Gaussian 09 GINC-KIMIK2121 CBGUSER 000136809 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 170.14579999999995 0 1 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:25N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s2;s3;s5;s6;s7;s8;s9s11;s10s12;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18844.inp" -scrdir="/scratch/" chk=000136809.chk nprocshared=8 mem=21GB #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 000136809 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R26 1 1 2 2 2 3 3 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 4 25 4 5 7 4 6 8 9 15 10 16 11 17 12 18 13 19 14 20 13 21 14 22 23 24 1.313 1.026 1.4542 1.3949 1.3949 1.5008 1.3722 1.3722 1.3949 1.0855 1.3949 1.0854 1.3949 1.0866 1.395 1.0854 1.3948 1.0862 1.3947 1.0861 1.3949 1.0862 1.395 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 4 4 6 1 1 2 2 2 9 3 3 10 2 2 11 3 3 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 25 5 7 7 6 8 8 2 3 3 9 15 15 10 16 16 11 17 17 12 18 18 13 19 19 14 20 20 13 21 21 14 22 22 11 23 23 12 24 24 110.3794 120.0019 119.9996 119.9986 118.3105 118.3169 123.3726 120.4051 118.297 121.2978 120.0024 122.6327 117.3649 118.3166 121.8524 119.831 119.9955 121.8499 118.1546 118.3066 121.8551 119.8382 120.0006 120.0292 119.9701 119.999 119.9994 120.0015 120.0018 120.0301 119.9681 119.999 120.0029 119.998 120.001 119.9961 120.0029 120.006 119.9996 119.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 5 5 7 7 4 4 7 7 4 4 5 5 6 6 8 8 4 4 8 8 4 4 6 6 2 2 15 15 3 3 16 16 2 2 17 17 3 3 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 4 4 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 2 3 1 3 1 3 9 15 9 15 11 17 11 17 1 2 1 2 10 16 10 16 12 18 12 18 13 19 13 19 14 20 14 20 13 21 13 21 14 22 14 22 11 23 11 23 12 24 12 24 9 23 9 23 10 24 10 24 179.9447 0.0621 -179.8768 0.0022 0.0987 179.9777 179.9897 -0.0243 0.0142 -179.9998 -179.9803 0.0154 -0.0047 179.9909 -90.1198 89.9986 89.8596 -90.0219 179.9907 -0.0068 0.0124 -179.9852 -179.9781 -0.0007 0.0002 179.9776 -0.0142 179.9966 179.9991 0.0099 -0.0154 179.9917 179.9822 -0.0107 -0.0047 179.9966 179.9994 0.0008 -0.0097 179.9956 -179.9876 0.0177 0.0047 -179.998 179.994 -0.0088 0.0063 -179.9945 179.9991 -0.0016 0.0047 -179.9925 -179.9966 0.0061 0.0065 -179.9927 -179.9988 0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 150 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= 5671 NPrTT= 29247 LenC2= 5305 LenP2D= 18385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 8.77D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00753 0.01371 0.01423 0.01910 0.01929 0.02154 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02164 0.02217 0.02299 0.02319 0.02437 0.02843 0.12974 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16136 0.17626 0.21444 0.22000 0.22000 0.22010 0.22164 0.23694 0.24336 0.24978 0.25146 0.25756 0.31700 0.35179 0.35257 0.35260 0.35267 0.35269 0.35273 0.35300 0.35323 0.35345 0.35364 0.37058 0.42205 0.42471 0.42508 0.43375 0.43936 0.45685 0.46478 0.46484 0.46495 0.46552 0.47661 0.50124 0.50787 0.66012 RFO step: Lambda=-1.34577262D-06. 1 2 3 0.00156802 0.00000188 0.00000000 0.00000068 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 2.49002 1.96958 2.82523 2.68581 2.68939 2.85678 2.68215 2.68216 2.66911 2.07007 2.67075 2.07135 2.66038 2.06808 2.67075 2.07135 2.67070 2.07066 2.67306 2.07071 2.67887 2.07097 2.67305 2.07071 2.07116 2.07068 1.95350 2.11488 2.09117 2.07713 2.10104 2.10101 2.08039 2.07735 2.13326 2.07258 2.10210 2.08837 2.09272 2.10066 2.08624 2.09629 2.10199 2.05907 2.12212 2.10066 2.08623 2.09630 2.09709 2.09205 2.09404 2.09774 2.08976 2.09568 2.09842 2.09150 2.09327 2.09774 2.08977 2.09567 2.08963 2.09650 2.09705 2.08916 2.09702 2.09701 3.14130 0.00031 -3.14043 0.00058 0.00109 -3.14108 3.14157 0.00003 0.00004 -3.14150 -3.14158 0.00003 -0.00005 3.14156 -1.55397 1.58822 1.54594 -1.59505 3.09217 -0.04910 -0.00823 3.13368 -3.09226 0.04914 0.00815 -3.13365 -0.00001 -3.14158 3.14153 -0.00004 0.00320 -3.13859 -3.13871 0.00268 0.00002 -3.14155 -3.14158 0.00003 -0.00303 3.13875 3.13877 -0.00264 -0.00002 -3.14159 3.14155 -0.00002 0.00201 -3.14131 -3.13939 0.00048 0.00001 3.14158 3.14159 -0.00003 -0.00209 3.14123 3.13931 -0.00055 -0.00048 -0.00036 0.00001 -0.00021 0.00004 -0.00001 -0.00011 -0.00012 0.00009 -0.00005 0.00007 -0.00006 -0.00002 -0.00001 0.00007 -0.00006 -0.00004 -0.00004 0.00000 -0.00002 0.00004 -0.00004 0.00000 -0.00002 -0.00003 -0.00006 -0.00029 0.00001 -0.00017 0.00017 -0.00002 -0.00004 0.00007 -0.00026 0.00007 0.00019 -0.00010 0.00016 -0.00005 -0.00002 0.00002 0.00000 -0.00006 0.00002 0.00004 