Gaussian 09 GINC-KIMIK2029 CBGUSER 000138389 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 62.0495 0 1 AuxInfo=1/0/N:5,2,3,4,1/E:(3,4)/rA:14NCCCCHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18551.inp" -scrdir="/scratch/" chk=000138389.chk nprocshared=4 mem=7GB #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 000138389 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 2 2 3 3 4 4 5 5 5 3 4 5 3 4 6 7 8 9 10 11 12 13 14 1.4834 1.4834 1.459 1.5353 1.5353 1.0923 1.0961 1.0943 1.0978 1.0979 1.0943 1.0955 1.0971 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 3 3 3 4 4 6 1 1 1 2 2 8 1 1 1 2 2 10 1 1 1 12 12 13 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 5 5 4 6 7 6 7 7 2 8 9 8 9 9 2 10 11 10 11 11 12 13 14 13 14 14 88.4571 109.0811 109.0942 84.7465 116.3506 114.0833 116.3615 114.0868 109.5321 88.3174 114.519 116.4031 114.9566 113.3188 108.4299 88.3186 116.4027 114.5237 113.3141 114.9568 108.4291 109.7799 114.3245 109.7786 107.8021 107.0826 107.802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 4 4 4 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 8 9 2 8 9 2 10 11 2 10 11 12 13 14 12 13 14 1 8 9 1 8 9 1 8 9 1 10 11 1 10 11 1 10 11 -24.1661 -140.9452 91.1464 -133.8572 109.3637 -18.5447 24.1663 -91.1413 140.9472 133.8447 18.537 -109.3745 168.8441 47.5713 -73.7003 73.7039 -47.5689 -168.8406 23.3955 139.7717 -94.7546 140.2719 -103.352 22.1217 -90.6724 25.7037 151.1774 -23.3958 94.7535 -139.7779 -140.2615 -22.1121 103.3565 90.6686 -151.182 -25.7134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 100 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 14 14 14 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= 1176 NPrTT= 5803 LenC2= 1174 LenP2D= 4683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 5.59D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00531 0.00911 0.01203 0.02556 0.04190 0.04462 0.04597 0.05136 0.05184 0.06314 0.06819 0.07092 0.07549 0.07613 0.07640 0.08168 0.08753 0.11661 0.16000 0.16020 0.16437 0.24798 0.26132 0.27125 0.32003 0.32209 0.33335 0.33918 0.33990 0.34176 0.34204 0.34305 0.34320 0.34544 0.34657 0.38075 RFO step: Lambda=-4.21910320D-07. 1 2 0.00074573 0.00000052 0.00001571 0.00001571 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 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 2.85088 2.85088 2.77311 2.95772 2.95772 2.07920 2.08091 2.08589 2.10895 2.10894 2.08589 2.08883 2.11797 2.08883 1.58008 2.07527 2.07527 1.50844 2.03842 1.96635 2.03842 1.96634 1.91770 1.54833 2.00079 1.97332 2.06191 1.95003 1.90889 1.54832 1.97332 2.00079 1.95003 2.06191 1.90889 1.91417 1.97952 1.91417 1.88605 1.88110 1.88605 -0.31618 -2.42061 1.65840 -2.47808 1.70068 -0.50351 0.31618 -1.65840 2.42061 2.47808 0.50351 -1.70068 3.05695 0.94666 -1.16363 1.16363 -0.94666 -3.05695 0.30498 2.35472 -1.69140 2.37010 -1.86335 0.37372 -1.66894 0.38080 2.61786 -0.30498 1.69140 -2.35472 -2.37010 -0.37372 1.86335 1.66894 -2.61786 -0.38080 -0.00008 -0.00008 0.00019 0.00007 0.00007 0.00000 -0.00001 0.00008 -0.00001 -0.00001 0.00009 0.00001 -0.00005 0.00001 0.00010 -0.00004 -0.00004 0.00000 0.00003 -0.00005 0.00003 -0.00005 0.00001 -0.00004 0.00005 0.00004 0.00000 0.00001 -0.00005 -0.00004 0.00004 0.00005 0.00001 0.00000 -0.00005 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00005 