Gaussian 09 GINC-KIMIK2026 CBGUSER 000207294 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 112.0883 0 1 AuxInfo=1/0/N:7,8,5,3,9,6,4,1,2/CRV:5.3,6.3,7.3,9.2/rA:21NN2CC3CC3CCC3HHHHHHHHHHHH/rB:;;s2s3;s3;s1s4;s5;s6;s1s2;s3;s3;s5;s5;s7;s7;s7;s1;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16926.inp" -scrdir="/scratch/" chk=000207294.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 3 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 6 9 17 4 9 4 5 10 11 6 7 12 13 8 14 15 16 18 19 20 21 1.4092 1.4096 1.0006 1.4016 1.3493 1.4869 1.538 1.113 1.1087 1.4037 1.5259 1.1068 1.109 1.4741 1.0966 1.0954 1.0958 1.1025 1.0998 1.1003 1.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 4 4 4 4 5 5 10 2 2 3 3 3 3 7 7 12 1 1 4 5 5 5 14 14 15 6 6 6 18 18 19 1 1 2 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 17 17 9 5 10 11 10 11 11 3 6 6 7 12 13 12 13 13 4 8 8 14 15 16 15 16 16 18 19 20 19 20 20 2 21 21 107.0328 125.6277 127.3394 106.807 111.2873 109.6142 109.9845 109.6265 110.445 105.731 121.6821 109.757 128.5609 111.6164 109.9395 109.1925 110.1164 109.9968 105.8111 105.9884 122.5464 131.4653 111.4967 111.8064 111.1315 107.3737 107.2856 107.5149 110.7957 112.1964 111.91 106.8859 106.8637 107.905 110.4148 123.4908 126.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 17 17 6 6 17 17 9 9 4 4 5 5 10 10 11 11 4 4 4 10 10 10 11 11 11 2 2 3 3 3 3 3 12 12 12 13 13 13 1 1 1 4 4 4 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 4 4 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 4 8 4 8 2 21 2 21 3 6 1 21 2 6 2 6 2 6 7 12 13 7 12 13 7 12 13 1 8 1 8 14 15 16 14 15 16 14 15 16 18 19 20 18 19 20 -0.0387 179.9468 -179.9497 0.0358 0.0434 -179.9533 179.9525 -0.0442 179.9941 0.0043 -0.0294 179.9672 -104.6103 75.3775 16.8251 -163.1871 132.6652 -47.347 -178.473 -55.9736 59.6958 60.0987 -177.4018 -61.7324 -56.0137 66.4857 -177.8449 0.022 -179.9617 -179.967 0.0493 -59.8778 60.3367 -179.5206 177.7242 -62.0613 58.0814 61.488 -178.2975 -58.1548 -175.6222 -56.2465 65.22 4.3592 123.7349 -114.7986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3081 NPrTT= 15450 LenC2= 2977 LenP2D= 10744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.39D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00111 0.00279 0.00423 0.01451 0.01500 0.01568 0.01879 0.03521 0.04080 0.04229 0.04805 0.05390 0.05499 0.05598 0.06359 0.07209 0.07532 0.08324 0.09171 0.12282 0.12879 0.15563 0.15754 0.16005 0.16021 0.16060 0.16098 0.16142 0.16502 0.20942 0.22231 0.23344 0.24102 0.25078 0.26892 0.28728 0.30704 0.32380 0.32725 0.32756 0.32917 0.33457 0.33655 0.33765 0.34106 0.34150 0.34442 0.34581 0.36034 0.36308 0.39787 0.41759 0.43867 0.45298 0.48172 0.53894 RFO step: Lambda=-7.98345836D-08. 1 2 3 0.00154859 0.00000255 0.00000000 0.00000240 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.66271 2.62858 1.92625 2.67260 2.54037 2.84540 2.93449 2.09436 2.09370 2.65171 2.91616 2.09423 2.09026 2.83859 2.09105 2.09202 2.08917 2.08304 2.09238 2.09258 2.05545 1.88491 2.19017 2.20810 1.84707 1.97322 1.90220 1.92210 1.88954 1.91065 1.86256 2.10496 1.92307 2.25511 1.96254 1.90613 1.88736 1.92009 1.92427 1.86033 1.83170 2.13679 2.31468 1.93555 1.94211 1.94330 1.87846 1.88076 1.88087 1.91571 1.95933 1.95834 1.87405 1.87348 1.87895 1.93802 2.15127 2.19388 0.00020 -3.13681 -3.13802 0.00815 -0.00022 -3.13700 3.13796 0.00118 3.13283 0.00000 0.00013 3.13678 -1.17030 1.96067 0.93177 -2.22044 2.96944 -0.18277 3.07094 -1.07564 0.94221 0.96167 