0819 4.1919 5.7645 59.2430 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