0.00004 0.00002 -0.00002 -0.00004 -0.00005 -0.00003 0.00000 -0.00006 0.00001 0.00005 -0.00001 0.00002 0.00006 0.00000 0.00003 0.00006 0.00000 -0.00001 0.00001 -0.00005 -0.00002 0.00000 -0.00006 -0.00035 -0.00035 0.00034 0.00042 0.00042 0.00005 -0.00017 0.00025 -0.00016 -0.00016 0.00025 0.00012 -0.00011 0.00012 0.00046 0.00001 0.00001 -0.00008 0.00032 -0.00019 0.00032 -0.00019 -0.00017 -0.00002 0.00091 0.00016 -0.00014 0.00006 -0.00075 -0.00002 0.00016 0.00091 0.00005 -0.00014 -0.00075 0.00049 0.00022 0.00049 -0.00032 -0.00062 -0.00032 0.00049 0.00043 0.00056 0.00004 -0.00002 0.00011 -0.00049 -0.00056 -0.00043 -0.00004 -0.00011 0.00002 0.00051 0.00043 0.00034 -0.00034 -0.00043 -0.00052 -0.00055 0.00045 -0.00073 -0.00015 0.00085 -0.00033 -0.00029 0.00071 -0.00046 0.00055 0.00073 -0.00045 0.00016 0.00033 -0.00085 0.00029 0.00046 -0.00072 -0.00034 -0.00034 0.00005 -0.00003 -0.00003 -0.00006 0.00014 0.00005 0.00014 0.00014 0.00005 -0.00006 -0.00007 -0.00006 0.00024 0.00012 0.00012 0.00002 0.00045 -0.00068 0.00045 -0.00068 0.00030 0.00007 0.00000 0.00052 -0.00031 0.00000 -0.00019 0.00007 0.00052 0.00000 0.00000 -0.00031 -0.00019 -0.00037 -0.00032 -0.00037 0.00047 0.00017 0.00047 0.00062 0.00094 0.00074 0.00027 0.00059 0.00039 -0.00062 -0.00074 -0.00094 -0.00027 -0.00039 -0.00059 0.00038 0.00026 0.00014 -0.00014 -0.00026 -0.00037 -0.00064 -0.00067 -0.00124 -0.00003 -0.00006 -0.00062 0.00017 0.00013 -0.00043 0.00064 0.00124 0.00067 0.00003 0.00063 0.00006 -0.00017 0.00043 -0.00013 -0.00070 -0.00070 0.00039 0.00041 0.00041 -0.00001 -0.00004 0.00029 -0.00002 -0.00002 0.00029 0.00006 -0.00019 0.00006 0.00073 0.00020 0.00020 -0.00004 0.00077 -0.00088 0.00077 -0.00087 0.00013 0.00002 0.00092 0.00069 -0.00044 0.00006 -0.00095 0.00003 0.00069 0.00092 0.00006 -0.00044 -0.00095 0.00013 -0.00010 0.00012 0.00015 -0.00046 0.00014 0.00111 0.00138 0.00130 0.00031 0.00057 0.00050 -0.00111 -0.00130 -0.00138 -0.00031 -0.00050 -0.00057 0.00086 0.00065 0.00045 -0.00045 -0.00065 -0.00086 -0.00119 -0.00023 -0.00196 -0.00018 0.00079 -0.00095 -0.00013 0.00084 -0.00089 0.00119 0.00196 0.00022 0.00018 0.00095 -0.00079 0.00013 0.00089 -0.00084 2.85018 2.85018 2.77350 2.95813 2.95813 2.07919 2.08088 2.08618 2.10893 2.10893 2.08618 2.08889 2.11778 2.08890 1.58081 2.07547 2.07547 1.50840 2.03919 1.96547 2.03919 1.96547 1.91783 1.54835 2.00171 1.97401 2.06146 1.95009 1.90795 1.54835 1.97401 2.00171 1.95009 2.06146 1.90795 1.91430 1.97942 1.91430 1.88620 1.88064 1.88620 -0.31507 -2.41923 1.65970 -2.47777 1.70125 -0.50301 0.31507 -1.65970 2.41923 2.47777 0.50301 -1.70125 3.05781 0.94731 -1.16318 1.16318 -0.94732 -3.05781 0.30379 2.35450 -1.69336 2.36992 -1.86256 0.37277 -1.66907 0.38164 2.61697 -0.30379 1.69336 -2.35450 -2.36992 -0.37277 1.86256 1.66907 -2.61697 -0.38164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000044 0.003078 0.000746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.468989e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 2 2 2 2 3 3 4 4 5 5 5 3 4 5 3 4 6 7 8 9 10 11 12 13 14 1.5086 1.5086 1.4675 1.5652 1.5652 1.1003 1.1012 1.1038 1.116 1.116 1.1038 1.1054 1.1208 1.1054 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 4 3 3 3 4 4 6 1 1 1 2 2 8 1 1 1 2 2 10 1 1 1 12 12 13 