3.09826 -1.16707 -1.06245 1.07415 3.09201 -0.00013 3.13622 -3.13199 0.00436 -1.04939 1.04101 3.13969 3.10509 -1.08769 1.01099 1.05825 -3.13453 -1.03585 -3.11557 -1.03275 1.08614 0.03203 2.11485 -2.04944 0.00000 0.00005 0.00000 0.00008 -0.00008 -0.00002 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00019 -0.00001 0.00027 -0.00016 -0.00014 0.00035 -0.00004 0.00000 -0.00017 -0.00010 -0.00003 -0.00001 -0.00014 0.00005 -0.00005 0.00002 0.00006 0.00005 0.00003 0.00000 -0.00008 -0.00020 0.00028 -0.00001 -0.00039 0.00032 0.00025 -0.00013 -0.00004 0.00000 -0.00029 -0.00005 0.00034 0.00007 -0.00016 -0.00025 0.00024 0.00005 0.00003 0.00011 -0.00005 -0.00006 -0.00004 0.00007 0.00007 0.00000 -0.00009 -0.00002 0.00026 0.00014 0.00018 -0.00024 -0.00024 -0.00013 0.00003 -0.00005 0.00002 -0.00017 -0.00111 0.00083 -0.00011 0.00010 -0.00017 -0.00091 -0.00119 -0.00061 -0.00012 0.00001 0.00030 -0.00081 -0.00140 -0.00101 -0.00160 -0.00068 -0.00127 0.00057 0.00081 0.00063 0.00051 0.00075 0.00057 0.00060 0.00084 0.00066 0.00018 0.00126 0.00072 0.00181 0.00078 0.00081 0.00087 0.00076 0.00079 0.00086 0.00055 0.00057 0.00064 -0.00361 -0.00365 -0.00359 -0.00485 -0.00489 -0.00483 0.00002 -0.00002 0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00011 0.00003 0.00001 -0.00001 -0.00001 0.00005 0.00001 -0.00001 0.00003 0.00000 0.00002 0.00004 0.00001 -0.00004 0.00012 0.00004 -0.00011 -0.00001 0.00008 -0.00005 0.00006 0.00013 -0.00010 -0.00003 0.00002 -0.00008 0.00002 -0.00014 0.00018 -0.00001 0.00002 0.00003 -0.00005 0.00010 0.00001 -0.00003 -0.00003 -0.00005 -0.00001 -0.00002 -0.00008 0.00002 0.00004 0.00005 0.00000 -0.00008 -0.00012 0.00020 0.00006 -0.00004 0.00012 0.00001 -0.00006 -0.00025 -0.00011 -0.00030 -0.00008 0.00001 0.00003 0.00022 0.00019 0.00008 0.00024 0.00013 0.00024 0.00012 0.00042 0.00019 0.00016 0.00048 0.00025 0.00022 0.00039 0.00017 0.00013 -0.00005 0.00007 0.00005 0.00018 0.00026 0.00029 0.00027 0.00044 0.00048 0.00046 0.00043 0.00046 0.00044 -0.00051 -0.00052 -0.00057 -0.00065 -0.00066 -0.00071 0.00001 0.00016 0.00000 0.00029 -0.00021 -0.00013 0.00033 -0.00003 0.00000 -0.00017 -0.00021 0.00000 -0.00001 -0.00015 0.00004 0.00000 0.00003 0.00005 0.00007 0.00003 0.00002 -0.00005 -0.00019 0.00024 0.00011 -0.00034 0.00020 0.00024 -0.00005 -0.00009 0.00006 -0.00016 -0.00015 0.00030 0.00010 -0.00024 -0.00023 0.00010 0.00023 0.00003 0.00014 -0.00002 -0.00011 0.00006 0.00008 0.00004 -0.00003 -0.00014 -0.00003 0.00024 0.00006 0.00019 -0.00020 -0.00019 -0.00014 -0.00005 -0.00017 0.00022 -0.00011 -0.00116 0.00095 -0.00010 0.00004 -0.00042 -0.00103 -0.00149 -0.00068 -0.00011 0.00004 0.00051 -0.00062 -0.00132 -0.00077 -0.00147 -0.00044 -0.00115 0.00098 0.00100 0.00078 0.00098 0.00100 0.00078 0.00099 0.00101 0.00079 0.00013 0.00134 0.00078 0.00198 0.00104 0.00110 0.00114 0.00121 0.00127 0.00131 0.00097 0.00104 0.00108 -0.00412 -0.00417 -0.00416 -0.00550 -0.00555 -0.00555 2.66272 2.62874 1.92625 2.67289 2.54016 2.84527 2.93482 2.09433 2.09370 2.65155 2.91595 2.09423 2.09026 2.83844 2.09109 2.09202 2.08920 2.08309 2.09246 2.09261 2.05547 1.88486 2.18997 2.20834 1.84718 1.97287 1.90240 1.92234 1.88949 1.91056 1.86261 2.10480 1.92292 2.25542 1.96264 1.90590 1.88713 1.92019 1.92451 1.86036 1.83184 2.13678 2.31457 1.93561 1.94219 1.94334 1.87843 1.88062 1.88084 1.91595 1.95939 1.95853 1.87386 1.87330 1.87881 1.93797 2.15110 2.19410 0.00010 -3.13797 -3.13707 0.00805 -0.00018 -3.13742 3.13693 -0.00031 3.13215 -0.00011 0.00017 3.13729 -1.17093 1.95935 0.93100 -2.22191 2.96899 -0.18392 3.07193 -1.07464 0.94300 0.96265 3.09926 -1.16628 -1.06146 1.07516 3.09280 0.00000 3.13755 -3.13121 0.00634 -1.04836 1.04211 3.14083 3.10630 -1.08642 1.01230 1.05923 -3.13349 -1.03477 -3.11969 -1.03692 1.08198 0.02653 2.10930 -2.05499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000020 0.006802 0.001549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.829974e-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 1 1 1 2 2 3 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 6 9 17 4 9 4 5 10 11 6 7 12 13 8 14 15 16 18 19 20 21 1.409 1.391 1.0193 1.4143 1.3443 1.5057 1.5529 1.1083 1.1079 1.4032 1.5432 1.1082 1.1061 1.5021 1.1065 1.1071 1.1055 1.1023 1.1072 1.1073 1.0877 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A36 A37 6 6 9 4 4 4 4 5 5 10 2 2 3 3 3 3 7 7 12 1 1 4 5 5 5 14 14 15 6 6 6 18 18 19 1 1 2 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 17 17 9 5 10 11 10 11 11 3 6 6 7 12 13 12 13 13 4 8 8 14 15 16 15 16 16 18 19 20 19 20 20 2 21 21 107.9974 125.4874 126.5149 105.8296 113.0569 108.9879 110.1283 108.2625 109.4722 106.7167 120.6054 110.1838 129.2085 112.4453 109.2135 108.1376 110.0131 110.2527 106.589 104.9487 122.4293 132.6213 110.8987 111.2747 111.3431 107.6277 107.7597 107.7658 109.7622 112.2614 112.2045 107.3754 107.3427 107.6559 111.0405 123.2587 125.7002 -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 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 9 9 17 17 6 6 17 17 9 9 4 4 5 5 10 10 11 11 4 4 4 10 10 10 11 11 11 2 2 3 3 3 3 3 12 12 12 13 13 13 1 1 1 4 4 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 4 4 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 4 8 4 8 2 21 2 21 3 6 1 21 2 6 2 6 2 6 7 12 13 7 12 13 7 12 13 1 8 1 8 14 15 16 14 15 16 14 15 16 18 19 20 18 19 0.0117 -179.7261 -179.7953 0.4668 -0.0125 -179.7371 179.792 0.0675 179.4979 0.0 0.0077 179.724 -67.0535 112.3383 53.3866 -127.2216 170.1361 -10.4721 175.9522 -61.6298 53.9847 55.0994 177.5174 -66.8681 -60.8736 61.5444 177.1589 -0.0073 179.6919 -179.4496 0.2496 -60.1258 59.6456 179.8907 177.9088 -62.3198 57.9253 60.6335 -179.5951 -59.35 -178.5092 -59.1723 62.2315 1.835 121.1719 -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 0 112.0883 AuxInfo=1/0/N:7,8,5,3,9,6,4,1,2/CRV:5.3,6.3,7.3,9.2/rA:21NN2CC3CC3CCC3HHHHHHHHHHHH/rB:;;s2s3;s3;s1s4;s5;s6;s1s2;s3;s3;s5;s5;s7;s7;s7;s1;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265973 0.000000 3.705235 2.522754 0.000000 2.246382 1.401594 1.486868 0.000000 4.447465 3.474831 1.537991 2.497320 0.000000 1.409242 2.294583 2.604488 1.403746 3.315438 0.000000 5.913566 4.796543 2.534372 3.851039 1.525939 4.708540 0.000000 2.528658 3.744009 3.307189 2.623713 3.716629 1.474102 4.909160 0.000000 1.409631 1.349318 3.627213 2.208801 4.480218 2.266450 5.912401 3.680952 0.000000 4.338546 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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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15921 0.83109 0.83659 0.71549 1.00282 0.99044 1.11623 0.16664 0.12782 0.44634 1.15983 0.83027 0.89052 0.75735 0.93622 1.09176 0.87546 0.00819 0.26249 0.28710 1.17423 0.81419 0.72399 0.65114 0.86916 0.93473 0.88588 0.08057 0.21782 0.12366 1.17435 0.81403 0.75763 0.37910 0.91432 0.83455 0.83709 -0.06940 0.02031 0.23074 1.17430 0.81426 0.72759 0.59996 0.86039 0.91918 0.87648 0.04675 0.20780 0.13571 1.17432 0.81413 0.75139 0.33269 0.80263 0.91802 0.86212 -0.03760 -0.03941 