Gaussian 09 GINC-KIMIK2065 CBGUSER 000194002 EM64L-G09RevD.01 21-Oct-2017 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 184.17409999999995 0 1 AuxInfo=1/0/N:13,11,12,8,9,7,5,10,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1/rA:21SO1NN2C3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s3s4;s4;s5;s5;s1s2s7;s8;s9;s11s12;s3;s7;s7;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10915.inp" -scrdir="/scratch/" chk=000194002.chk nprocshared=4 mem=3GB #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 000194002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 7 7 7 8 8 9 9 11 11 12 12 13 6 10 10 5 6 14 6 7 8 9 10 15 16 11 17 12 18 13 19 13 20 21 1.8226 1.8384 1.1847 1.4331 1.3822 1.0242 1.3009 1.4646 1.4132 1.4031 1.517 1.1203 1.1203 1.3939 1.0869 1.3974 1.0929 1.3996 1.09 1.3973 1.0906 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 6 6 3 3 8 1 1 3 4 4 4 10 10 15 5 5 11 5 5 12 1 1 2 8 8 13 9 9 13 11 11 12 1 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 6 14 14 7 8 9 9 3 4 4 10 15 16 15 16 16 11 17 17 12 18 18 2 7 7 13 19 19 13 20 20 12 21 21 90.2197 126.6952 116.1894 117.1153 114.5794 115.9708 123.5502 120.479 114.4867 115.4056 130.1077 112.4285 109.0559 109.0609 110.1169 110.1149 105.8415 119.2915 120.9987 119.7098 119.1243 121.3971 119.4786 121.5308 107.3668 131.1023 120.5779 119.5491 119.873 120.8725 119.221 119.9065 119.6549 120.1147 120.2304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 6 6 14 14 5 5 14 14 7 7 6 6 6 3 3 9 9 3 3 8 8 4 4 15 15 16 16 5 5 17 17 5 5 18 18 8 8 19 19 9 9 20 20 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 6 6 10 10 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 4 2 7 8 9 8 9 1 4 1 4 1 3 10 15 16 11 17 11 17 12 18 12 18 1 2 1 2 1 2 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 21 179.991 -0.0043 179.9937 -0.0084 179.9569 -0.0402 -0.0917 179.9112 -179.9229 0.0716 0.1261 -179.8794 0.0165 -179.9778 -0.0232 -122.4504 122.405 -179.9951 0.0015 0.0021 179.9987 179.9921 -0.0095 -0.0049 179.9935 0.0186 -179.9839 121.8445 -58.1579 -121.8124 58.1852 0.0003 179.9977 -179.9964 0.001 0.0053 -179.9935 -179.9931 0.0081 0.0001 -179.9976 -179.9973 0.0051 -0.0029 179.9947 179.9959 -0.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4391 LenP2D= 14886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.12D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00505 0.01254 0.01397 0.01591 0.01768 0.01854 0.01923 0.01987 0.02046 0.02084 0.02107 0.02110 0.02122 0.02124 0.02138 0.03173 0.05289 0.07598 0.08861 0.11229 0.12707 0.15665 0.16000 0.16001 0.16004 0.16019 0.16130 0.19738 0.22008 0.22013 0.23195 0.23701 0.24274 0.24911 0.25052 0.25120 0.29984 0.31537 0.31611 0.33982 0.34748 0.34818 0.35053 0.35148 0.35498 0.37318 0.40931 0.41589 0.43648 0.44332 0.45526 0.45688 0.46003 0.47632 0.53957 0.63491 1.00689 RFO step: Lambda=-3.91473349D-07. 1 2 0.00021686 0.00000011 0.00000041 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.58064 3.58043 2.33619 2.69469 2.60467 1.93068 2.46067 2.74726 2.68665 2.68249 2.93045 2.09408 2.09403 2.66203 2.07478 2.66818 2.06247 2.67389 2.07015 2.67054 2.07077 2.06907 1.51524 2.24372 2.01812 2.02134 1.99676 2.04142 2.14996 2.09181 2.00115 2.05175 2.23028 1.96867 1.93724 1.93724 1.87566 1.87527 1.86516 2.09729 2.09469 2.09121 2.08037 2.08283 2.11998 2.18103 1.89236 2.20979 2.10020 2.08470 2.09829 2.11622 2.07507 2.09189 2.08049 2.09972 2.10297 3.14150 