Gaussian 09 GINC-KIMIK2027 CBGUSER 000266888 EM64L-G09RevD.01 3-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 140.09839999999997 0 1 AuxInfo=1/0/N:10,11,8,9,6,5,7,4,2,3,1/E:(1,2)(3,4)/CRV:6.3,7.3,9.2,11.1/rA:25O1N2NCC3CC3CCCCHHHHHHHHHHHHHH/rB:;s2;;s2s4;s5;s1s3s4;s4;s4;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24773.inp" -scrdir="/scratch/" chk=000266888.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 000266888 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 2 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 4 4 4 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 7 3 5 7 25 5 7 8 9 6 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.2039 1.3876 1.3154 1.4259 1.013 1.5443 1.5598 1.5223 1.5223 1.5043 1.5331 1.5331 1.1216 1.0966 1.0999 1.0978 1.0966 1.0978 1.0999 1.0986 1.0953 1.095 1.0953 1.0986 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 2 2 7 5 5 5 7 7 8 2 2 4 5 5 5 10 10 11 1 1 3 4 4 4 13 13 14 4 4 4 16 16 17 6 6 6 19 19 20 6 6 6 22 22 23 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 7 25 25 7 8 9 8 9 9 4 6 6 10 11 12 11 12 12 3 4 4 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 109.1435 113.4581 118.4791 128.0628 100.5544 111.8128 111.8119 109.3541 109.3595 113.1774 112.3851 124.8534 122.7615 110.121 110.0702 108.2148 111.4652 108.4371 108.444 123.9935 131.5475 104.459 111.4843 111.0068 111.9531 107.4532 107.4143 107.2962 111.4802 111.9527 111.0074 107.4148 107.4581 107.2951 111.3389 111.5496 111.27 107.1875 107.3975 107.8846 111.5532 111.3355 111.2652 107.1995 107.8821 107.393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 5 5 3 3 2 2 25 25 7 7 8 8 9 9 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 2 2 2 4 4 4 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 5 5 7 7 7 7 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 25 4 6 1 4 1 4 2 6 2 6 2 6 1 3 1 3 1 3 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 10 11 12 10 11 12 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 0.0061 -179.9955 -0.0058 -179.9713 179.9965 -0.0037 -0.0017 179.9981 0.0034 179.9697 115.9591 -64.0745 -115.9582 64.0081 -180.0 0.0003 62.2215 -117.7782 -62.2204 117.7799 70.2826 -169.9547 -50.0765 -179.2488 -59.4861 60.3921 -57.0689 62.6938 -177.428 -70.1947 50.1619 170.0387 179.3341 -60.3092 59.5676 57.1573 177.5139 -62.6093 -61.1822 62.1006 -179.5511 118.8558 -117.8615 0.4869 61.6828 -58.0113 -178.5452 -60.7815 179.5245 58.9906 179.915 60.2209 -60.313 57.9867 -61.7228 178.5164 -179.5199 60.7706 -58.9902 -60.2205 -179.93 60.3093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4322 LenP2D= 15350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.70D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00329 0.00440 0.00471 0.00471 0.00635 0.00709 0.00774 0.01382 0.01571 0.04007 0.04464 0.04771 0.05499 0.05507 0.05570 0.05577 0.05638 0.05639 0.05799 0.05803 0.05816 0.06417 0.07787 0.12053 0.14072 0.15980 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16036 0.16154 0.16756 0.18134 0.18534 0.21509 0.25038 0.26163 0.26649 0.28447 0.29138 0.29540 0.29855 0.30147 0.31456 0.32113 0.33406 0.33696 0.33782 0.33837 0.33915 0.33922 0.33984 0.34060 0.34204 0.34206 0.34235 0.34319 0.35410 0.43365 0.45637 0.60457 0.96175 RFO step: Lambda=-8.02881781D-06. 1 2 3 0.00158667 0.00000202 0.00000000 0.00000161 0.00000073 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.38089 2.69077 2.50635 2.63738 1.92470 2.88908 2.93753 2.93534 2.93528 2.86585 2.93623 2.93667 2.09439 2.08864 2.08743 2.08692 2.08865 2.08690 2.08743 2.08641 2.08884 2.08933 2.08886 2.08648 2.08934 1.86011 2.00139 2.07239 2.20941 1.76852 1.96706 1.96739 1.91152 1.91197 1.93020 1.97360 2.11537 2.19421 1.94026 1.93951 1.87115 1.93211 1.88941 1.88892 2.21908 2.24295 1.82116 1.93025 1.90393 1.94754 1.89765 1.89422 1.88918 1.93020 1.94747 1.90401 1.89429 1.89765 1.88916 1.91983 1.94658 1.92502 1.88590 1.89612 1.88912 1.94682 1.91973 1.92492 1.88610 1.88897 1.89603 -0.00035 3.14145 0.00022 -3.14062 3.14122 0.00032 -0.00060 -3.14150 -0.00004 3.14076 2.04118 -1.10120 -2.04192 1.09887 -3.14105 -0.00016 1.06076 -2.08154 -1.05910 2.08179 1.19367 -3.00322 -0.91673 -3.13511 -1.04881 1.03768 -1.02628 1.06002 -3.13668 -1.19277 0.91763 3.00410 3.13555 -1.03722 1.04924 1.02699 3.13739 -1.05932 -1.07036 1.09002 -3.13227 2.07208 -2.05072 0.01018 1.06582 -1.02642 -3.12617 -1.09878 3.09217 0.99242 3.11666 1.02442 -1.07533 1.02467 -1.06791 3.12432 -3.09349 1.09712 -0.99384 -1.02544 -3.11802 1.07421 -0.00122 0.00126 0.00025 -0.00031 -0.00004 -0.00005 0.00033 -0.00018 -0.00020 0.00012 -0.00019 -0.00019 0.00009 -0.00015 -0.00012 -0.00010 -0.00015 -0.00009 -0.00012 -0.00009 -0.00014 -0.00014 -0.00014 -0.00009 -0.00014 0.00030 -0.00063 0.00000 0.00063 0.00011 -0.00007 -0.00006 0.00000 -0.00002 0.00004 -0.00021 0.00023 -0.00002 -0.00006 -0.00007 0.00009 0.00015 -0.00005 -0.00005 -0.00032 -0.00011 0.00043 0.00005 -0.00004 0.00005 0.00002 -0.00005 -0.00003 0.00004 0.00005 -0.00004 -0.00005 0.00003 -0.00003 0.00006 0.00000 0.00011 -0.00004 -0.00008 -0.00005 0.00000 0.00005 0.00011 -0.00004 -0.00005 -0.00008 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00001 -0.00007 -0.00004 -0.00007 0.00003 0.00006 0.00003 0.00003 0.00006 0.00003 0.00006 0.00007 0.00003 -0.00002 -0.00002 -0.00005 -0.00004 -0.00004 -0.00007 -0.00004 0.00005 0.00000 -0.00004 0.00005 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00015 0.00031 0.00006 -0.00040 -0.00006 -0.00016 -0.00023 0.00007 0.00007 -0.00005 0.00000 0.00000 0.00008 -0.00009 -0.00006 -0.00006 -0.00009 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00029 0.00008 -0.00018 0.00010 -0.00002 0.00009 0.00009 0.00001 0.00001 -0.00017 0.00013 -0.00026 0.00013 -0.00007 -0.00007 0.00013 -0.00002 0.00002 0.00002 0.00007 -0.00016 0.00009 -0.00010 -0.00011 0.00001 0.00013 0.00005 0.00004 -0.00010 0.00000 -0.00011 0.00005 0.00013 0.00004 -0.00001 0.00000 -0.00004 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00002 0.00003 0.00006 0.00007 -0.00003 -0.00002 0.00001 -0.00003 -0.00008 -0.00012 0.00012 0.00008 -0.00012 -0.00010 -0.00012 -0.00009 -0.00006 -0.00009 -0.00018 -0.00015 -0.00017 0.00012 0.00012 0.00009 0.00008 0.00008 0.00005 0.00017 0.00017 0.00014 0.00010 -0.00004 0.00003 0.00008 -0.00005 0.00002 -0.00014 -0.00015 -0.00014 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00014 0.00013 0.00013 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00086 0.00330 0.00048 -0.00097 -0.00014 -0.00051 0.00070 -0.00039 -0.00046 0.00045 -0.00054 -0.00052 0.00029 -0.00047 -0.00039 -0.00030 -0.00047 -0.00030 -0.00039 -0.00031 -0.00043 -0.00042 -0.00043 -0.00030 -0.00042 0.00136 -0.00218 -0.00101 0.00319 0.00050 -0.00057 -0.00061 0.00071 0.00050 -0.00037 -0.00099 0.00070 0.00029 -0.00015 -0.00023 0.00080 0.00079 -0.00061 -0.00063 -0.00082 -0.00049 0.00131 0.00033 -0.00040 0.00025 0.00047 -0.00023 -0.00041 0.00028 0.00025 -0.00040 -0.00023 0.00050 -0.00040 0.00021 -0.00001 0.00077 -0.00033 -0.00047 -0.00022 0.00000 0.00019 0.00078 -0.00032 -0.00021 -0.00048 0.00118 0.00093 0.00063 0.00048 0.00188 -0.00234 0.00216 -0.00207 -0.00192 -0.00176 -0.00105 -0.00089 -0.00252 -0.00237 -0.00192 0.00239 -0.00183 0.00248 -0.00214 0.00217 0.00037 0.00089 0.00027 0.00109 0.00161 0.00099 0.00194 0.00246 0.00184 -0.00044 -0.00037 -0.00097 -0.00101 -0.00094 -0.00154 -0.00199 -0.00192 -0.00252 0.00017 0.00091 0.00050 0.00000 0.00074 0.00033 0.00145 0.00173 0.00149 0.00129 0.00157 0.00133 0.00196 0.00224 0.00200 -0.00183 -0.00155 -0.00158 -0.00163 -0.00135 -0.00137 -0.00229 -0.00201 -0.00203 -0.00071 0.00362 0.00054 -0.00137 -0.00020 -0.00067 0.00047 -0.00032 -0.00039 0.00040 -0.00054 -0.00052 0.00037 -0.00056 -0.00045 -0.00036 -0.00056 -0.00036 -0.00045 -0.00038 -0.00049 -0.00049 -0.00049 -0.00037 -0.00049 0.00106 -0.00209 -0.00119 0.00329 0.00048 -0.00048 -0.00052 0.00072 0.00052 -0.00054 -0.00086 0.00044 0.00042 -0.00022 -0.00030 0.00093 0.00077 -0.00058 -0.00060 -0.00075 -0.00066 0.00140 0.00023 -0.00051 0.00026 0.00060 -0.00018 -0.00038 0.00018 0.00025 -0.00051 -0.00018 0.00063 -0.00037 0.00020 -0.00001 0.00073 -0.00032 -0.00044 -0.00020 0.00000 0.00019 0.00073 -0.00031 -0.00020 -0.00045 0.00116 0.00092 0.00063 0.00047 0.00188 -0.00231 0.00214 -0.00205 -0.00190 -0.00173 -0.00099 -0.00082 -0.00255 -0.00238 -0.00190 0.00237 -0.00191 0.00236 -0.00202 0.00225 0.00025 0.00079 0.00015 0.00100 0.00154 0.00090 0.00176 0.00231 0.00166 -0.00032 -0.00025 -0.00088 -0.00093 -0.00086 -0.00149 -0.00182 -0.00175 -0.00238 0.00026 0.00087 0.00053 0.00008 0.00069 0.00035 