0.21818 1.17422 0.81435 0.72689 0.67212 0.88009 0.92180 0.91840 0.13875 0.23276 0.22092 1.17413 0.81433 0.72340 0.69368 0.94092 0.88468 0.93238 0.25492 0.15822 0.21598 1.17438 0.81432 0.77376 0.41980 0.91462 0.81498 0.84794 0.15631 0.10811 0.23518 0.50745 0.26435 0.51236 0.29294 0.51658 0.28447 0.51279 0.26436 0.51433 0.26832 0.51550 0.27480 0.51547 0.26301 0.50153 0.20416 0.50853 0.24103 0.51104 0.25410 0.51067 0.25066 0.51645 0.22387 1.9542 3.2972 -0.8858 3.9339 -44.0087 -57.1434 -56.9139 2.2659 -2.9057 0.8145 8.6800 -4.4547 -4.2252 2.2659 -2.9057 0.8145 61.2794 6.4029 -3.3262 10.4428 -4.4343 -8.3930 2.8058 -0.1358 -3.1221 0.5607 -1280.0269 -501.0993 -135.0746 21.8862 -28.1305 21.7021 21.8578 -6.5480 14.3388 -281.4991 -253.2120 -101.5686 4.2397 -9.2538 11.0465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:7,8,5,3,9,6,4,1,2/CRV:5.3,6.3,7.3,9.2/rA:21NN2CC3CC3CCC3HHHHHHHHHHHH/rB:;;s2s3;s3;s1s4;s5;s6;s1s2;s3;s3;s5;s5;s7;s7;s7;s1;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.254924 0.000000 3.712326 2.536875 0.000000 2.230362 1.414280 1.505718 0.000000 4.602528 3.193472 1.552867 2.551481 0.000000 1.409046 2.310564 2.628212 1.403227 3.662000 0.000000 6.067076 4.588304 2.573441 3.918964 1.543165 5.017992 0.000000 2.551823 3.791674 3.372776 2.660827 4.387066 1.502115 5.533384 0.000000 1.390983 1.344304 3.632409 2.201037 4.346270 2.265259 5.814462 3.701989 0.000000 4.281139 2.783454 1.108287 2.140425 2.172172 3.352609 2.760630 4.175073 3.986392 0.000000 4.096072 3.443196 1.107936 2.154732 2.187683 2.781207 2.825254 2.999448 4.348187 1.778262 0.000000 4.532829 3.566394 2.184540 2.814814 1.108220 3.584867 2.186337 4.110533 4.487096 3.087588 2.524771 0.000000 4.614749 2.850135 2.168942 2.737966 1.106120 3.974803 2.187830 4.979215 4.045900 2.526104 3.086508 1.775277 0.000000 6.432378 4.725264 2.838185 4.217087 2.196363 5.446171 1.106534 6.079526 6.034630 2.569885 3.199926 3.110235 2.545465 0.000000 6.370128 5.189858 2.840380 4.262209 2.201509 5.160619 1.107051 5.377933 6.339438 3.112560 2.641994 2.559693 3.114563 1.786591 0.000000 6.790853 5.274923 3.538293 4.743465 2.201229 5.822067 1.105541 6.349526 6.473458 3.783487 3.835816 2.531907 2.543477 1.786876 1.787363 0.000000 1.019326 3.232996 4.671018 3.218689 5.554083 2.166107 7.019646 2.840281 2.158983 5.258527 4.943259 5.384086 5.587682 7.424096 7.267865 7.726963 0.000000 3.446229 4.168075 3.004597 2.825214 3.990650 2.142687 4.899863 1.102299 4.399418 3.810928 2.314841 3.745619 4.781724 5.466076 4.569662 5.749493 3.886501 0.000000 2.895301 4.392260 4.143027 3.385057 5.334055 2.177725 6.423419 1.107241 4.132916 4.765925 3.716544 5.161994 5.908210 6.866488 6.220305 7.306706 2.934759 1.780452 0.000000 2.914017 4.382004 4.104713 3.366578 4.830312 2.177104 6.010850 1.107346 4.139030 5.032754 3.759348 4.309096 5.398213 6.698579 5.846246 6.693937 2.972562 1.780163 1.787722 0.000000 2.185727 2.167198 4.637247 3.259995 5.239443 3.306218 6.695760 4.681982 1.087696 4.892761 5.410606 5.390455 4.776797 6.860734 7.304121 7.285447 2.595600 5.448768 5.019778 5.032565 0.000000 2.9151768 0.9711919 0.7712994 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= 113 113 113 113 113 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 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 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= 3081 NPrTT= 15450 LenC2= 2969 LenP2D= 10656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.45D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -382.716149139534 -382.753586944565 -0.037437805030 -382.880724051691 -0.127137107126 -382.551700812192 0.329023239498 -382.889392162415 -0.337691350223 -382.924957332403 -0.035565169988 -382.925007369563 -0.000050037159 -382.925019811964 -0.000012442401 -382.925021084567 -0.000001272603 -382.925061617068 -0.000040532501 -382.925061694264 -0.000000077196 -382.925061705542 -0.000000011278 -382.925061728433 -0.000000022891 -382.925061730466 -0.000000002033 -382.925061730565 -0.000000000099 -382.925061730567 -0.000000000002 -382.925061730572 -0.000000000005 -382.925061731 17 3.811859880989e+02 -1.770920149455e+03 5.664122358160e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22521810. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.68851166e-01 1.29722438e+00 -3.48515466e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.022283852 -0.021141900 0.007246726 0.008296535 -0.008069317 -0.001555333 -0.003720126 -0.002219641 0.005771425 0.016333126 0.000222699 0.001420343 -0.002051687 -0.001158883 -0.003410398 0.002111158 -0.012505505 0.000969603 -0.004909352 0.000002632 -0.003617171 -0.004841362 0.013296027 0.000206466 -0.008461813 0.015085627 0.000219028 0.002913215 0.002960905 -0.003415391 -0.002206438 0.001891884 -0.001366114 0.000473821 0.001146483 0.000345724 0.000694960 0.000314227 0.001504875 -0.001186950 -0.005580016 0.002878119 -0.000331021 0.005633960 0.004806234 -0.004472751 0.001238126 -0.005124302 0.014706681 0.007640615 -0.004344808 -0.000136956 -0.001009459 0.000202801 0.003256266 0.003425998 0.002203610 0.000767142 0.003175991 -0.004115774 0.005049404 -0.004350452 -0.000825662 0.022283852 0.006607886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -382.928397442469 -382.928458539065 -0.000061096596 -382.928474155233 -0.000015616168 -382.928473347791 0.000000807442 -382.928474408482 -0.000001060691 -382.928474406807 0.000000001675 -382.928474423147 -0.000000016340 -382.928474423487 -0.000000000340 -382.928474423541 -0.000000000054 -382.928474423544 -0.000000000003 -382.928474424 10 3.809862737255e+02 -1.761475679599e+03 5.618417005433e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22519942. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 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 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 -14.045435 -13.972545 -9.942391 -9.932572 -9.908926 -9.906150 -9.885571 -9.878168 -9.872063 -0.922407 -0.790050 -0.714403 -0.687256 -0.633486 -0.601489 -0.550751 -0.524744 -0.489066 -0.474074 -0.413593 -0.395634 -0.385597 -0.367849 -0.366631 -0.354879 -0.348298 -0.338789 -0.317926 -0.292976 -0.284883 -0.271219 -0.231342 -0.202620 -0.185363 -0.007361 0.031454 0.051532 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-0.61500 0.11313 0.05385 0.41156 0.58503 0.51088 -0.11963 -0.30707 -1.12984 -0.90951 -1.59766 1.44940 -0.18407 -0.95062 1.23129 0.34541 -0.52405 0.43725 -0.29856 -0.07024 -0.12026 0.17011 -1.55087 0.19254 -2.16569 -1.97949 0.53581 -0.37371 1.23014 0.61662 -2.02750 -0.97236 -0.43783 -0.08544 0.00296 -0.01055 0.01639 -0.00161 0.00407 -0.00647 -0.08416 -0.04031 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15921 0.83110 0.83736 0.70970 1.00068 0.99189 1.11730 0.17853 0.11522 0.44284 1.15984 0.83026 0.88925 0.76900 0.96225 1.06667 0.87155 0.04372 0.23307 0.27841 1.17426 0.81418 0.72494 0.65419 0.86165 0.92306 0.89168 0.08059 0.18569 0.14852 1.17437 0.81405 0.75597 0.40053 0.91465 0.82655 0.83201 -0.05635 -0.00274 0.23013 1.17432 0.81429 0.72691 0.60244 0.84675 0.92778 0.87254 0.03783 0.21534 0.13839 1.17435 0.81412 0.75049 0.35427 0.81593 0.89860 0.85543 -0.01011 -0.05223 0.21762 1.17426 0.81438 0.72554 0.68155 0.87388 0.91358 0.91194 0.14546 0.22769 0.22328 1.17417 0.81435 0.72286 0.70106 0.93961 0.87054 0.92765 0.25083 0.15973 0.21184 1.17436 0.81432 0.77415 0.41454 0.89899 0.83588 0.85071 0.15150 0.11120 0.22846 0.51033 0.27946 0.51417 0.29827 0.51417 0.28912 0.51222 0.25602 0.51061 0.27775 0.51145 0.28356 0.51139 0.27007 0.49305 0.20745 0.50861 0.24674 0.50801 0.25883 0.50803 0.25663 0.51272 0.23216 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C H H H H H H H H H H H H -0.383841 -0.104005 -0.458764 0.110825 -0.356594 0.181531 -0.691560 -0.772653 -0.254114 0.210209 0.187565 0.196709 0.231764 0.211632 0.204990 0.218539 0.299501 0.244655 0.233160 0.235337 0.255115 0.00000 1.01316903e+00 1.17517670e+00 -1.29817720e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5752 2.9870 -0.3300 3.9576 -43.5256 -55.9815 -56.8019 1.3555 -2.5358 0.6972 8.5774 -3.8785 -4.6989 1.3555 -2.5358 0.6972 67.6283 -0.2869 5.3399 14.2164 -5.3476 -6.4713 5.3891 -3.6140 1.0245 1.8355 -1359.4931 -506.0416 -135.9461 -32.9962 -27.2644 -46.9278 -24.8680 -6.3228 -33.0098 -299.4337 -263.1462 -102.6387 -4.1815 -10.4623 -8.4932 0 -382.9284744 4.253E-9 4.246E-5 6.3770864,-2.883572,-3.4935143,1.0077594,-1.8853359,0.5183605 C01 [X(C7H12N2)] 1.013169 1.1751767 -0.1298177 @ 0.000018139 0.000028337 -0.000042972 0.000125549 -0.000030645 0.000006203 0.000079200 -0.000008515 0.000052242 -0.000053558 0.000137298 0.000020524 -0.000113856 -0.000025991 -0.000043499 -0.000004098 -0.000026163 -0.000033711 0.000075973 0.000021003 -0.000016999 -0.000006412 -0.000097013 0.000001920 -0.000120479 -0.000095098 0.000021325 -0.000009254 -0.000002632 -0.000004512 -0.000015404 -0.000000646 -0.000001975 0.000014774 0.000010623 0.000006723 0.000018398 0.000007277 0.000003300 -0.000012066 -0.000004478 0.000007749 -0.000007895 0.000003297 -0.000002571 -0.000009720 -0.000009281 -0.000001773 0.000002229 0.000018885 0.000028935 -0.000003686 0.000025507 0.000002968 0.000002023 0.000013456 0.000014800 0.000002117 0.000022041 0.000002382 0.000018023 0.000012734 -0.000021060 112.0883 AuxInfo=1/0/N:7,8,5,3,9,6,4,1,2/CRV:5.3,6.3,7.3,9.2/rA:21NN2CC3CC3CCC3HHHHHHHHHHHH/rB:;;s2s3;s3;s1s4;s5;s6;s1s2;s3;s3;s5;s5;s7;s7;s7;s1;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000207294 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.0883 0 1 AuxInfo=1/0/N:7,8,5,3,9,6,4,1,2/CRV:5.3,6.3,7.3,9.2/rA:21NN2CC3CC3CCC3HHHHHHHHHHHH/rB:;;s2s3;s3;s1s4;s5;s6;s1s2;s3;s3;s5;s5;s7;s7;s7;s1;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10024.inp" -scrdir="/scratch/" chk=000207294-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 000207294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000127 0.000041 0.045145 0.018971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.897108e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 435.7192531674 114 264 114 34 34 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 0 112.0883 AuxInfo=1/0/N:7,8,5,3,9,6,4,1,2/CRV:5.3,6.3,7.3,9.2/rA:21NN2CC3CC3CCC3HHHHHHHHHHHH/rB:;;s2s3;s3;s1s4;s5;s6;s1s2;s3;s3;s5;s5;s7;s7;s7;s1;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.254923 0.000000 3.712325 2.536875 0.000000 2.230362 1.414280 1.505718 0.000000 4.602528 3.193472 1.552867 2.551481 0.000000 1.409046 2.310564 2.628212 1.403227 3.662000 