0.00017 -3.14114 -0.00039 3.13941 -0.00273 -0.00319 3.13785 3.14015 -0.00174 -0.00042 3.14087 0.00014 -3.14115 -0.00047 -2.10650 2.10506 3.14070 -0.00094 -0.00037 3.14118 -3.14050 0.00113 0.00053 -3.14103 0.00057 3.14130 2.14144 -1.00101 -2.14003 1.00070 -0.00002 3.14154 -3.14157 -0.00001 -0.00031 3.14128 3.14125 -0.00035 0.00025 -3.14155 -3.14131 0.00008 -0.00008 -3.14147 3.14152 0.00013 0.00014 -0.00017 0.00030 -0.00001 -0.00008 0.00000 -0.00002 0.00005 -0.00001 -0.00005 -0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00007 0.00000 0.00005 0.00002 0.00003 0.00001 0.00002 -0.00007 -0.00003 0.00001 0.00002 -0.00010 0.00002 -0.00006 0.00004 0.00001 0.00007 -0.00008 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00005 0.00010 -0.00015 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00064 -0.00006 0.00008 -0.00008 -0.00011 0.00002 -0.00022 -0.00028 -0.00001 0.00003 0.00022 0.00002 0.00002 -0.00002 -0.00003 -0.00009 0.00004 -0.00006 -0.00003 -0.00003 -0.00002 -0.00003 -0.00013 -0.00022 0.00017 0.00005 0.00016 0.00017 -0.00016 -0.00002 -0.00006 -0.00008 0.00014 -0.00002 0.00004 0.00004 -0.00012 -0.00015 0.00022 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00008 0.00011 0.00007 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00016 -0.00020 -0.00046 0.00025 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00000 -0.00005 0.00000 0.00006 0.00002 0.00016 0.00030 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00029 0.00044 -0.00034 0.00039 -0.00022 0.00051 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00061 -0.00090 0.00022 0.00010 -0.00009 -0.00004 0.00001 0.00023 -0.00003 -0.00009 -0.00007 -0.00011 -0.00012 0.00005 0.00009 0.00020 -0.00006 0.00013 0.00007 0.00009 0.00004 0.00007 -0.00018 0.00016 -0.00012 -0.00004 -0.00028 -0.00011 -0.00003 0.00014 -0.00004 0.00011 -0.00007 -0.00008 0.00007 0.00008 0.00006 0.00005 -0.00018 -0.00003 0.00002 0.00001 -0.00008 0.00015 -0.00008 0.00018 0.00043 -0.00062 -0.00002 -0.00002 0.00004 -0.00001 -0.00006 0.00007 -0.00001 -0.00003 0.00004 -0.00006 -0.00009 0.00005 0.00009 0.00004 0.00003 0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00006 0.00002 0.00002 -0.00006 0.00008 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00008 -0.00004 -0.00001 0.00003 -0.00017 -0.00012 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00125 -0.00096 0.00031 0.00003 -0.00021 -0.00001 -0.00021 -0.00005 -0.00004 -0.00007 0.00015 -0.00010 -0.00010 0.00004 0.00007 0.00011 -0.00001 0.00007 0.00004 0.00006 0.00003 0.00005 -0.00031 -0.00006 0.00005 0.00001 -0.00012 0.00006 -0.00018 0.00012 -0.00010 0.00003 0.00007 -0.00011 0.00011 0.00012 -0.00006 -0.00011 0.00004 -0.00003 0.00002 0.00001 -0.00007 0.00007 0.00000 0.00029 0.00051 -0.00080 -0.00002 -0.00002 0.00004 -0.00001 -0.00004 0.00004 0.00001 -0.00002 0.00001 -0.00021 -0.00029 -0.00041 0.00034 0.00003 0.00002 0.00002 0.00001 -0.00008 0.00001 -0.00007 0.00002 0.00012 0.00003 0.00017 0.00024 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00037 0.00040 -0.00035 0.00043 -0.00039 0.00039 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 3.58189 3.57947 2.33650 2.69471 2.60446 1.93067 2.46046 2.74720 2.68661 2.68242 2.93061 2.09398 2.09393 2.66207 2.07484 2.66829 2.06245 2.67396 2.07019 2.67060 2.07079 2.06911 1.51493 2.24366 2.01817 2.02135 1.99663 2.04148 2.14977 2.09193 2.00105 2.05178 2.23035 1.96856 1.93735 1.93736 1.87560 1.87516 1.86520 