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00006 0.00011 -0.00004 0.00001 0.00000 -0.00002 0.00006 -0.00002 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00005 -0.00008 -0.00034 0.00003 -0.00007 0.00035 -0.00005 -0.00005 0.00008 0.00002 0.00018 -0.00003 0.00014 -0.00001 0.00017 -0.00003 0.00009 0.00001 0.00005 0.00002 0.00003 0.00001 0.00005 0.00002 0.00003 0.00003 -0.00042 -0.00013 0.00013 0.00000 -0.00010 -0.00010 0.00020 -0.00005 -0.00019 0.00023 0.00002 0.00020 -0.00022 -0.00010 0.00021 -0.00011 0.00001 0.00038 -0.00040 -0.00010 0.00021 -0.00011 0.00000 -0.00001 0.00002 -0.00003 0.00010 -0.00006 0.00001 -0.00006 0.00005 -0.00003 0.00010 -0.00007 -0.00004 0.00001 0.00003 0.00007 -0.00003 -0.00004 0.00004 -0.00003 -0.00004 0.00002 -0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00010 0.00003 0.00014 0.00008 -0.00002 0.00023 -0.00006 0.00019 0.00002 -0.00023 0.00006 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00012 0.00006 -0.00013 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00006 0.00013 0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00015 -0.00012 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00019 0.00015 0.00013 0.00009 -0.00072 -0.00067 0.00053 -0.00046 0.00018 -0.00047 -0.00014 -0.00016 0.00010 -0.00015 -0.00006 -0.00013 -0.00021 -0.00003 -0.00005 -0.00013 -0.00021 -0.00013 -0.00003 -0.00008 0.00005 -0.00012 -0.00003 -0.00009 -0.00010 -0.00020 -0.00093 0.00021 -0.00082 0.00061 0.00008 0.00001 -0.00003 -0.00086 0.00046 0.00040 -0.00046 0.00058 -0.00012 0.00001 -0.00014 0.00013 -0.00026 -0.00046 0.00071 0.00000 -0.00014 0.00014 0.00002 0.00017 -0.00019 0.00012 -0.00010 -0.00002 -0.00024 0.00066 -0.00042 0.00013 -0.00012 -0.00001 0.00033 -0.00007 -0.00025 -0.00023 0.00011 0.00012 0.00079 -0.00023 -0.00028 0.00071 -0.00031 0.00068 -0.00011 -0.00002 -0.00008 0.00001 0.00009 0.00004 0.00006 0.00001 -0.00216 -0.00318 -0.00067 -0.00169 0.00097 0.00123 -0.00050 -0.00024 -0.00103 -0.00119 0.00044 0.00028 0.00005 0.00005 -0.00004 -0.00004 0.00054 0.00025 0.00027 -0.00001 -0.00003 -0.00004 0.00003 0.00002 -0.00043 -0.00017 -0.00026 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00051 0.00014 -0.00023 0.00042 0.00001 0.00001 0.00002 0.00002 0.00046 -0.00019 0.00020 -0.00045 -0.00067 -0.00075 0.00019 -0.00043 0.00011 -0.00012 -0.00019 -0.00021 0.00018 -0.00014 0.00011 -0.00016 -0.00006 -0.00003 0.00012 -0.00016 -0.00011 -0.00012 0.00002 -0.00006 0.00008 -0.00011 0.00002 -0.00006 -0.00008 -0.00017 -0.00135 0.00008 -0.00069 0.00061 -0.00002 -0.00010 0.00017 -0.00091 0.00027 0.00064 -0.00044 0.00078 -0.00034 -0.00009 0.00007 0.00003 -0.00024 -0.00007 0.00031 -0.00011 0.00007 0.00004 0.00002 0.00015 -0.00017 0.00008 0.00000 -0.00008 -0.00023 0.00059 -0.00036 0.00010 -0.00002 -0.00008 0.00029 -0.00006 -0.00023 -0.00015 0.00008 0.00008 0.00083 -0.00026 -0.00032 0.00073 -0.00034 0.00070 -0.00011 -0.00002 -0.00008 0.00001 0.00009 0.00003 0.00007 0.00001 -0.00206 -0.00314 -0.00053 -0.00162 0.00095 0.00146 -0.00055 -0.00004 -0.00100 -0.00142 0.00050 0.00008 0.00006 0.00005 -0.00003 -0.00004 0.00066 0.00031 0.00014 -0.00021 -0.00003 -0.00004 0.00003 0.00002 -0.00055 -0.00023 -0.00013 0.00019 -0.00002 -0.00003 -0.00001 -0.00002 -0.00070 -0.00001 -0.00035 0.00034 0.00001 0.00001 0.00002 0.00002 0.00065 -0.00004 0.00032 -0.00037 2.48935 1.96883 2.82542 2.68539 2.68950 2.85667 2.68196 2.68196 2.66929 2.06993 2.67086 2.07120 2.66032 2.06805 2.67087 2.07120 2.67058 2.07054 2.67308 2.07065 2.67895 2.07086 2.67307 2.07065 2.07108 2.07051 1.95215 2.11496 2.09048 2.07774 2.10102 2.10092 2.08056 2.07644 2.13352 2.07322 2.10166 2.08914 2.09238 2.10056 2.08631 2.09632 2.10175 2.05900 2.12244 2.10055 2.08630 2.09634 2.09711 2.09221 2.09386 2.09782 2.08976 2.09560 2.09819 2.09209 2.09291 2.09783 2.08976 2.09560 2.08992 2.09644 2.09683 2.08900 2.09709 2.09709 -3.14106 0.00004 -3.14075 0.00131 0.00075 -3.14037 3.14146 0.00001 -0.00004 -3.14149 -3.14148 0.00006 0.00002 3.14157 -1.55603 1.58507 1.54541 -1.59667 3.09312 -0.04764 -0.00878 3.13364 -3.09326 0.04772 0.00865 -3.13356 0.00005 -3.14153 3.14150 -0.00009 0.00385 -3.13828 -3.13857 0.00248 -0.00001 -3.14159 -3.14156 0.00005 -0.00358 3.13852 3.13863 -0.00245 -0.00004 3.14157 3.14154 -0.00004 0.00131 -3.14132 -3.13973 0.00082 0.00002 -3.14159 -3.14158 -0.00001 -0.00145 3.14119 3.13964 -0.00092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000483 0.000081 0.005211 0.001568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.299170e-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 R26 1 1 2 2 2 3 3 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 