0.00131 0.00158 0.00135 0.00131 0.00158 0.00135 0.00196 0.00223 0.00200 -0.00169 -0.00143 -0.00145 -0.00164 -0.00138 -0.00140 -0.00228 -0.00201 -0.00204 2.38018 2.69438 2.50689 2.63601 1.92450 2.88841 2.93801 2.93502 2.93489 2.86625 2.93569 2.93615 2.09476 2.08808 2.08698 2.08655 2.08808 2.08654 2.08698 2.08603 2.08835 2.08883 2.08836 2.08611 2.08885 1.86117 1.99930 2.07119 2.21270 1.76900 1.96657 1.96687 1.91225 1.91248 1.92966 1.97274 2.11581 2.19463 1.94004 1.93920 1.87208 1.93287 1.88883 1.88832 2.21833 2.24229 1.82256 1.93048 1.90342 1.94780 1.89824 1.89403 1.88881 1.93038 1.94772 1.90350 1.89412 1.89827 1.88880 1.92004 1.94657 1.92575 1.88558 1.89567 1.88891 1.94682 1.91991 1.92566 1.88579 1.88876 1.89558 0.00081 -3.14082 0.00084 -3.14015 -3.14009 -0.00200 0.00154 3.13963 -0.00194 3.13903 2.04019 -1.10203 -2.04448 1.09649 3.14023 0.00221 1.05885 -2.07918 -1.06112 2.08404 1.19391 -3.00242 -0.91658 -3.13411 -1.04727 1.03858 -1.02452 1.06233 -3.13501 -1.19310 0.91738 3.00322 3.13462 -1.03809 1.04775 1.02517 3.13564 -1.06170 -1.07010 1.09089 -3.13174 2.07216 -2.05003 0.01053 1.06713 -1.02484 -3.12482 -1.09747 3.09375 0.99377 3.11861 1.02665 -1.07333 1.02298 -1.06933 3.12287 -3.09514 1.09574 -0.99524 -1.02772 -3.12003 1.07217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001259 0.000197 0.006850 0.001587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.248978e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 4 4 4 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 7 3 5 7 25 5 7 8 9 6 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.2599 1.4239 1.3263 1.3956 1.0185 1.5288 1.5545 1.5533 1.5533 1.5165 1.5538 1.554 1.1083 1.1053 1.1046 1.1043 1.1053 1.1043 1.1046 1.1041 1.1054 1.1056 1.1054 1.1041 1.1056 -DE/DX = -0.0012|-DE/DX = 0.0013|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 2 2 7 5 5 5 7 7 8 2 2 4 5 5 5 10 10 11 1 1 3 4 4 4 13 13 14 4 4 4 16 16 17 6 6 6 19 19 20 6 6 6 22 22 23 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 7 25 25 7 8 9 8 9 9 4 6 6 10 11 12 11 12 12 3 4 4 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 106.5764 114.6711 118.739 126.59 101.3289 112.7041 112.7233 109.5223 109.5477 110.5926 113.0791 121.2019 125.7189 111.169 111.1256 107.209 110.7015 108.2553 108.2274 127.1442 128.5113 104.3445 110.5955 109.0874 111.5858 108.7272 108.5307 108.2423 110.5922 111.5815 109.0919 108.5351 108.7272 108.2411 109.9982 111.531 110.2958 108.0543 108.6395 108.2384 111.5447 109.9923 110.29 108.0657 108.2297 108.6345 -DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 5 5 3 3 2 2 25 25 7 7 8 8 9 9 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 2 2 2 4 4 4 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 5 5 7 7 7 7 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 7 25 4 6 1 4 1 4 2 6 2 6 2 6 1 3 1 3 1 3 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 10 11 12 10 11 12 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 -0.02 -180.0082 0.0125 -179.9443 -180.0214 0.0181 -0.0342 180.0053 -0.0022 179.9523 116.9511 -63.0944 -116.9936 62.9609 180.031 -0.0092 60.7768 -119.2634 -60.682 119.2778 68.3921 -172.0717 -52.5247 -179.6285 -60.0923 59.4547 -58.8015 60.7347 -179.7183 -68.3408 52.5765 172.1223 179.6541 -59.4286 60.1172 58.8421 179.7595 -60.6947 -61.3273 62.4537 -179.4658 118.7216 -117.4974 0.5832 61.067 -58.8094 -179.1162 -62.9552 177.1685 56.8616 178.5714 58.6951 -61.6118 58.709 -61.1867 179.0101 -177.244 62.8603 -56.9429 -58.7537 -178.6493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:10,11,8,9,6,5,7,4,2,3,1/E:(1,2)(3,4)/CRV:6.3,7.3,9.2,11.1/rA:25O1N2NCC3CC3CCCCHHHHHHHHHHHHHH/rB:;s2;;s2s4;s5;s1s3s4;s4;s4;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.491028 0.000000 2.324172 1.387637 0.000000 2.524464 2.379574 2.361472 0.000000 3.581565 1.315399 2.202945 1.544306 0.000000 5.019773 2.500982 3.660129 2.676219 1.504319 0.000000 1.203858 2.352418 1.425860 1.559764 2.387501 3.849948 0.000000 3.140630 3.434888 3.416926 1.522302 2.539558 3.253342 2.514769 0.000000 3.140730 3.434867 3.417006 1.522300 2.539543 3.252750 2.514851 2.541448 0.000000 5.865708 3.080072 4.308192 3.712823 2.489984 1.533081 4.706495 3.860354 4.615914 0.000000 5.859581 3.086202 4.310052 3.704436 2.489255 1.533131 4.701786 4.609443 3.843411 