2.09726 2.09471 2.09122 2.08030 2.08290 2.11999 2.18132 1.89287 2.20899 2.10017 2.08468 2.09833 2.11621 2.07503 2.09194 2.08050 2.09970 2.10299 3.14128 -0.00012 -3.14156 -0.00005 3.13944 -0.00271 -0.00318 3.13786 3.14007 -0.00173 -0.00049 3.14089 0.00027 -3.14111 -0.00030 -2.10626 2.10511 3.14069 -0.00094 -0.00036 3.14119 -3.14050 0.00113 0.00052 -3.14104 0.00019 -3.14148 2.14109 -1.00059 -2.14042 1.00109 -0.00002 3.14153 -3.14157 -0.00002 -0.00031 3.14129 3.14125 -0.00034 0.00023 -3.14156 -3.14132 0.00008 -0.00007 -3.14146 3.14153 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000048 0.000972 0.000217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.919526e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 4 5 5 7 7 7 8 8 9 9 11 11 12 12 13 6 10 10 5 6 14 6 7 8 9 10 15 16 11 17 12 18 13 19 13 20 21 1.8948 1.8947 1.2363 1.426 1.3783 1.0217 1.3021 1.4538 1.4217 1.4195 1.5507 1.1081 1.1081 1.4087 1.0979 1.4119 1.0914 1.415 1.0955 1.4132 1.0958 1.0949 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 5 5 6 6 3 3 8 1 1 3 4 4 4 10 10 15 5 5 11 5 5 12 1 1 2 8 8 13 9 9 13 11 11 12 1 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 6 14 14 7 8 9 9 3 4 4 10 15 16 15 16 16 11 17 17 12 18 18 2 7 7 13 19 19 13 20 20 12 21 21 86.8167 128.5558 115.6297 115.8144 114.4057 116.9649 123.1834 119.8517 114.6576 117.5567 127.7858 112.7964 110.9956 110.9956 107.4673 107.4449 106.866 120.1657 120.0169 119.8174 119.1965 119.3374 121.4661 124.9638 108.4245 126.6116 120.3325 119.4443 120.2233 121.2506 118.8927 119.8567 119.2031 120.3054 120.4915 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 6 6 6 6 14 14 5 5 14 14 7 7 6 6 6 3 3 9 9 3 3 8 8 4 4 15 15 16 16 5 5 17 17 5 5 18 18 8 8 19 19 9 9 20 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 6 6 10 10 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 4 2 7 8 9 8 9 1 4 1 4 1 3 10 15 16 11 17 11 17 12 18 12 18 1 2 1 2 1 2 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 179.9945 0.0097 -179.9743 -0.0225 179.8751 -0.1563 -0.183 179.7855 179.9175 -0.0995 -0.0243 179.9587 0.0082 -179.9744 -0.0269 -120.6938 120.611 179.9487 -0.054 -0.021 179.9763 -179.9375 0.0646 0.0301 -179.9677 0.0325 -180.0167 122.6954 -57.3538 -122.6147 57.3361 -0.0014 179.9968 -179.9986 -0.0005 -0.0176 179.9819 179.9803 -0.0202 0.0141 -179.9974 -179.9841 0.0044 -0.0045 -179.993 179.996 -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 0 184.17409999999995 AuxInfo=1/0/N:13,11,12,8,9,7,5,10,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1/rA:21SO1NN2C3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s3s4;s4;s5;s5;s1s2s7;s8;s9;s11s12;s3;s7;s7;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.657298 0.000000 2.705744 5.043754 0.000000 2.654952 3.632558 2.433046 0.000000 4.104644 6.269698 1.433097 3.080526 0.000000 1.822639 3.754800 1.382244 1.300883 2.516299 0.000000 2.710340 2.463280 3.681117 1.464564 4.520891 2.328566 0.000000 5.067824 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 0.74107 1.22730 0.97822 1.00707 1.08378 0.85145 1.79199 1.79748 1.80703 0.21096 0.21054 0.20965 0.62682 0.69311 0.80705 0.32260 0.56458 0.89649 1.13246 0.85918 0.98175 0.81864 1.10331 1.29764 1.00779 0.16472 0.38231 0.32853 1.15908 0.83122 0.81760 0.74123 0.95490 0.98395 1.19275 0.06174 0.17406 0.47150 1.15965 0.83048 0.87264 0.72470 0.98724 1.00362 0.95620 0.11213 0.09378 0.29591 1.17440 0.81407 0.76776 0.29846 0.81767 0.94327 