4 25 4 5 7 4 6 8 9 15 10 16 11 17 12 18 13 19 14 20 13 21 14 22 23 24 1.3177 1.0423 1.495 1.4213 1.4232 1.5117 1.4193 1.4193 1.4124 1.0954 1.4133 1.0961 1.4078 1.0944 1.4133 1.0961 1.4133 1.0957 1.4145 1.0958 1.4176 1.0959 1.4145 1.0958 1.096 1.0958 -DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 4 4 4 5 4 4 6 1 1 2 2 2 9 3 3 10 2 2 11 3 3 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 25 5 7 7 6 8 8 2 3 3 9 15 15 10 16 16 11 17 17 12 18 18 13 19 19 14 20 20 13 21 21 14 22 22 11 23 23 12 24 24 111.9272 121.1737 119.8154 119.0109 120.3809 120.3792 119.1975 119.0233 122.2265 118.7501 120.4415 119.6545 119.904 120.3588 119.5327 120.1085 120.4354 117.9759 121.5887 120.3588 119.5321 120.109 120.1547 119.8658 119.9795 120.1917 119.7346 120.0737 120.2305 119.834 119.9355 120.1915 119.7352 120.0733 119.727 120.1207 120.1524 119.6999 120.1502 120.1498 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 25 25 5 5 7 7 4 4 7 7 4 4 5 5 6 6 8 8 4 4 8 8 4 4 6 6 2 2 15 15 3 3 16 16 2 2 17 17 3 3 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 4 4 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 2 3 1 3 1 3 9 15 9 15 11 17 11 17 1 2 1 2 10 16 10 16 12 18 12 18 13 19 13 19 14 20 14 20 13 21 13 21 14 22 14 22 11 23 11 23 12 24 12 24 9 23 9 23 10 24 10 -180.0169 0.0175 -179.9336 0.0333 0.0627 -179.9705 179.9986 0.0018 0.0024 -179.9944 -179.9991 0.0017 -0.0028 179.998 -89.0361 90.9982 88.5758 -91.3899 177.1684 -2.8135 -0.4715 179.5466 -177.1733 2.8153 0.4667 -179.5447 -0.0004 -179.9993 179.9964 -0.0025 0.1831 -179.828 -179.8351 0.1538 0.0012 -179.9977 -179.9995 0.0015 -0.1735 179.8371 179.838 -0.1514 -0.0012 180.0 179.9977 -0.001 0.1152 -179.9839 -179.8736 0.0273 0.0008 -180.0005 -180.0003 -0.0016 -0.12 179.9791 179.8693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:25N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s2;s3;s5;s6;s7;s8;s9s11;s10s12;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402379 0.000000 2.417557 2.575800 0.000000 1.312988 1.454225 1.500803 0.000000 3.661784 1.394900 2.932307 2.467617 0.000000 3.239901 3.384430 1.372236 2.467556 3.542062 0.000000 2.817205 1.394912 3.846417 2.467598 2.416031 4.629339 0.000000 3.238003 3.384673 1.372198 2.467606 3.542410 2.416101 4.629303 0.000000 4.817757 2.416025 4.326853 3.746654 1.394851 4.859321 2.789803 4.859605 0.000000 4.492374 4.637989 2.375848 3.746648 4.553512 1.394891 5.947927 2.789922 5.815772 0.000000 4.211770 2.415996 4.991793 3.746639 2.789689 5.700687 1.394903 5.700599 2.415946 6.961804 0.000000 4.490944 4.638249 2.375765 3.746676 4.553927 2.789735 5.947983 1.394977 5.816188 2.416001 6.961858 0.000000 5.037454 2.789754 5.184699 4.243980 2.415896 5.795559 2.416065 5.795627 1.394777 6.905710 1.394903 6.905933 0.000000 5.001619 5.151668 2.743129 4.243932 4.982973 2.415839 6.507741 2.416163 6.239414 1.394692 7.513357 1.394981 7.398637 0.000000 4.035961 2.181073 2.589976 2.729332 1.085498 3.040623 3.416678 3.041277 2.125053 3.796382 3.874360 3.797059 3.381072 4.122910 0.000000 3.310401 3.430355 2.152503 2.686648 3.685437 1.085430 4.498711 3.400821 4.885357 2.151788 5.524795 3.875161 5.686565 3.398296 3.383877 0.000000 2.524842 2.173987 4.212155 2.716330 3.412846 5.009728 1.086619 5.009556 3.876015 6.370635 2.134689 6.370545 3.387978 6.951761 4.338160 4.827930 0.000000 3.307119 3.430892 2.152513 2.686801 3.686166 3.400864 4.498745 1.085450 4.885998 3.875369 5.524747 2.151959 5.686819 3.398700 3.385055 4.299302 4.827687 0.000000 5.776724 3.400546 4.946188 4.620054 2.154499 5.355153 3.876002 5.355496 1.086200 6.118356 3.400080 6.118861 2.153803 6.466487 2.437500 5.430838 4.962176 5.431581 0.000000 5.307155 5.443770 3.364330 4.619645 5.303818 2.154135 6.709452 3.876022 6.481210 1.086099 7.674165 3.400249 7.575405 2.153978 4.542236 2.477871 7.129109 4.961468 6.711996 0.000000 4.862037 3.400503 5.956924 4.620047 3.875845 6.669270 2.154519 6.669060 3.400006 7.967272 1.086156 7.967217 2.153859 8.542537 4.960440 6.429046 2.451263 6.428763 4.296665 8.665072 0.000000 5.305096 5.444262 3.364274 4.619774 5.304532 3.875814 6.709652 2.154233 6.481959 3.400161 7.674367 1.086079 7.575870 2.154184 4.543299 4.961240 7.129084 2.478134 6.712885 4.297102 8.665103 0.000000 6.100601 3.875798 6.242763 5.330023 3.400057 6.812793 3.400260 6.812856 2.153950 7.879629 2.154136 7.879868 1.086043 8.362234 4.270724 6.674842 4.279779 6.675089 2.480343 8.508768 2.480526 8.509263 0.000000 6.063497 6.211251 3.829236 5.330039 5.951091 3.400099 7.577593 3.400367 7.147749 2.153964 8.549516 2.154168 8.362345 1.086107 5.023097 4.294845 8.037136 4.295206 7.269377 2.480814 