0.000000 6.067076 4.588305 2.573442 3.918965 1.543165 5.017993 0.000000 2.551823 3.791674 3.372776 2.660827 4.387067 1.502116 5.533385 0.000000 1.390983 1.344304 3.632409 2.201036 4.346269 2.265259 5.814462 3.701988 0.000000 4.281139 2.783454 1.108287 2.140425 2.172171 3.352610 2.760630 4.175073 3.986392 0.000000 4.096072 3.443196 1.107936 2.154732 2.187683 2.781207 2.825254 2.999449 4.348187 1.778261 0.000000 4.532829 3.566394 2.184540 2.814814 1.108220 3.584867 2.186337 4.110534 4.487096 3.087588 2.524771 0.000000 4.614749 2.850136 2.168943 2.737967 1.106120 3.974803 2.187830 4.979216 4.045900 2.526104 3.086508 1.775277 0.000000 6.432377 4.725264 2.838185 4.217087 2.196363 5.446171 1.106534 6.079526 6.034630 2.569884 3.199926 3.110235 2.545464 0.000000 6.370127 5.189858 2.840380 4.262209 2.201509 5.160619 1.107051 5.377934 6.339437 3.112559 2.641994 2.559693 3.114563 1.786591 0.000000 6.790853 5.274923 3.538294 4.743465 2.201229 5.822068 1.105541 6.349527 6.473459 3.783487 3.835817 2.531907 2.543477 1.786877 1.787363 0.000000 1.019326 3.232996 4.671018 3.218689 5.554083 2.166107 7.019646 2.840281 2.158983 5.258527 4.943259 5.384086 5.587682 7.424095 7.267865 7.726963 0.000000 3.446229 4.168075 3.004597 2.825215 3.990650 2.142687 4.899864 1.102299 4.399418 3.810928 2.314842 3.745619 4.781724 5.466076 4.569662 5.749493 3.886502 0.000000 2.895301 4.392260 4.143027 3.385057 5.334055 2.177725 6.423419 1.107240 4.132915 4.765925 3.716544 5.161994 5.908210 6.866488 6.220305 7.306706 2.934759 1.780452 0.000000 2.914017 4.382004 4.104713 3.366578 4.830313 2.177104 6.010850 1.107346 4.139030 5.032754 3.759348 4.309096 5.398214 6.698579 5.846246 6.693937 2.972562 1.780163 1.787721 0.000000 2.185727 2.167199 4.637248 3.259996 5.239443 3.306218 6.695761 4.681983 1.087698 4.892762 5.410606 5.390456 4.776798 6.860735 7.304122 7.285448 2.595600 5.448769 5.019779 5.032566 0.000000 C7H12N2 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 0 112.0883 AuxInfo=1/0/N:7,8,5,3,9,6,4,1,2/CRV:5.3,6.3,7.3,9.2/rA:21NN2CC3CC3CCC3HHHHHHHHHHHH/rB:;;s2s3;s3;s1s4;s5;s6;s1s2;s3;s3;s5;s5;s7;s7;s7;s1;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.9151771 0.9711919 0.7712994 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= 3081 NPrTT= 15450 LenC2= 2969 LenP2D= 10656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.45D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -382.726972513630 -382.759793749409 -0.032821235778 -382.883004739278 -0.123210989869 -382.545441656660 0.337563082618 -382.892034221875 -0.346592565215 -382.928487188720 -0.036452966845 -382.928531368558 -0.000044179838 -382.928543235338 -0.000011866780 -382.928544521974 -0.000001286636 -382.928489651350 0.000054870623 -382.928489711506 -0.000000060156 -382.928489749533 -0.000000038027 -382.928489782748 -0.000000033215 -382.928489784414 -0.000000001667 -382.928489784557 -0.000000000143 -382.928489784586 -0.000000000029 -382.928489784582 0.000000000004 -382.928489785 17 3.809862269823e+02 -1.761475586587e+03 5.618416166532e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22520134. IVT= 59140 IEndB= 59140 NGot= 402653184 MDV= 381106755 LenX= 381106755 LenY= 381093318 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= 6555 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22518061. 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= 6555 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= 4.12D-15 1.52D-09 XBig12= 1.29D+02 7.68D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.12D-15 1.52D-09 XBig12= 4.71D+01 1.72D+00. 