0.81329 -0.09617 -0.19899 0.19765 1.17443 0.81426 0.77424 0.43174 0.85596 0.88135 0.82466 0.08326 0.11158 0.22471 1.17429 0.81417 0.73841 0.63725 0.79454 0.90293 0.96396 0.11223 0.08454 0.25400 1.17431 0.81411 0.74814 0.53670 0.91969 0.92661 0.79884 0.09862 0.17888 0.26293 1.17432 0.81407 0.75198 0.53482 0.95852 0.91323 0.77298 0.07314 0.10312 0.23499 1.17464 0.81384 0.79726 0.46365 0.89977 0.88397 0.71321 0.06623 0.11523 0.18625 1.17439 0.81414 0.75740 0.50215 0.93110 0.93244 0.75640 0.06229 0.02969 0.23763 1.17439 0.81409 0.75610 0.52534 0.92220 0.94631 0.74988 -0.04465 0.13943 0.24398 1.17437 0.81417 0.75418 0.51401 0.94173 0.91563 0.77012 0.13713 -0.00945 0.24562 0.49139 0.18275 0.49646 0.23600 0.49646 0.23602 0.52001 0.25111 0.50593 0.18101 0.51861 0.25067 0.51820 0.25120 0.51922 0.24693 -2.6072 0.1800 -0.0035 2.6134 -91.7184 -73.4026 -85.8669 -7.2143 -0.4662 0.5294 -8.0558 10.2600 -2.2042 -7.2143 -0.4662 0.5294 -189.7649 -25.4975 -12.6042 -26.4733 -33.1174 -6.0853 -0.5207 -12.3534 -3.2538 -1.5504 -4429.5774 -594.3740 -102.3327 -131.3022 -22.7138 -88.7218 -10.4583 -11.8770 -15.1092 -715.1805 -714.2403 -131.4218 -1.7072 -4.3688 -32.2956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17409999999995 AuxInfo=1/0/N:13,11,12,8,9,7,5,10,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1/rA:21SO1NN2C3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s3s4;s4;s5;s5;s1s2s7;s8;s9;s11s12;s3;s7;s7;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.793338 0.000000 2.769327 5.138793 0.000000 2.751113 3.683856 2.407218 0.000000 4.171117 6.352602 1.425968 3.066144 0.000000 1.894792 3.831267 1.378334 1.302131 2.526507 0.000000 2.802108 2.493949 3.656691 1.453786 4.499138 2.318062 0.000000 5.129855 7.562074 2.427594 4.462125 1.421716 3.752644 5.873575 0.000000 4.933786 6.630891 2.502826 2.986919 1.419510 3.063960 4.405853 2.458734 0.000000 1.894682 1.236261 3.934300 2.503047 5.119806 2.604102 1.550730 6.348366 5.411144 0.000000 6.481688 8.798650 3.728484 5.462528 2.453252 4.967580 6.912905 1.408685 2.836186 7.568514 0.000000 6.327085 8.018190 3.772282 4.347602 2.442124 4.470519 5.726418 2.815933 1.411940 6.806476 2.439358 0.000000 7.001786 9.008476 4.262027 5.425633 2.837692 5.266931 6.860143 2.449440 2.461902 7.775241 1.414964 1.413188 0.000000 2.734089 5.410245 1.021674 3.266158 2.082679 2.042070 4.345585 2.536280 3.382850 4.289888 3.941994 4.524789 4.760922 0.000000 3.544363 2.799666 4.340044 2.120352 5.066305 3.071719 1.108139 6.448872 4.820525 2.159709 7.412214 6.058619 7.254331 5.057486 0.000000 3.543495 2.799195 4.339382 2.120334 5.066424 3.071204 1.108115 6.447829 4.823013 2.159395 7.411957 6.061430 7.255749 5.056462 1.780008 0.000000 5.029339 7.665253 2.637078 4.962433 2.188253 4.012473 6.284491 1.097924 3.453920 6.502827 2.174378 3.913855 3.442412 2.295404 6.915475 6.913126 0.000000 4.657411 5.936280 2.745395 2.258652 2.173549 2.776384 3.564091 3.443531 1.091410 4.761276 3.927522 2.189416 3.456247 3.749061 3.906214 3.910463 4.349979 0.000000 7.284483 9.724045 4.595107 6.495507 3.442436 5.902599 7.937942 2.168329 3.931638 8.504906 1.095477 3.436100 2.182362 4.622848 8.453065 8.452149 2.493126 5.022940 0.000000 7.042709 8.441470 4.661926 4.769561 3.430867 5.150462 6.029182 3.911725 2.165523 7.272453 3.434233 1.095803 2.177096 5.495303 6.247148 6.251368 5.009649 2.511271 4.345386 0.000000 8.095172 10.059134 5.356800 6.439166 3.932593 6.346821 7.854929 