9.590485 2.480949 9.292026 0.000000 1.025999 3.271212 2.408728 1.927394 4.394989 3.094178 3.834958 3.091612 5.651245 4.167504 5.227605 4.165469 5.995203 4.610386 4.565482 3.281571 3.528660 3.277251 6.546659 4.961670 5.887502 4.958708 7.069536 5.615466 0.000000 1.6152470 0.4173290 0.3753191 -9.90940 -9.90810 -9.90790 -9.90786 -9.90633 -9.90492 -9.90413 -9.90308 -9.89971 -0.84344 -0.79346 -0.78518 -0.70215 -0.69031 -0.68823 -0.68091 -0.59096 -0.56028 -0.55942 -0.54439 -0.51071 -0.48522 -0.45442 -0.43279 -0.41985 -0.41065 -0.40077 -0.38711 -0.38687 -0.38307 -0.37413 -0.34507 -0.33949 -0.31949 -0.31600 -0.30471 -0.30339 -0.28789 -0.24319 -0.23973 -0.23099 -0.21976 -0.19957 -0.07814 -0.04559 -0.03872 -0.03348 0.01149 0.09116 0.09602 0.09905 0.10682 0.11735 0.12934 0.13439 0.13843 0.14028 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15985 0.83027 0.89340 0.80061 1.07828 0.99400 0.82853 0.19236 0.19408 0.32399 1.17430 0.81382 0.75964 0.38393 0.92067 0.93193 0.78945 -0.13737 -0.25899 0.22767 1.17428 0.81378 0.75595 0.38507 0.89256 0.81190 0.94327 -0.04761 0.16829 -0.15433 1.17446 0.81366 0.77437 0.40964 0.92736 0.90114 0.72167 0.14522 0.05799 0.21715 1.17435 0.81391 0.75438 0.55611 0.95212 0.93264 0.74907 0.13740 0.06939 0.22810 1.17432 0.81398 0.75153 0.52243 0.90063 0.80278 0.94486 0.09242 0.20015 0.17911 1.17435 0.81396 0.75506 0.54374 0.92121 0.97144 0.73620 0.04154 0.21340 0.20909 1.17432 0.81398 0.75153 0.52247 0.90060 0.80282 0.94482 0.09246 0.20041 0.17889 1.17437 0.81409 0.75529 0.50957 0.92352 0.94737 0.75764 -0.04324 0.16737 0.24706 1.17439 0.81411 0.75658 0.50646 0.89223 0.78895 0.94212 0.06038 0.19383 0.09787 1.17438 0.81409 0.75512 0.51700 0.94563 0.92687 0.75388 0.12122 -0.02119 0.24601 1.17439 0.81411 0.75658 0.50659 0.89217 0.78887 0.94207 0.06039 0.19372 0.09811 1.17440 0.81410 0.75820 0.51558 0.94190 0.93157 0.74592 0.10815 0.01358 0.23660 1.17438 0.81414 0.75511 0.51898 0.90821 0.80035 0.91873 0.16680 0.22220 -0.03180 0.51886 0.22407 0.51889 0.21738 0.51425 0.19748 0.51887 0.21735 0.52052 0.24665 0.52053 0.24297 0.52048 0.24474 0.52054 0.24297 0.52057 0.24429 0.52002 0.24401 0.51279 0.24654 1.0683 2.1075 -0.0003 2.3628 -68.9088 -83.3574 -79.1890 -0.8763 -0.0026 0.0018 8.2429 -6.2057 -2.0372 -0.8763 -0.0026 0.0018 -20.3578 17.3689 0.0088 -3.3945 16.0178 -0.0239 22.3693 -1.1847 0.0002 0.0374 -2796.2601 -705.6554 -307.0410 73.6500 -0.0289 -63.0987 -0.0478 -0.0211 0.0487 -592.1618 -575.5709 -184.6420 -0.0088 0.0340 12.2866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:25N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s2;s3;s5;s6;s7;s8;s9s11;s10s12;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425473 0.000000 2.479135 2.587419 0.000000 1.317662 1.495047 1.511745 0.000000 3.720967 1.421270 2.959900 2.540665 0.000000 3.360625 3.459460 1.419333 2.543660 3.614660 0.000000 2.843138 1.423162 3.890772 2.525147 2.450982 4.738524 0.000000 3.357342 3.462611 1.419338 2.543643 3.620049 2.448361 4.741189 0.000000 4.884861 2.459504 4.372055 3.834983 1.412434 4.946725 2.827218 4.952728 0.000000 4.630135 4.738231 2.457555 3.842459 4.656762 1.413299 6.079319 2.826102 5.933041 0.000000 4.250796 2.457069 5.044478 3.820656 2.825745 5.814283 1.407814 5.818211 2.448224 7.099865 0.000000 4.627784 4.740507 2.457564 3.842453 4.660892 2.826107 6.081379 1.413302 5.937982 2.446309 7.103049 0.000000 5.100909 2.842472 5.243471 4.337453 2.449038 5.905682 2.449717 5.911007 1.413272 7.042784 1.417594 7.047196 0.000000 5.151490 5.267676 2.842008 4.352913 5.104693 2.451328 6.654245 2.451323 6.375561 1.414523 7.667886 1.414518 7.553572 0.000000 4.063382 2.181880 2.567705 2.756632 1.095433 3.053907 3.444657 3.059805 2.176620 3.853777 3.921177 3.858385 3.440458 4.203226 0.000000 3.415932 3.489473 2.179379 2.747184 3.739319 1.096114 4.593303 3.441082 4.954777 2.180160 5.623075 3.922216 5.779643 3.444653 3.383243 0.000000 2.473579 2.164322 4.202273 2.700207 3.431694 5.069048 1.094381 5.070200 3.921299 6.448625 2.189448 6.449531 3.451777 7.042213 4.333974 4.879989 0.000000 3.410195 3.494991 2.179377 2.747144 3.748529 3.441076 4.598160 1.096113 4.965377 3.922210 5.630257 2.180167 5.789266 3.444651 3.392657 4.345585 4.882098 0.000000 5.854293 3.450473 4.995013 4.715021 2.176470 5.435528 3.922965 5.442194 1.095748 6.229913 3.442196 6.235651 2.178447 6.597838 2.504210 5.493766 5.017018 5.505432 0.000000 5.445441 5.547386 3.447730 4.717600 5.411209 2.175854 6.843096 3.921867 6.602956 1.095772 7.815052 3.440711 7.715893 2.180604 4.610522 2.506641 7.210779 5.017972 6.829270 0.000000 4.899346 3.448543 6.017868 4.695959 3.921656 6.793102 2.172108 