2.533975 0.000000 5.217403 3.375622 4.321173 2.700712 2.139108 1.121606 4.149998 2.969380 2.976046 2.167019 2.167155 0.000000 4.171500 4.020075 4.287704 2.177785 2.889368 3.076723 3.488220 1.096606 2.795167 3.642111 4.443768 2.460126 0.000000 2.949967 4.271472 3.945097 2.174296 3.494443 4.304756 2.758152 1.099876 2.832531 4.958129 5.589544 3.939297 1.770812 0.000000 3.415770 3.369253 3.373837 2.184549 2.738873 3.461741 2.778949 1.097845 3.500382 3.646124 4.923294 3.404457 1.768733 1.770026 0.000000 4.171875 4.019241 4.287296 2.177735 2.888564 3.075064 3.488262 2.795767 1.096610 4.451117 3.620742 2.467576 2.601700 3.180484 3.799728 0.000000 3.414828 3.369483 3.373615 2.184541 2.739455 3.461917 2.778368 3.500406 1.097845 4.925252 3.629523 3.415591 3.799702 3.845034 4.346929 1.768741 0.000000 2.950927 4.271942 3.945939 2.174297 3.494539 4.304033 2.758934 2.831872 1.099870 5.597780 4.940882 3.943992 3.178447 2.680222 3.844880 1.770865 1.770009 0.000000 6.029294 2.866216 4.150689 4.178203 2.770415 2.187016 4.864716 4.506719 5.188631 1.098613 2.806578 3.096762 4.498815 5.590445 4.155135 5.195802 5.346300 6.182723 0.000000 5.661693 3.362470 4.362587 3.638009 2.743193 2.187160 4.594612 3.377808 4.737290 1.095330 3.494685 2.517533 3.166432 4.430605 2.944291 4.616620 5.248536 5.591325 1.765751 0.000000 6.887736 4.107134 5.371900 4.614463 3.451109 2.183453 5.730154 4.673620 5.329738 1.095044 2.789930 2.513845 4.242355 5.752294 4.521578 4.970580 5.628840 6.325075 1.767904 1.770753 0.000000 5.650884 3.372176 4.365825 3.623382 2.742125 2.187244 4.586417 4.721451 3.351714 3.494696 1.095323 2.517735 4.598303 5.572587 5.238427 3.133245 2.921567 4.403368 3.815498 4.346185 3.798560 0.000000 6.023198 2.873115 4.152780 4.170520 2.769767 2.187001 4.860069 5.186635 4.487152 2.806444 1.098590 3.096817 5.193510 6.178311 5.351062 4.475984 4.131541 5.570991 2.632063 3.815361 3.156622 1.765862 0.000000 6.882377 4.111847 5.373429 4.607523 3.450550 2.183448 5.726178 5.324333 4.658830 2.789873 1.095058 2.513911 4.964300 6.318069 5.627392 4.222926 4.507427 5.736487 3.156752 3.798514 2.598453 1.770730 1.767845 0.000000 2.730876 2.071816 1.013048 3.358533 3.138419 4.529649 2.200100 4.342603 4.342712 5.041671 5.045968 5.276041 5.256104 4.787158 4.184598 5.255703 4.184306 4.788176 4.702151 5.106389 6.105611 5.113752 4.707029 6.109255 0.000000 1.8186610 0.8067285 0.7390087 -9.93486 -9.91926 -9.89906 -9.89905 -9.88450 -9.88435 -0.99259 -0.94414 -0.77746 -0.74227 -0.71312 -0.63965 -0.62189 -0.61778 -0.57539 -0.52191 -0.49913 -0.46519 -0.42376 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75128 -14.04843 -14.03357 -10.00477 -9.93802 -9.93486 -9.91926 -9.89906 -9.89905 -9.88450 -9.88435 -0.99259 -0.94414 -0.77746 -0.74227 -0.71312 -0.63965 -0.62189 -0.61778 -0.57539 -0.52191 -0.49913 -0.46519 -0.42376 -0.41501 -0.41236 -0.39532 -0.37790 -0.37781 -0.35887 -0.34916 -0.34082 -0.34044 -0.33737 -0.32157 -0.31792 -0.30737 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6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|25 H 1S|2S 1.13243 0.85923 0.97347 0.82314 1.08021 1.30741 1.02867 0.18756 0.43626 0.35836 1.15991 0.83012 0.89931 0.78101 0.88586 1.10282 0.87668 0.03496 0.17527 0.27772 1.15924 0.83107 0.83696 0.71076 0.89995 0.99870 1.18528 0.11020 0.20916 0.47860 1.17427 0.81391 0.72291 0.57131 0.85552 0.88139 0.87984 0.05261 0.05159 -0.00574 1.17441 0.81391 0.76414 0.39284 0.92164 0.85036 0.77454 -0.12614 -0.00525 0.22912 1.17428 0.81413 0.72558 0.57811 0.85794 0.90870 0.87381 0.03809 0.15281 0.00443 1.17454 0.81392 0.79237 0.21527 0.89521 0.86295 0.73545 0.08205 0.10850 0.16347 1.17421 0.81426 0.72571 0.70329 0.93994 0.90648 0.88000 0.23321 0.19885 0.15485 1.17421 0.81426 0.72571 0.70327 0.94003 0.90692 0.87949 0.23345 0.19957 0.15410 1.17423 0.81427 0.72716 0.69284 0.90846 0.92982 0.88056 0.21342 0.22700 0.15596 1.17423 0.81427 0.72718 0.69285 0.90854 0.93004 0.88020 0.21360 0.22764 0.15535 0.51208 0.28317 0.51322 0.26905 0.50908 0.24350 0.51279 0.25217 0.51322 0.26890 0.51280 0.25222 0.50909 0.24352 0.51085 0.25147 0.51540 0.26285 0.51540 0.26372 0.51547 0.26240 0.51088 0.25154 0.51540 0.26347 0.49123 0.17653 2.5318 1.3032 0.0030 2.8475 -77.5111 -62.9654 -65.8797 3.1447 -0.0486 0.0086 -8.7257 5.8200 2.9057 3.1447 -0.0486 0.0086 34.4263 -22.6470 -0.2062 -21.4983 -2.4846 0.0860 -9.3748 -2.7288 -0.0805 0.0516 -1572.7074 -480.4243 -403.3479 -0.2932 -1.6481 42.2120 0.6650 -1.2214 0.7056 -302.6545 -308.9603 -159.8644 0.1836 -0.4944 0.0925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:10,11,8,9,6,5,7,4,2,3,1/E:(1,2)(3,4)/CRV:6.3,7.3,9.2,11.1/rA:25O1N2NCC3CC3CCCCHHHHHHHHHHHHHH/rB:;s2;;s2s4;s5;s1s3s4;s4;s4;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.584471 0.000000 2.378802 1.423893 0.000000 2.538261 2.384563 2.332210 0.000000 3.625015 1.326302 2.205473 1.528836 0.000000 5.083679 2.478507 3.664270 2.710058 1.516541 0.000000 1.259912 2.373663 1.395642 1.554476 2.384834 3.871509 0.000000 3.142370 3.484306 3.429292 1.553315 2.565796 3.324936 2.538300 0.000000 3.142207 3.484863 3.429709 1.553284 2.566056 3.324198 2.538672 2.553957 0.000000 5.953876 3.074548 4.334296 3.767057 2.532988 1.553788 4.746888 3.957412 4.706083 0.000000 5.946786 3.083086 4.337195 3.757590 2.532522 1.554018 4.742050 4.698621 3.937604 2.556631 0.000000 5.275601 3.349392 4.317942 2.743097 2.126683 1.108303 4.178077 3.043024 3.050315 2.172895 2.172730 0.000000 4.176343 4.049235 4.293300 2.200508 2.897740 3.136278 3.508270 1.105262 2.796141 3.733094 4.517604 2.527463 0.000000 2.904213 4.310012 3.938465 2.180634 3.502626 4.366421 2.763238 1.104622 2.788502 5.061908 5.659269 4.011156 1.796042 0.000000 3.416969 3.436787 3.396866 2.212361 2.789659 3.551677 2.795992 1.104348 3.526277 3.765891 5.032315 3.486018 1.793608 1.789836 0.000000 4.176358 4.049323 4.293405 2.200440 2.897590 3.134996 3.508517 2.796411 1.105264 4.526840 3.709014 2.535948 2.583267 3.139858 3.815871 0.000000 3.416136 3.437835 3.397360 2.212274 2.790309 3.550990 2.796184 3.526245 1.104340 5.033733 3.745456 3.497506 3.815841 3.804411 4.391202 1.793653 0.000000 2.904509 4.310724 3.939241 2.180662 3.502891 4.365746 2.763979 2.788229 1.104620 5.669222 5.042002 4.016435 3.138926 2.566525 3.804427 1.796040 1.789814 0.000000 6.085190 2.827559 4.143827 4.194989 2.793259 2.192401 4.863091 4.574587 5.251570 1.104079 2.823482 3.091817 4.566761 5.661601 4.247762 5.251519 5.430030 6.224070 0.000000 5.771087 3.394449 4.419875 3.708401 2.799413 2.212861 4.663031 3.482330 4.829823 1.105367 3.528508 2.522104 3.256433 4.555106 3.077035 4.682950 5.360036 5.657180 1.788094 0.000000 6.981856 4.097423 5.399271 4.677173 3.490403 2.197369 5.777232 4.789157 5.420468 1.105624 2.779166 2.522716 4.356597 5.878578 4.664659 5.049209 5.731256 6.405691 1.794908 1.791429 0.000000 5.757878 3.406841 4.423837 3.691579 2.798227 2.213246 4.653907 4.811283 3.451928 3.528606 1.105376 2.522468 4.661188 5.634798 5.348649 3.218966 3.049401 4.523496 3.846581 4.392057 3.792173 0.000000 6.079201 2.837972 4.148010 4.187117 2.793535 2.192555 4.859317 5.249876 4.552646 2.822678 1.104115 3.091715 5.248442 6.219246 5.436811 4.541782 4.220414 5.640141 2.640488 3.846207 3.151371 1.788261 0.000000 6.975594 4.104149 5.401757 4.669210 3.490041 2.197503 5.773116 5.414183 4.771474 2.779788 1.105630 2.521987 5.041090 6.396983 5.730641 4.334309 4.646574 5.860102 3.153558 3.792221 2.543614 1.791344 1.794887 0.000000 2.769809 2.111740 1.018508 3.331968 3.152323 4.541044 2.163287 4.353573 4.354012 5.073111 5.078899 5.278751 5.265146 4.776023 4.204293 5.265277 4.204786 4.776909 4.700949 5.170497 6.138506 5.179196 4.708447 6.143577 0.000000 1.8029147 0.7863547 0.7214364 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4309 LenP2D= 15289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.69D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -497.003924667901 -496.966296347092 0.037628320810 -497.208137646001 -0.241841298909 -497.206729038538 0.001408607463 -497.266000125514 -0.059271086977 -497.302720313609 -0.036720188094 -497.303126710274 -0.000406396665 -497.303518134254 -0.000391423981 -497.303524834195 -0.000006699941 -497.303526426666 -0.000001592471 -497.303485881657 0.000040545009 -497.303486016828 -0.000000135170 -497.303485977281 0.000000039547 -497.303486043751 -0.000000066470 -497.303486048695 -0.000000004944 -497.303486048800 -0.000000000105 -497.303486048812 -0.000000000013 -497.303486048829 -0.000000000017 -497.303486049 18 4.953242044793e+02 -2.461814779391e+03 8.174457765716e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.96086669e-01 