3.441925 3.452770 8.829547 2.182765 2.183152 1.094903 5.835189 8.204493 8.206212 4.346468 4.361965 2.518893 2.514290 0.000000 2.3254056 0.3199655 0.2817657 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4377 LenP2D= 14818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.62D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -929.485476719692 -929.059376181601 0.426100538091 -929.532927783243 -0.473551601643 -929.753285131015 -0.220357347771 -929.751146257260 0.002138873755 -929.757699592014 -0.006553334754 -929.767139154405 -0.009439562391 -929.767218993164 -0.000079838760 -929.767234433874 -0.000015440710 -929.767324208837 -0.000089774963 -929.767324005499 0.000000203338 -929.767324353876 -0.000000348377 -929.767324407550 -0.000000053673 -929.767324438871 -0.000000031322 -929.767324441739 -0.000000002868 -929.767324441757 -0.000000000018 -929.767324441772 -0.000000000015 -929.767324441787 -0.000000000014 -929.767324442 18 9.267410725599e+02 -3.794521878437e+03 1.133222727686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02574167e+00 7.08297863e-02 -1.38485398e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000657939 0.036151050 0.001640805 0.093234307 -0.003432936 0.000240317 -0.004027479 -0.012415262 -0.000577385 -0.008142824 -0.011331771 -0.000510567 0.013949437 0.015127753 0.000722189 -0.000841122 0.001097406 -0.000010120 -0.012992981 -0.022604033 -0.001059012 0.002140139 -0.001061246 -0.000036916 0.009849065 -0.012339424 -0.000510789 -0.071602521 -0.000835129 -0.000341165 -0.008735965 0.007608630 0.000305995 -0.002774073 -0.007657587 -0.000356338 -0.010543408 -0.004428987 -0.000240340 0.000999741 -0.003176399 -0.000134197 0.001328929 0.005194379 0.005622032 0.001394879 0.005708447 -0.005122147 0.002453193 0.006648461 0.000304831 0.001948188 0.004161614 0.000196871 -0.002864637 0.002595191 0.000103304 -0.000282887 -0.003361493 -0.000156087 -0.005147919 -0.001648662 -0.000081279 0.093234307 0.016647974 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -929.778340934902 -929.778570065391 -0.000229130489 -929.778514696880 0.000055368512 -929.778583606186 -0.000068909306 -929.778586193402 -0.000002587216 -929.778645380942 -0.000059187540 -929.778644860651 0.000000520290 -929.778645502914 -0.000000642263 -929.778645551015 -0.000000048100 -929.778645581612 -0.000000030597 -929.778645582549 -0.000000000937 -929.778645582590 -0.000000000041 -929.778645582608 -0.000000000018 -929.778645582605 0.000000000002 -929.778645583 14 9.261599956469e+02 -3.774249189582e+03 1.123414357848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 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 V V V V V V V V -88.119327 -18.797256 -14.063587 -14.012600 -10.033283 -10.019767 -9.966239 -9.965632 -9.918677 -9.916249 -9.912547 -9.909314 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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 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 0.74111 1.22725 0.97902 1.00675 1.08853 0.86393 1.79153 1.79543 1.80714 0.21144 0.21127 0.20990 0.61465 0.66064 0.80446 0.37052 0.56272 0.90733 1.13257 0.85909 0.98564 0.84855 1.06978 1.28805 1.00566 0.18690 0.39833 0.34795 1.15907 0.83122 0.81867 0.73605 0.95726 0.98991 1.19013 0.04896 0.17624 0.46766 1.15966 0.83047 0.87498 0.72125 0.99383 0.99150 0.96252 0.11788 0.08417 0.29766 1.17441 0.81410 0.76677 0.30892 0.81562 0.93965 0.81114 -0.09140 -0.19142 0.20000 1.17452 