6.796661 3.441361 8.114449 1.095911 8.117401 2.181999 8.705757 5.017088 6.538777 2.526340 6.545315 4.348050 8.814891 0.000000 5.441908 5.550830 3.447743 4.717597 5.417497 3.921873 6.846341 2.175864 6.610811 3.440710 7.820176 1.095773 7.723022 2.180597 4.617333 5.017979 7.212221 2.506662 6.838529 4.348500 8.819706 0.000000 6.172411 3.938484 6.311268 5.433456 3.442343 6.930334 3.442261 6.936016 2.180181 8.024334 2.184414 8.029183 1.096011 8.525168 4.345638 6.775532 4.360804 6.785812 2.510810 8.657142 2.515009 8.665096 0.000000 6.221784 6.339162 3.937766 5.448560 6.086909 3.444412 7.735212 3.444406 7.299167 2.181415 8.716537 2.181406 8.531251 1.095759 5.124503 4.350185 8.137604 4.350183 7.418015 2.513994 9.765859 2.513977 9.469620 0.000000 1.042254 3.329785 2.532328 1.961686 4.500981 3.263218 3.881967 3.257515 5.762047 4.355168 5.288796 4.350951 6.091936 4.810411 4.644729 3.427029 3.483772 3.417393 6.672549 5.146551 5.937881 5.140239 7.173666 5.822118 0.000000 1.5586394 0.4011182 0.3603837 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= 161 161 161 161 161 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= 5671 NPrTT= 29247 LenC2= 5281 LenP2D= 18244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.55D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -555.738486044483 -555.807061242091 -0.068575197608 -555.897963960702 -0.090902718611 -555.429901163728 0.468062796974 -555.882963997387 -0.453062833659 -555.945322565173 -0.062358567787 -555.945527347554 -0.000204782380 -555.945590268451 -0.000062920897 -555.945595678705 -0.000005410254 -555.945658005482 -0.000062326777 -555.945658123714 -0.000000118232 -555.945658241588 -0.000000117873 -555.945658419235 -0.000000177647 -555.945658442621 -0.000000023386 -555.945658443350 -0.000000000729 -555.945658443412 -0.000000000062 -555.945658443426 -0.000000000015 -555.945658443 17 5.539186274521e+02 -2.848834870772e+03 9.602923238525e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 2818572288 MDV= 2731306483 LenX= 2731306483 LenY= 2731279798 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.20294953e-01 8.29167667e-01 -1.36251870e-04 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.015145759 -0.005181643 0.000054342 0.009692210 -0.003075599 0.000038041 -0.051837377 -0.015524523 0.000151217 0.019010488 -0.017463998 -0.000183229 0.001579711 0.017472550 0.000028124 0.014534253 0.007775744 0.024879443 -0.018562425 -0.011279370 0.000011997 0.014650684 0.007733146 -0.024926889 -0.000484815 0.010116768 -0.000027589 0.007372495 0.002527398 0.013367818 -0.005895190 -0.007313003 0.000005908 0.007391354 0.002541952 -0.013172203 -0.011289844 0.009548980 -0.000003137 0.012151571 0.006494001 -0.000214496 0.008300450 -0.001579402 -0.000001909 -0.004852954 -0.001766262 0.004232158 0.006923394 -0.004952776 0.000004531 -0.004841140 -0.001762129 -0.004219581 0.000095080 0.006416673 -0.000001159 0.003276343 0.001587578 0.005664949 -0.005562547 -0.003312852 0.000002485 0.003281996 0.001580022 -0.005678575 -0.005899245 0.003781749 -0.000005691 0.005759458 0.003182947 -0.000007583 0.010351810 -0.007547950 0.000001029 0.051837377 0.010492499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -555.958189578046 -555.958212734823 -0.000023156777 -555.958207454722 0.000005280101 -555.958215150603 -0.000007695881 -555.958215414607 -0.000000264003 -555.958215435824 -0.000000021217 -555.958215441055 -0.000000005232 -555.958215441941 -0.000000000885 -555.958215441976 -0.000000000035 -555.958215441981 -0.000000000006 -555.958215442 10 5.529658680882e+02 -2.820623026407e+03 9.467700685891e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431098. IVT= 99600 IEndB= 99600 NGot= 2818572288 MDV= 2731306483 LenX= 2731306483 LenY= 2731279798 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15988 0.83026 0.89469 0.80707 1.08130 0.97875 0.82839 0.21145 0.18049 0.32455 1.17439 0.81389 0.75619 0.43862 0.90258 0.91610 0.77697 -0.12532 -0.24419 0.23555 1.17437 0.81386 0.75210 0.44381 0.87655 0.80061 0.91940 -0.03658 0.16416 -0.14653 1.17451 0.81373 0.77233 0.42877 0.91323 0.89401 0.71929 0.14515 0.04884 0.22332 1.17440 0.81396 0.75382 0.57517 0.94460 0.91912 0.74273 0.12919 0.06695 0.23429 1.17440 0.81403 0.75224 0.54771 0.88807 0.79059 0.92855 0.08702 0.20886 0.17002 1.17440 0.81400 0.75513 0.56009 0.90926 0.96513 0.73020 0.03583 0.20377 0.21639 1.17440 0.81403 0.75224 0.54776 0.88792 0.79072 0.92854 0.08673 0.20923 0.17007 1.17441 0.81413 0.75500 0.52287 0.91217 0.93976 0.75498 -0.04159 0.15812 0.25123 1.17442 0.81415 0.75601 0.52051 0.88391 0.78405 0.93368 0.06150 0.20079 0.08980 1.17442 0.81414 0.75473 