5.12706846e-01 1.18662239e-03 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 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.077864656 0.014980610 -0.000300268 0.025123636 -0.010007962 0.000147401 -0.007476341 0.017015252 -0.000093475 0.002539283 -0.021729346 0.000058628 -0.015924746 0.015628393 -0.000029092 -0.001448433 0.002783741 0.000110999 0.069871036 -0.024915845 0.000298524 -0.002854478 0.007425320 0.009424350 -0.002786059 0.007377398 -0.009484723 0.004704039 -0.002578442 0.005260350 0.004734625 -0.002473884 -0.005326777 -0.000965683 -0.008284358 -0.000055893 0.004649677 0.003874000 -0.001001039 -0.003803516 0.001050035 -0.001482397 0.000287400 -0.003292920 0.003319648 0.004642066 0.003877901 0.001013656 0.000306007 -0.003309685 -0.003304313 -0.003811496 0.001067774 0.001451986 -0.001210511 -0.003960462 -0.001762875 -0.003054950 0.002461483 0.005362476 0.006352559 0.003727770 -0.000370821 -0.003055505 0.002508062 -0.005347919 -0.001202192 -0.004006419 0.001731625 0.006346677 0.003726348 0.000384854 -0.004098437 -0.002944763 -0.000004904 0.077864656 0.014027857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -497.312093438506 -497.312160245025 -0.000066806519 -497.312127473838 0.000032771187 -497.312184253233 -0.000056779395 -497.312186692361 -0.000002439128 -497.312186751302 -0.000000058942 -497.312186791985 -0.000000040682 -497.312186794328 -0.000000002343 -497.312186794394 -0.000000000066 -497.312186794391 0.000000000003 -497.312186794402 -0.000000000012 -497.312186794 11 4.948476373796e+02 -2.449241885539e+03 8.114620277509e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|25 H 1S|2S 1.13253 0.85916 0.97614 0.85090 1.03732 1.30101 1.03468 0.21537 0.45419 0.37955 1.16005 0.82997 0.90846 0.81388 0.85431 1.08936 0.87912 0.05038 0.17150 0.28298 1.15925 0.83106 0.83749 0.71076 0.89828 1.00122 1.17717 0.12119 0.20246 0.47196 1.17431 0.81390 0.72184 0.59573 0.85089 0.88021 0.86964 0.04869 0.05976 0.01775 1.17445 0.81389 0.76776 0.40310 0.92568 0.85239 0.75678 -0.13873 -0.02786 0.22395 1.17431 0.81412 0.72467 0.59442 0.84692 0.91362 0.86519 0.04718 0.15983 0.01641 1.17456 0.81399 0.79001 0.21537 0.88347 0.86103 0.73251 0.06687 0.11332 0.17396 1.17426 0.81428 0.72582 0.71025 0.93680 0.89522 0.87048 0.22444 0.19369 0.15614 1.17426 0.81428 0.72582 0.71024 0.93696 0.89582 0.86975 0.22472 0.19446 0.15530 1.17427 0.81429 0.72628 0.70051 0.90005 0.92583 0.87278 0.20735 0.22444 0.15603 1.17427 0.81429 0.72631 0.70051 0.90014 0.92606 0.87227 0.20763 0.22516 0.15530 0.51691 0.27693 0.50994 0.27803 0.50663 0.24508 0.51014 0.25861 0.50994 0.27792 0.51015 0.25865 0.50663 0.24508 0.50854 0.25537 0.51119 0.27073 0.51101 0.27286 0.51125 0.27033 0.50856 0.25562 0.51101 0.27253 0.48849 0.17755 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N C C C C C C C C H H H H H H H H H H H H H H -0.240836 -0.040017 -0.410832 -0.032722 0.248608 -0.156675 0.174903 -0.701377 -0.701600 -0.701830 -0.701943 0.206153 0.212035 0.248296 0.231246 0.212145 0.231195 0.248290 0.236089 0.218076 0.216135 0.218414 0.235816 0.216465 0.333966 0.00000 1.17537041e+00 4.93817011e-01 1.91072029e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9875 1.2552 0.0049 3.2405 -78.8097 -62.7196 -66.1065 3.1367 -0.0605 0.0069 -9.5977 6.4923 3.1055 3.1367 -0.0605 0.0069 40.8718 -22.7805 -0.2370 -21.9148 -1.5183 0.1005 -9.1531 -2.6637 -0.0969 0.0678 -1631.7904 -483.7837 -405.9194 6.4579 -1.8345 49.1689 0.8255 -1.3169 0.9151 -310.9709 -318.8047 -161.8947 0.2195 -0.5578 3.3928 0 -497.3121868 2.982E-9 3.542E-4 -7.1356849,4.826852,2.3088328,2.3320629,-0.044963,0.0050943 C01[X(C8H14N2O1)] 1.1753704 0.493817 0.0019107 @ 0.001202444 -0.000228234 0.000041670 0.000878870 0.000276611 0.000008925 -0.002347467 -0.000498423 0.000016317 -0.000242573 0.000231152 0.000038299 0.000374881 0.000257771 -0.000003166 0.000191154 -0.000118619 0.000000961 -0.000561507 0.000053949 -0.000118924 0.000190688 0.000060160 -0.000148810 0.000177484 0.000046211 0.000157942 -0.000116844 0.000171705 -0.000128048 -0.000122852 0.000174034 0.000120149 0.000117858 0.000099753 0.000001621 -0.000093497 -0.000112648 0.000041361 0.000084334 -0.000110821 0.000016922 -0.000014291 0.000089347 -0.000055132 -0.000090477 -0.000115439 -0.000037730 -0.000014229 0.000088262 0.000053992 0.000082388 -0.000112254 -0.000014891 0.000040153 0.000090716 0.000035992 0.000069260 -0.000070383 -0.000108438 -0.000114985 -0.000101088 0.000070608 0.000069147 -0.000071473 0.000107346 0.000040016 0.000089195 -0.000033426 -0.000114009 -0.000100901 -0.000072638 0.000314055 -0.000088584 0.000009098 140.09839999999997 AuxInfo=1/0/N:10,11,8,9,6,5,7,4,2,3,1/E:(1,2)(3,4)/CRV:6.3,7.3,9.2,11.1/rA:25O1N2NCC3CC3CCCCHHHHHHHHHHHHHH/rB:;s2;;s2s4;s5;s1s3s4;s4;s4;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000266888 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:10,11,8,9,6,5,7,4,2,3,1/E:(1,2)(3,4)/CRV:6.3,7.3,9.2,11.1/rA:25O1N2NCC3CC3CCCCHHHHHHHHHHHHHH/rB:;s2;;s2s4;s5;s1s3s4;s4;s4;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30733.inp" -scrdir="/scratch/" chk=000266888-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 000266888 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 2 2 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 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| 0.002329 0.000350 0.037073 0.014331 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.004878e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 645.6200599955 138 320 138 42 42 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:10,11,8,9,6,5,7,4,2,3,1/E:(1,2)(3,4)/CRV:6.3,7.3,9.2,11.1/rA:25O1N2NCC3CC3CCCCHHHHHHHHHHHHHH/rB:;s2;;s2s4;s5;s1s3s4;s4;s4;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.584471 0.000000 2.378802 1.423893 0.000000 2.538261 2.384562 2.332210 0.000000 3.625014 1.326301 2.205472 1.528836 0.000000 5.083679 2.478507 3.664269 2.710058 1.516542 0.000000 1.259911 2.373663 1.395642 1.554476 2.384833 3.871509 0.000000 3.142371 3.484306 3.429292 1.553315 2.565796 3.324936 2.538301 0.000000 3.142207 3.484862 3.429708 1.553284 2.566056 3.324198 2.538672 2.553957 0.000000 5.953876 3.074548 4.334296 3.767057 2.532989 1.553788 4.746889 3.957413 4.706084 0.000000 5.946786 3.083086 4.337195 3.757590 2.532522 1.554018 4.742050 4.698621 3.937604 2.556631 0.000000 5.275601 3.349391 4.317942 2.743097 2.126683 1.108303 4.178077 3.043023 3.050316 2.172895 2.172730 0.000000 4.176343 4.049234 4.293299 2.200507 2.897740 3.136278 3.508270 1.105262 2.796141 3.733094 4.517604 2.527463 0.000000 2.904212 4.310011 3.938464 2.180633 3.502625 4.366420 2.763238 1.104622 2.788501 5.061908 5.659268 4.011155 1.796041 0.000000 3.416968 3.436786 3.396865 2.212361 2.789659 3.551677 2.795991 1.104347 3.526277 3.765892 5.032315 3.486018 1.793607 1.789835 0.000000 4.176358 4.049323 4.293405 2.200441 2.897591 3.134996 3.508518 2.796411 1.105265 4.526840 3.709014 2.535948 2.583267 3.139858 3.815871 0.000000 3.416136 3.437834 3.397360 2.212274 2.790308 3.550989 2.796184 3.526245 1.104340 5.033733 3.745455 3.497505 3.815840 3.804410 4.391201 1.793653 0.000000 2.904509 4.310724 3.939242 2.180662 3.502891 4.365746 2.763980 2.788230 1.104620 5.669222 5.042002 4.016435 3.138926 2.566525 3.804426 1.796041 1.789815 0.000000 6.085189 2.827559 4.143827 4.194989 2.793259 2.192401 4.863091 4.574587 5.251571 1.104079 2.823482 3.091817 4.566761 5.661601 4.247763 5.251519 5.430029 6.224071 0.000000 5.771086 3.394448 4.419874 3.708401 2.799413 2.212861 4.663031 3.482330 4.829823 1.105366 3.528508 2.522103 3.256433 4.555106 3.077035 4.682949 5.360035 5.657181 1.788094 0.000000 6.981856 4.097422 5.399270 4.677173 3.490403 2.197369 5.777232 4.789157 5.420468 1.105623 2.779166 2.522716 4.356597 5.878577 4.664660 5.049208 5.731255 6.405692 1.794908 1.791429 0.000000 5.757878 3.406841 4.423836 3.691580 2.798227 2.213246 4.653907 4.811284 3.451929 3.528607 1.105377 2.522468 4.661188 5.634797 5.348649 3.218966 3.049400 4.523496 3.846581 4.392057 3.792174 0.000000 6.079200 2.837972 4.148010 4.187117 2.793535 2.192554 4.859317 5.249876 4.552646 2.822678 1.104116 3.091715 5.248442 6.219244 5.436811 4.541782 4.220413 5.640141 2.640487 3.846206 3.151370 1.788261 0.000000 6.975594 4.104149 5.401757 4.669211 3.490042 2.197503 5.773116 5.414182 4.771474 2.779787 1.105631 2.521987 5.041090 6.396983 5.730641 4.334309 4.646574 5.860102 3.153558 3.792220 2.543613 1.791345 1.794887 0.000000 2.769809 2.111741 1.018509 3.331969 3.152323 4.541044 2.163288 4.353574 4.354012 5.073111 5.078899 