0.81423 0.77374 0.44969 0.84381 0.86681 0.81477 0.09123 0.10687 0.22141 1.17431 0.81417 0.74146 0.63348 0.79169 0.89589 0.97075 0.11015 0.08656 0.24755 1.17434 0.81413 0.74744 0.54804 0.91216 0.91936 0.79643 0.09322 0.17129 0.26592 1.17435 0.81409 0.75240 0.54620 0.95422 0.90507 0.76830 0.07567 0.09920 0.24029 1.17481 0.81383 0.79785 0.50296 0.87946 0.85167 0.68272 0.05440 0.12302 0.19640 1.17442 0.81416 0.75718 0.51453 0.92364 0.92574 0.75302 0.06348 0.02924 0.24109 1.17442 0.81412 0.75594 0.53586 0.91324 0.94125 0.74671 -0.04153 0.13483 0.24689 1.17440 0.81419 0.75390 0.52763 0.93508 0.90744 0.76565 0.13221 -0.00607 0.24935 0.49336 0.18336 0.50204 0.22981 0.50204 0.22979 0.51550 0.26339 0.50659 0.18231 0.51578 0.25578 0.51562 0.25769 0.51549 0.25402 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O N N C C C C C C C C C H H H H H H H H 0.146370 -0.122533 -0.375164 -0.033928 0.452209 -0.157082 -0.466020 -0.442335 -0.329791 -0.077100 -0.196527 -0.221739 -0.253788 0.323279 0.268144 0.268172 0.221119 0.311093 0.228440 0.226696 0.230482 0.00000 -1.15346078e+00 1.05689895e-01 8.62318125e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9318 0.2686 0.0022 2.9441 -93.4981 -73.3667 -86.3742 -6.4600 -0.4167 0.5837 -9.0851 11.0463 -1.9612 -6.4600 -0.4167 0.5837 -205.9478 -27.3099 -12.5428 -27.2368 -29.7989 -5.8147 -1.5166 -13.0940 -3.2143 -1.5329 -4558.6391 -617.0466 -103.2586 -117.9249 -21.5911 -94.2015 -10.5890 -11.8955 -15.5955 -731.3290 -732.7109 -135.9749 -1.1889 -4.1571 -35.5681 0 -929.7786456 3.837E-9 9.487E-5 -6.7545768,8.2126565,-1.4580797,-4.802821,-0.3097859,0.4339704 C01 [X(C9H8N2O1S1)] -1.1534608 0.1056899 0.0008623 @ 0.000221482 -0.000009997 -0.000020523 0.000297740 -0.000095501 -0.000029912 0.000068613 -0.000066392 -0.000003925 -0.000155445 -0.000022528 -0.000006143 -0.000071950 -0.000031993 -0.000002999 -0.000053294 -0.000063845 0.000000290 0.000132999 -0.000054314 -0.000019203 0.000023537 -0.000014150 -0.000003892 0.000130379 0.000061326 0.000005963 -0.000503707 0.000245800 0.000076802 0.000001929 0.000033594 -0.000002151 -0.000057685 -0.000017574 0.000001359 0.000000486 -0.000020011 -0.000000072 -0.000003546 -0.000001980 -0.000005640 -0.000007878 0.000001221 0.000031808 0.000000797 0.000016225 -0.000023052 0.000007084 0.000030673 -0.000005130 -0.000009148 -0.000003645 0.000002722 -0.000007673 0.000019597 -0.000003350 0.000005251 -0.000009895 0.000005151 -0.000019973 0.000003388 0.000001898 184.17409999999995 AuxInfo=1/0/N:13,11,12,8,9,7,5,10,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1/rA:21SO1NN2C3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s3s4;s4;s5;s5;s1s2s7;s8;s9;s11s12;s3;s7;s7;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000194002 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17409999999995 0 1 AuxInfo=1/0/N:13,11,12,8,9,7,5,10,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1/rA:21SO1NN2C3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s3s4;s4;s5;s5;s1s2s7;s8;s9;s11s12;s3;s7;s7;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11379.inp" -scrdir="/scratch/" chk=000194002-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 000194002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000524 0.000099 0.008391 0.003859 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.410711e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 794.8961988288 154 356 154 50 50 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 