0.52913 0.93751 0.91614 0.75141 0.11904 -0.02051 0.24980 1.17442 0.81415 0.75601 0.52050 0.88395 0.78402 0.93368 0.06197 0.20038 0.08967 1.17444 0.81414 0.75774 0.53216 0.93292 0.92030 0.74152 0.10385 0.01475 0.24255 1.17442 0.81417 0.75530 0.53725 0.90200 0.79034 0.90892 0.16199 0.22401 -0.03003 0.51418 0.23570 0.51457 0.23482 0.51016 0.20501 0.51457 0.23482 0.51584 0.25703 0.51559 0.25387 0.51579 0.25543 0.51559 0.25388 0.51580 0.25464 0.51552 0.25350 0.50362 0.25478 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 N C C C C C C C C C C C C C H H H H H H H H H H H -0.296827 0.355226 0.238249 -0.133187 -0.354231 -0.361484 -0.364193 -0.361639 -0.241065 -0.218824 -0.225810 -0.218756 -0.234383 -0.238378 0.250123 0.250605 0.284831 0.250610 0.227131 0.230536 0.228780 0.230531 0.229567 0.230983 0.241604 0.00000 4.94071530e-01 7.49998261e-01 4.84794033e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2558 1.9063 0.0012 2.2828 -68.8526 -82.8885 -79.7006 -0.9991 -0.0207 0.0200 8.2946 -5.7412 -2.5534 -0.9991 -0.0207 0.0200 -17.5474 13.4041 0.0335 -2.9825 19.3843 -0.0258 24.2310 -1.0116 0.0378 0.0675 -2895.8096 -718.4894 -314.6584 72.4146 0.0224 -76.4264 -0.4770 0.3875 -0.3261 -619.3704 -599.1630 -191.2762 0.0059 0.1747 11.6646 0 -555.9582154 6.18E-9 1.178E-4 6.1668513,-4.2684637,-1.8983876,-0.742827,-0.0154264,0.0148344 C01 [X(C13H11N1)] 0.4940715 0.7499983 0.0004848 @ 0.000047615 0.000209419 -0.000008901 -0.000251184 0.000294432 0.000030012 0.000274474 -0.000065945 0.000018118 0.000232852 -0.000332591 -0.000056783 0.000321456 -0.000314693 0.000003921 -0.000232310 -0.000010118 -0.000010699 0.000023243 -0.000133216 0.000006490 -0.000230182 -0.000045661 0.000009923 -0.000100778 0.000073538 -0.000003496 0.000055458 -0.000021348 -0.000003375 -0.000038161 -0.000148225 -0.000001959 0.000057153 -0.000017196 0.000008677 0.000075583 0.000068665 -0.000000471 0.000079452 0.000110375 -0.000000550 -0.000086692 0.000066203 -0.000000626 0.000046727 -0.000005824 -0.000046077 0.000009431 0.000012519 -0.000000197 0.000045472 -0.000004726 0.000046275 -0.000022731 -0.000041254 -0.000000462 -0.000000074 -0.000004157 -0.000021699 -0.000000291 0.000085188 -0.000000866 -0.000002066 -0.000003501 0.000021717 0.000015887 -0.000022496 0.000000916 -0.000049823 -0.000035544 0.000000466 -0.000270509 0.000286157 0.000009646 170.14579999999995 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:25N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s2;s3;s5;s6;s7;s8;s9s11;s10s12;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000136809 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:25N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s2;s3;s5;s6;s7;s8;s9s11;s10s12;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15302.inp" -scrdir="/scratch/" chk=000136809-Freq.chk nprocshared=8 mem=21GB #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 000136809 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000333 0.000116 0.011313 0.003516 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.841980e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 764.9289007795 162 380 162 48 48 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 0 170.14579999999995 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:25N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s2;s3;s5;s6;s7;s8;s9s11;s10s12;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425473 0.000000 2.479135 2.587419 0.000000 1.317662 1.495047 1.511744 0.000000 3.720967 1.421270 2.959900 2.540665 0.000000 3.360625 3.459460 1.419333 2.543660 3.614660 0.000000 2.843139 1.423162 3.890772 2.525147 2.450982 4.738524 0.000000 3.357342 3.462610 1.419338 2.543642 3.620048 2.448361 4.741189 0.000000 4.884861 2.459504 4.372054 3.834983 1.412433 4.946725 2.827218 4.952727 0.000000 4.630134 4.738231 2.457555 3.842458 4.656763 1.413299 6.079319 2.826101 5.933040 0.000000 4.250796 2.457069 5.044478 3.820656 2.825744 5.814282 1.407814 5.818210 2.448223 7.099865 0.000000 4.627785 4.740507 2.457563 3.842453 4.660892 2.826106 6.081379 1.413302 5.937982 2.446308 7.103049 0.000000 5.100909 2.842473 5.243471 4.337454 2.449038 5.905682 2.449718 5.911007 1.413272 7.042784 1.417594 7.047196 0.000000 5.151490 5.267676 2.842008 4.352913 5.104693 2.451328 6.654245 2.451324 6.375561 1.414523 7.667886 1.414517 7.553573 0.000000 4.063382 2.181880 2.567705 2.756632 1.095433 3.053908 3.444657 3.059804 2.176620 3.853777 3.921176 3.858385 3.440458 4.203226 0.000000 3.415932 3.489472 2.179378 2.747184 3.739319 1.096114 4.593302 3.441081 4.954776 2.180160 5.623074 3.922215 5.779643 3.444653 3.383243 0.000000 