5.278752 5.265146 4.776023 4.204293 5.265277 4.204785 4.776909 4.700949 5.170497 6.138506 5.179197 4.708447 6.143577 0.000000 C8H14N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:10,11,8,9,6,5,7,4,2,3,1/E:(1,2)(3,4)/CRV:6.3,7.3,9.2,11.1/rA:25O1N2NCC3CC3CCCCHHHHHHHHHHHHHH/rB:;s2;;s2s4;s5;s1s3s4;s4;s4;s6;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8029148 0.7863548 0.7214364 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= 4465 NPrTT= 22428 LenC2= 4309 LenP2D= 15289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.69D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -497.017587693033 -496.911175198314 0.106412494719 -497.204806012773 -0.293630814459 -497.246957051370 -0.042151038597 -497.298386320161 -0.051429268791 -497.311195089988 -0.012808769828 -497.311995258080 -0.000800168092 -497.312115355488 -0.000120097407 -497.312127694784 -0.000012339296 -497.312181582383 -0.000053887599 -497.312181158408 0.000000423975 -497.312181768044 -0.000000609636 -497.312181814529 -0.000000046485 -497.312181838917 -0.000000024388 -497.312181839822 -0.000000000905 -497.312181839903 -0.000000000081 -497.312181839919 -0.000000000015 -497.312181839927 -0.000000000008 -497.312181840 18 4.948476840828e+02 -2.449242008729e+03 8.114620828104e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 402653184 MDV= 356577129 LenX= 356577129 LenY= 356557644 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348526. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.17D-15 1.28D-09 XBig12= 1.80D+02 9.14D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.17D-15 1.28D-09 XBig12= 1.03D+02 2.17D+00. 75 vectors produced by pass 2 Test12= 5.17D-15 1.28D-09 XBig12= 2.46D-01 6.34D-02. 75 vectors produced by pass 3 Test12= 5.17D-15 1.28D-09 XBig12= 8.53D-05 1.24D-03. 40 vectors produced by pass 4 Test12= 5.17D-15 1.28D-09 XBig12= 9.55D-09 1.19D-05. 3 vectors produced by pass 5 Test12= 5.17D-15 1.28D-09 XBig12= 6.17D-13 8.32D-08. 1 vectors produced by pass 6 Test12= 5.17D-15 1.28D-09 XBig12= 2.36D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 344 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.952 2.413 97.239 0.033 0.091 81.410 212.291 7.411 185.175 0.142 0.536 123.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT860.300S Sat Mar 3 08:53:16 2018 -18.74515 -14.05550 -14.04116 -10.00431 -9.94592 -9.93996 -9.92353 -9.90366 -9.90366 -9.89076 -9.89057 -0.96930 -0.92625 -0.77874 -0.74129 -0.71351 -0.63457 -0.62069 -0.61983 -0.57646 -0.52288 -0.49897 -0.46395 -0.41922 -0.41054 -0.40949 -0.39497 -0.37321 -0.37305 -0.35446 -0.34906 -0.34203 -0.34180 -0.33486 -0.31826 -0.31232 -0.31112 -0.30044 -0.29674 -0.25099 -0.20578 -0.20475 -0.06585 -0.01109 0.05762 0.06676 0.08616 0.10390 0.10451 0.10909 0.11628 0.12323 0.12546 0.13304 0.15065 0.15323 0.15623 0.16917 0.17603 0.17785 0.18357 0.18414 0.20371 0.21002 0.21741 0.22183 0.23602 0.23786 0.26664 0.27843 0.28270 0.28859 0.29987 0.31224 0.31850 0.32883 0.35434 0.36099 0.37504 0.38676 0.39499 0.40708 0.41056 0.42625 0.46475 0.46951 0.48081 0.49855 0.51724 0.51957 0.53426 0.54765 0.56254 0.60188 0.62862 0.65117 0.65309 0.66242 0.73780 0.79502 0.81560 0.82538 0.84885 0.88682 0.91035 0.93392 0.95392 0.96839 1.01801 1.04640 1.07672 1.08017 1.09404 1.09595 1.11822 1.13585 1.13998 1.15572 1.16750 1.22335 1.23077 1.27314 1.28530 1.34977 1.39018 1.47476 1.72476 22.40930 22.49289 22.57785 22.61317 22.62347 22.63666 22.67384 22.69885 31.43133 31.51727 41.56535 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N C C C C C C C C H H H H H H H H H H H H H H -0.240839 -0.040012 -0.410822 -0.032686 0.248547 -0.156620 0.174926 -0.701411 -0.701609 -0.701847 -0.701957 0.206141 0.212040 0.248301 0.231253 0.212143 0.231199 0.248291 0.236089 0.218078 0.216138 0.218415 0.235813 0.216467 0.333962 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.240839 -0.040012 -0.076860 -0.032686 0.248547 0.049520 0.174926 -0.009817 -0.009976 -0.031542 -0.031261 0.00000 1.16696428e+00 5.13290019e-01 5.40772014e-03 1.20952137e+02 2.41325761e+00 9.72391586e+01 3.28388109e-02 9.14280035e-02 8.14101618e+01 -15.4989 0.0004 0.0006 0.0008 4.6021 12.9217 15.5427 74.2685 142.9246 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 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