21 21 21 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 0 184.17409999999995 AuxInfo=1/0/N:13,11,12,8,9,7,5,10,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1/rA:21SO1NN2C3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s3s4;s4;s5;s5;s1s2s7;s8;s9;s11s12;s3;s7;s7;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.793337 0.000000 2.769327 5.138794 0.000000 2.751113 3.683856 2.407219 0.000000 4.171118 6.352603 1.425968 3.066145 0.000000 1.894792 3.831267 1.378334 1.302131 2.526507 0.000000 2.802107 2.493949 3.656691 1.453785 4.499138 2.318062 0.000000 5.129855 7.562075 2.427594 4.462125 1.421716 3.752644 5.873574 0.000000 4.933786 6.630892 2.502825 2.986920 1.419510 3.063960 4.405853 2.458734 0.000000 1.894681 1.236261 3.934300 2.503047 5.119806 2.604102 1.550729 6.348366 5.411144 0.000000 6.481688 8.798650 3.728483 5.462528 2.453251 4.967580 6.912905 1.408686 2.836185 7.568514 0.000000 6.327085 8.018191 3.772282 4.347602 2.442123 4.470518 5.726418 2.815933 1.411940 6.806476 2.439357 0.000000 7.001786 9.008476 4.262026 5.425634 2.837691 5.266931 6.860142 2.449440 2.461902 7.775240 1.414964 1.413187 0.000000 2.734089 5.410244 1.021674 3.266158 2.082680 2.042070 4.345584 2.536280 3.382850 4.289888 3.941994 4.524789 4.760922 0.000000 3.544363 2.799667 4.340045 2.120351 5.066305 3.071719 1.108139 6.448872 4.820525 2.159709 7.412214 6.058619 7.254330 5.057486 0.000000 3.543494 2.799195 4.339383 2.120334 5.066424 3.071205 1.108115 6.447830 4.823014 2.159395 7.411957 6.061431 7.255749 5.056462 1.780008 0.000000 5.029339 7.665253 2.637077 4.962433 2.188252 4.012473 6.284491 1.097924 3.453919 6.502827 2.174378 3.913854 3.442412 2.295404 6.915474 6.913126 0.000000 4.657411 5.936280 2.745395 2.258652 2.173549 2.776383 3.564090 3.443531 1.091411 4.761275 3.927522 2.189417 3.456247 3.749061 3.906214 3.910463 4.349979 0.000000 7.284483 9.724045 4.595107 6.495507 3.442436 5.902599 7.937942 2.168329 3.931637 8.504906 1.095477 3.436100 2.182362 4.622848 8.453065 8.452149 2.493126 5.022940 0.000000 7.042709 8.441471 4.661927 4.769562 3.430867 5.150462 6.029182 3.911726 2.165523 7.272453 3.434233 1.095803 2.177096 5.495304 6.247148 6.251369 5.009649 2.511272 4.345387 0.000000 8.095172 10.059135 5.356799 6.439167 3.932593 6.346821 7.854929 3.441925 3.452770 8.829547 2.182765 2.183152 1.094903 5.835189 8.204493 8.206212 4.346468 4.361966 2.518893 2.514290 0.000000 C9H8N2OS 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 0 184.17409999999995 AuxInfo=1/0/N:13,11,12,8,9,7,5,10,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2,12.1/rA:21SO1NN2C3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s3s4;s4;s5;s5;s1s2s7;s8;s9;s11s12;s3;s7;s7;s8;s9;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 2.3254061 0.3199655 0.2817657 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= 4851 NPrTT= 24606 LenC2= 4377 LenP2D= 14818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.62D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -929.493025470138 -928.890664432327 0.602361037811 -929.455424972208 -0.564760539881 -929.768945175380 -0.313520203172 -929.758620935705 0.010324239675 -929.763377790957 -0.004756855252 -929.778050243698 -0.014672452742 -929.778585144555 -0.000534900856 -929.778618226451 -0.000033081897 -929.778678792156 -0.000060565705 -929.778678464971 0.000000327185 -929.778678959929 -0.000000494957 -929.778678991269 -0.000000031340 -929.778679031290 -0.000000040021 -929.778679034051 -0.000000002761 -929.778679034166 -0.000000000115 -929.778679034199 -0.000000000033 -929.778679034224 -0.000000000025 -929.778679034 18 9.261598465586e+02 -3.774248848541e+03 1.123414124119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 402653184 MDV= 331333265 LenX= 331333265 LenY= 331309108 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096368. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.88D-15 1.52D-09 XBig12= 4.46D+02 1.36D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.88D-15 1.52D-09 XBig12= 1.63D+02 3.27D+00. 63 vectors produced by pass 2 Test12= 7.88D-15 1.52D-09 XBig12= 1.15D+00 2.29D-01. 63 vectors produced by pass 3 Test12= 7.88D-15 1.52D-09 XBig12= 1.73D-03 6.36D-03. 49 vectors produced by pass 4 Test12= 7.88D-15 1.52D-09 XBig12= 6.79D-07 8.23D-05. 14 vectors produced by pass 5 Test12= 7.88D-15 1.52D-09 XBig12= 6.64D-11 1.10D-06. 2 vectors produced by pass 6 Test12= 7.88D-15 1.52D-09 XBig12= 4.11D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 317 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.286 -7.101 134.443 -0.001 -0.014 52.963 382.822 -30.797 325.539 -0.012 0.013 79.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT695.700S 2017-10-21T17:16:42.000+02:00 -88.11933 -18.79726 -14.06359 -14.01260 -10.03329 -10.01977 -9.96624 -9.96563 -9.91868 -9.91625 -9.91255 -9.90932 -9.90642 -7.72052 -5.74164 -5.73919 -5.73165 -0.99872 -0.92318 -0.86523 -0.78020 -0.71927 -0.70209 -0.68351 -0.67056 -0.58758 -0.57072 -0.53330 -0.51661 -0.49303 -0.46122 -0.44740 -0.44307 -0.42393 -0.40351 -0.39777 -0.38738 -0.38656 -0.38210 -0.35912 -0.35821 -0.32918 -0.32763 -0.31172 -0.27314 -0.25985 -0.23733 -0.23307 -0.22750 -0.20018 -0.08400 -0.05379 -0.04827 -0.04501 -0.00678 0.00800 0.05308 0.08983 0.09750 0.10077 0.10483 0.12685 0.13259 0.14572 0.15244 0.17180 0.17797 0.18355 0.20002 0.21645 0.22060 0.23150 0.24811 0.26951 0.27009 0.27863 0.28823 0.29707 0.30015 0.31331 0.32440 0.32884 0.33351 0.34177 0.34814 0.36898 0.37701 0.38074 0.38534 0.39441 0.40510 0.41963 0.42540 0.43186 0.46544 0.46813 0.47509 0.48723 0.51384 0.53347 0.57123 0.57587 0.58119 0.58953 0.59339 0.61117 0.61893 0.62220 0.62387 0.65353 0.70207 0.72495 0.73377 0.76861 0.79546 0.81437 0.86027 0.88087 0.89063 0.90387 0.92034 0.94414 0.96638 0.97385 1.00433 1.02813 1.06256 1.10234 1.13038 1.18773 1.19450 1.27582 1.35617 1.40584 1.44991 1.49744 1.62907 5.08432 5.09803 5.18149 7.40576 22.27875 22.39030 22.41120 22.53922 22.55164 22.55555 22.62575 22.66786 22.76422 31.47753 31.51269 41.49074 191.66136 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 S O N N C C C C C C C C C H H H H H H H H 0.146380 -0.122537 -0.375182 -0.033882 0.452189 -0.157170 -0.466043 -0.442328 -0.329765 -0.077070 -0.196548 -0.221720 -0.253784 0.323289 0.268139 0.268176 0.221128 0.311094 0.228451 0.226698 0.230483 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N N C C C C C C C C C 0.146380 -0.122537 -0.051893 -0.033882 0.452189 -0.157170 0.070273 -0.221200 -0.018670 -0.077070 0.031903 0.004978 -0.023301 0.00000 1.14903376e+00 -1.45586286e-01 8.97405319e-05 2.17285751e+02 -7.10088752e+00 1.34442900e+02 -5.74692873e-04 -1.43114599e-02 5.29629698e+01 -3.4438 -0.0026 -0.0024 0.0019 7.3596 16.6703 46.3105 57.5353 101.0116 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 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