2.473579 2.164321 4.202273 2.700207 3.431694 5.069047 1.094381 5.070199 3.921299 6.448625 2.189449 6.449530 3.451777 7.042213 4.333973 4.879988 0.000000 3.410196 3.494991 2.179377 2.747144 3.748529 3.441076 4.598160 1.096113 4.965377 3.922209 5.630256 2.180167 5.789267 3.444651 3.392657 4.345584 4.882098 0.000000 5.854294 3.450473 4.995013 4.715021 2.176471 5.435528 3.922966 5.442194 1.095748 6.229913 3.442196 6.235651 2.178447 6.597839 2.504210 5.493766 5.017018 5.505432 0.000000 5.445441 5.547386 3.447730 4.717600 5.411210 2.175855 6.843097 3.921867 6.602955 1.095772 7.815052 3.440711 7.715893 2.180605 4.610523 2.506641 7.210779 5.017972 6.829271 0.000000 4.899346 3.448543 6.017869 4.695960 3.921656 6.793102 2.172108 6.796661 3.441361 8.114449 1.095912 8.117401 2.181999 8.705758 5.017088 6.538777 2.526341 6.545316 4.348050 8.814892 0.000000 5.441909 5.550831 3.447744 4.717597 5.417497 3.921873 6.846341 2.175865 6.610812 3.440710 7.820176 1.095774 7.723022 2.180597 4.617333 5.017979 7.212221 2.506662 6.838529 4.348501 8.819707 0.000000 6.172411 3.938484 6.311268 5.433456 3.442343 6.930334 3.442261 6.936015 2.180181 8.024334 2.184414 8.029183 1.096011 8.525168 4.345639 6.775532 4.360804 6.785812 2.510810 8.657142 2.515009 8.665096 0.000000 6.221784 6.339161 3.937766 5.448560 6.086909 3.444411 7.735211 3.444406 7.299167 2.181414 8.716536 2.181406 8.531250 1.095758 5.124503 4.350184 8.137603 4.350182 7.418015 2.513994 9.765859 2.513977 9.469620 0.000000 1.042254 3.329785 2.532328 1.961686 4.500981 3.263219 3.881967 3.257515 5.762047 4.355168 5.288796 4.350952 6.091937 4.810411 4.644729 3.427028 3.483772 3.417394 6.672550 5.146552 5.937882 5.140239 7.173666 5.822118 0.000000 C13H11N 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 0 170.14579999999995 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,2,3,4,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:25N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s2s3;s2;s3;s2;s3;s5;s6;s7;s8;s9s11;s10s12;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5586397 0.4011182 0.3603837 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= 5671 NPrTT= 29247 LenC2= 5281 LenP2D= 18244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.55D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -555.769378727989 -555.822385265895 -0.053006537907 -555.901901167766 -0.079515901870 -555.540912518119 0.360988649647 -555.918390766712 -0.377478248593 -555.957046038680 -0.038655271968 -555.957974666280 -0.000928627600 -555.958081514518 -0.000106848238 -555.958088388012 -0.000006873494 -555.958217580059 -0.000129192047 -555.958217730263 -0.000000150204 -555.958217793256 -0.000000062993 -555.958217924465 -0.000000131209 -555.958217944971 -0.000000020506 -555.958217945682 -0.000000000711 -555.958217945739 -0.000000000057 -555.958217945757 -0.000000000018 -555.958217946 17 5.529658567813e+02 -2.820623064514e+03 9.467700890079e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431366. IVT= 99868 IEndB= 99868 NGot= 2818572288 MDV= 2731306215 LenX= 2731306215 LenY= 2731279530 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= 13203 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= 2818571872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338959. 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= 13203 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= 7.02D-15 1.28D-09 XBig12= 3.69D+02 1.06D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.02D-15 1.28D-09 XBig12= 8.59D+01 1.78D+00. 75 vectors produced by pass 2 Test12= 7.02D-15 1.28D-09 XBig12= 4.67D-01 8.99D-02. 75 vectors produced by pass 3 Test12= 7.02D-15 1.28D-09 XBig12= 1.73D-04 1.77D-03. 59 vectors produced by pass 4 Test12= 7.02D-15 1.28D-09 XBig12= 4.49D-08 2.34D-05. 10 vectors produced by pass 5 Test12= 7.02D-15 1.28D-09 XBig12= 5.15D-12 3.61D-07. 3 vectors produced by pass 6 Test12= 7.02D-15 1.28D-09 XBig12= 1.22D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 372 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.949 5.964 133.672 0.069 -0.040 98.930 335.133 18.955 297.040 0.206 -0.104 193.921 (Enter /mnt/data/applications/G09/g09/l716.exe) PT795.200S 2017-07-10T15:31:05.000+02:00 -13.98819 -9.95842 -9.92523 -9.91779 -9.91614 -9.91612 -9.91577 -9.91571 -9.91503 -9.91162 -9.90956 -9.90918 -9.90811 -9.90348 -0.83732 -0.78131 -0.77498 -0.69659 -0.68330 -0.68041 -0.67479 -0.58821 -0.55535 -0.55421 -0.54096 -0.50588 -0.47791 -0.45332 -0.43492 -0.41325 -0.41041 -0.39831 -0.38509 -0.38189 -0.37940 -0.37294 -0.33831 -0.33202 -0.32318 -0.31287 -0.30767 -0.29972 -0.28645 -0.23908 -0.23692 -0.22834 -0.21867 -0.20646 -0.08128 -0.04885 -0.04818 -0.03643 0.00237 0.08532 0.08977 0.09181 0.10588 0.10692 0.12346 0.13084 0.13621 0.13762 0.13933 0.15140 0.15196 0.16998 0.18498 0.19823 0.20637 0.21310 0.21606 0.24216 0.24712 0.25240 0.26674 0.27307 0.27373 0.28239 0.29914 0.30074 0.30870 0.31777 0.32935 0.33984 0.34674 0.35545 0.36091 0.36257 0.36360 0.36466 0.38145 0.38982 0.39274 0.39448 0.41295 0.41816 0.41874 0.42130 0.42659 0.44935 0.45730 0.46167 0.47825 0.48379 0.50232 0.50759 0.52052 0.52624 0.56642 0.58071 0.60288 0.60357 0.60865 0.61533 0.62024 0.64418 0.65859 0.67390 0.68818 0.71647 0.71989 0.73227 0.76431 0.82743 0.88756 0.90596 0.90975 0.91587 0.93948 0.94465 0.97247 0.99259 1.00808 1.02228 1.05802 1.08858 1.11390 1.13868 1.14995 1.17116 1.20062 1.24201 1.29216 1.30491 1.32832 1.45694 1.48676 1.50782 22.26516 22.40454 22.52706 22.54252 22.55377 22.56559 22.61817 22.64551 22.66018 22.68613 22.69659 22.76928 22.77499 31.52345 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 N C C C C C C C C C C C C C H H H H H H H H H H H -0.296832 0.355244 0.238225 -0.133179 -0.354239 -0.361476 -0.364198 -0.361637 -0.241069 -0.218821 -0.225804 -0.218754 -0.234389 -0.238380 0.250121 0.250607 0.284831 0.250615 0.227132 0.230535 0.228778 0.230531 0.229568 0.230984 0.241606 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N C C C C C C C C C C C C C -0.055226 0.355244 0.238225 -0.133179 -0.104118 -0.110869 -0.079367 -0.111022 -0.013937 0.011714 0.002974 0.011777 -0.004821 -0.007396 0.00000 -5.01780329e-01 -7.44879263e-01 -1.27637044e-03 1.93949307e+02 5.96360461e+00 1.33672346e+02 6.92314367e-02 -3.95832538e-02 9.89300793e+01 -45.4981 -7.2682 -0.0009 -0.0008 0.0002 5.6626 13.7355 42.6210 70.6413 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -45.4809 42.3828 70.6336 127.1528 202.3874 212.1741 280.7598 339.2292 393.6495 402.4949 440.3246 442.1804 571.4256 611.3305 614.3825 617.5003 674.9747 698.6303 702.8215 714.0461 772.0407 788.3162 853.6585 864.0845 876.0018 890.0491 925.4378 949.7335 976.6175 987.1433 989.4424 993.0115 996.0392 1010.6049 1023.0556 1027.0934 1079.2657 1081.1871 1144.5028 1167.7524 1173.4214 1173.5806 1187.7236 1190.9456 1308.8111 1312.5665 1348.9755 1369.8896 1387.2408 1428.4093 1436.9357 1473.9340 1484.2260 1558.4361 1582.6170 1591.2603 1608.3470 1610.1677 3123.7836 3124.5542 3129.0534 3134.6425 3140.1652 3147.2919 3150.1004 3159.2355 3164.9853 3168.7474 3315.6121 4.1907 3.8416 4.8932 4.6301 4.6095 4.5203 5.1580 4.3935 2.8180 2.8503 5.3587 3.3021 4.0518 6.2572 6.4226 5.1754 4.4207 1.6579 1.8255 4.7602 2.0613 2.0229 1.2451 1.2436 3.4428 1.1776 1.4715 1.4436 1.3862 6.2644 6.2574 1.3613 1.3090 1.3343 2.2957 2.1382 1.6015 1.5550 2.0170 1.8585 1.0535 1.1293 1.1286 1.1830 1.4828 1.3623 2.1759 6.8831 9.0878 2.2082 2.2477 2.1967 2.5049 7.1063 5.9439 6.6855 6.0722 6.1265 1.0846 1.0848 1.0878 1.0884 1.0925 1.0932 1.0968 1.0964 1.1018 1.0996 1.0757 0.0051 0.0041 0.0144 0.0441 0.1112 0.1199 0.2396 0.2979 0.2573 0.2721 0.6121 0.3804 0.7795 1.3778 1.4284 1.1627 1.1866 0.4768 0.5313 1.4300 0.7239 0.7407 0.5346 0.5471 1.5566 0.5496 0.7425 0.7672 0.7790 3.5966 3.6093 0.7909 0.7651 0.8029 1.4157 1.3290 1.0991 1.0710 1.5566 1.4932 0.8546 0.9164 0.9381 0.9886 1.4965 1.3828 2.3329 7.6103 10.3041 2.6546 2.7344 2.8118 3.2511 10.1688 8.7714 9.9739 9.2545 9.3585 6.2358 6.2402 6.2751 6.3012 6.3470 6.3802 6.4125 6.4473 6.5025 6.5050 6.9672 0.2542 0.3598 0.4391 0.0145 3.0636 1.3786 0.2333 6.9744 0.0001 0.2687 2.7463 9.5127 7.2618 0.0886 0.0801 41.9478 1.7219 66.3349 55.8879 4.2126 46.8294 21.0713 2.3926 2.5437 31.7994 55.2945 0.1132 12.2936 0.0140 0.5339 0.5691 0.5652 0.0663 0.8617 4.2870 12.1458 6.8614 8.0494 53.2448 35.8474 0.0204 13.3119 2.6277 16.7312 10.8459 0.3752 104.9080 0.0800 4.5301 7.4192 35.5723 7.6628 1.8455 66.9517 1.6394 6.6629 1.6951 0.4033 1.8548 0.2590 0.0799 8.1570 14.5626 25.0707 33.8017 16.7429 23.4851 19.0556 8.4485 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.23 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 -0.02 -0.13 0.18 0.02 0.00 0.00 -0.04 0.13 -0.19 0.01 0.00 0.00 -0.06 -0.12 0.17 -0.02 0.00 0.00 -0.09 0.12 -0.17 -0.03 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.02 -0.23 0.33 0.03 0.00 0.00 -0.03 0.23 -0.33 0.03 0.00 0.00 -0.07 -0.22 0.31 -0.04 0.00 0.00 -0.11 0.22 -0.31 -0.04 0.00 0.00 -0.13 0.00 0.00 -0.08 0.00 0.00 0.28 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 0.23 -0.01 -0.08 0.00 0.00 0.00 -0.20 0.01 0.08 0.00 0.00 0.00 0.21 -0.01 -0.08 -0.06 0.00 0.00 -0.24 0.01 0.08 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 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