63 vectors produced by pass 2 Test12= 4.12D-15 1.52D-09 XBig12= 8.91D-02 4.23D-02. 63 vectors produced by pass 3 Test12= 4.12D-15 1.52D-09 XBig12= 3.35D-05 6.17D-04. 29 vectors produced by pass 4 Test12= 4.12D-15 1.52D-09 XBig12= 2.08D-09 4.70D-06. 2 vectors produced by pass 5 Test12= 4.12D-15 1.52D-09 XBig12= 1.01D-13 4.40D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 283 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.541 0.092 92.010 -5.468 -0.269 59.591 167.905 6.972 166.489 -16.376 -3.200 95.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT475S 2017-11-13T23:39:00.000+01:00 -14.04544 -13.97255 -9.94240 -9.93257 -9.90893 -9.90615 -9.88557 -9.87817 -9.87206 -0.92241 -0.79005 -0.71440 -0.68726 -0.63349 -0.60149 -0.55075 -0.52474 -0.48907 -0.47408 -0.41359 -0.39564 -0.38560 -0.36785 -0.36663 -0.35488 -0.34830 -0.33879 -0.31793 -0.29298 -0.28488 -0.27122 -0.23134 -0.20262 -0.18536 -0.00736 0.03145 0.05153 0.08144 0.09998 0.11740 0.12589 0.13031 0.14798 0.15654 0.15868 0.16387 0.17191 0.17899 0.18312 0.19142 0.20166 0.21921 0.23156 0.24831 0.25387 0.26130 0.26374 0.28360 0.28523 0.29899 0.30964 0.32174 0.32751 0.34047 0.36064 0.36673 0.39886 0.40057 0.40968 0.42529 0.44905 0.46420 0.48399 0.50193 0.53814 0.55297 0.57045 0.58165 0.61399 0.63914 0.64967 0.69394 0.78577 0.80632 0.82845 0.86097 0.90537 0.91308 0.98412 0.99258 1.03525 1.04986 1.06809 1.08070 1.09431 1.10786 1.12709 1.15270 1.16455 1.20774 1.26537 1.27741 1.35918 1.41895 1.51163 22.40803 22.48427 22.55969 22.61791 22.65632 22.68299 22.72421 31.44950 31.57195 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 N N C C C C C C C H H H H H H H H H H H H -0.383838 -0.103994 -0.458767 0.110763 -0.356575 0.181602 -0.691575 -0.772673 -0.254101 0.210215 0.187558 0.196716 0.231757 0.211635 0.204995 0.218540 0.299497 0.244659 0.233151 0.235335 0.255100 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N C C C C C C C -0.084341 -0.103994 -0.060994 0.110763 0.071898 0.181602 -0.056405 -0.059528 0.000999 0.00000 1.11324606e+00 1.04274133e+00 -3.12637932e-01 1.06540954e+02 9.16666206e-02 9.20100195e+01 -5.46815109e+00 -2.68516844e-01 5.95913955e+01 -9.8458 -7.3785 0.0008 0.0009 0.0009 11.2143 33.5291 85.9970 109.4755 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 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 32.7021 85.8937 109.4574 121.3447 223.1252 227.5119 248.9818 310.2529 344.2169 419.4103 612.1423 633.2438 643.5475 681.0685 741.1958 761.0952 773.1680 858.0695 887.0925 918.4070 959.1299 1021.7446 1043.0780 1051.0818 1096.9070 1099.4215 1150.4587 1220.1368 1236.0503 1260.3454 1281.4194 1290.7420 1331.1271 1340.9091 1387.6039 1404.3297 1407.6988 1449.0304 1459.8004 1470.8284 1474.9681 1477.0804 1480.9650 1486.7005 1596.8050 2967.5300 2969.2596 2973.3902 2985.9643 3020.5968 3037.1341 3044.1614 3069.6238 3072.0975 3093.1845 3231.9065 3582.2314 2.5324 1.8778 1.8171 1.4532 3.3412 1.1702 2.2073 2.7827 3.3581 3.1290 2.3110 3.6823 1.4418 4.2243 1.1484 2.7272 1.8035 1.3045 2.0064 4.9183 1.7663 1.6826 1.4343 2.8815 1.8771 1.7466 2.4135 1.7087 1.6312 2.0487 1.4945 1.2509 2.6001 1.5361 1.2184 1.3183 4.2562 2.2186 1.1065 1.0451 1.0554 1.0437 1.2193 1.0929 6.0759 1.0390 1.0374 1.0578 1.0625 1.0975 1.0987 1.1012 1.0994 1.1014 1.0952 1.0982 1.0817 0.0016 0.0082 0.0128 0.0126 0.0980 0.0357 0.0806 0.1578 0.2344 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