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 4 5 5 4 6 7 6 7 7 2 8 9 8 9 9 2 10 11 10 11 11 12 13 14 13 14 14 90.5319 118.9044 118.9044 86.4274 116.7928 112.6633 116.7927 112.6632 109.8762 88.7126 114.637 113.063 118.1386 111.7284 109.3714 88.7124 113.0629 114.637 111.7284 118.1386 109.3716 109.6741 113.4184 109.6741 108.0629 107.7792 108.063 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 4 4 4 6 6 6 7 7 7 3 3 3 6 6 6 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 2 8 9 2 8 9 2 10 11 2 10 11 12 13 14 12 13 14 1 8 9 1 8 9 1 8 9 1 10 11 1 10 11 1 10 -18.1158 -138.6906 95.0191 -141.9837 97.4415 -28.8487 18.1158 -95.0192 138.6905 141.9837 28.8487 -97.4416 175.1502 54.2395 -66.6713 66.6709 -54.2398 -175.1506 17.4743 134.9158 -96.91 135.7967 -106.7618 21.4123 -95.6233 21.8182 149.9924 -17.4743 96.9099 -134.9156 -135.7967 -21.4125 106.7619 95.6234 -149.9924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 62.0495 AuxInfo=1/0/N:5,2,3,4,1/E:(3,4)/rA:14NCCCCHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 2.103280 0.000000 1.483403 1.535267 0.000000 1.483384 1.535254 2.069400 0.000000 1.459046 3.294986 2.396744 2.396924 0.000000 3.048913 1.092319 2.244754 2.244870 4.019632 0.000000 2.644685 1.096068 2.220755 2.220786 4.033707 1.787483 0.000000 2.178384 2.229872 1.094319 3.013960 3.103685 2.924118 2.484141 0.000000 2.203207 2.212847 1.097843 2.637308 2.508536 2.484275 3.102878 1.778320 0.000000 2.203240 2.212831 2.637299 1.097912 2.508798 2.484369 3.102928 3.708335 2.778600 0.000000 2.178400 2.229840 3.013970 1.094290 3.103958 2.924233 2.484208 3.811000 3.708324 1.778343 0.000000 2.100180 3.979649 3.349868 2.752456 1.095503 4.733465 4.630012 4.059069 3.558093 2.786629 3.124502 0.000000 2.156615 3.422647 2.610326 2.610562 1.097059 3.870868 4.360343 3.474370 2.283679 2.284026 3.474680 1.771591 0.000000 2.100263 3.979632 2.752260 3.350096 1.095634 4.733413 4.629920 3.124081 2.786383 3.558463 4.059385 1.762300 1.771696 0.000000 10.2838364 4.7160778 3.7447901 -0.87678 -0.69006 -0.60841 -0.57662 -0.49428 -0.43633 -0.43499 -0.39704 -0.36516 -0.35148 -0.30743 -0.30367 -0.27499 -0.27281 -0.17899 0.06158 0.09113 0.09794 0.11835 0.12698 0.15398 0.16404 0.17815 0.17943 0.18706 0.19614 0.23679 0.24129 0.25336 0.25450 0.27368 0.30764 0.31385 0.31412 0.35102 0.36348 0.39796 0.41196 0.43595 0.49166 0.50051 0.61093 0.66860 0.74130 0.81602 0.88543 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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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.15966 0.83046 0.86354 0.77444 0.90761 0.88972 1.15966 0.03006 0.08118 0.32229 1.17425 0.81428 0.73135 0.60393 0.89561 0.84351 0.93981 0.13932 0.07764 0.25544 1.17432 0.81419 0.74042 0.59849 0.82889 0.89131 0.92235 0.06807 0.13530 0.23649 1.17432 0.81419 0.74042 0.59849 0.82887 0.89134 0.92234 0.06808 0.13529 0.23647 1.17426 0.81429 0.73816 0.67228 0.84814 0.95345 0.90038 0.11478 0.25789 0.19007 0.51971 0.25116 0.51558 0.25047 0.52284 0.23935 0.51762 0.28952 0.51759 0.28959 0.52285 0.23933 0.51746 0.25064 0.51838 0.29266 0.51741 0.25074 0.2536 -0.0002 1.5116 1.5327 -31.0482 -31.2350 -33.8446 0.0000 -1.2269 0.0000 0.9944 0.8076 -1.8020 0.0000 -1.2269 0.0000 0.3838 0.0023 -1.2424 -0.2308 -0.0002 -2.4780 3.6435 -0.0002 -2.9854 -0.0006 -317.1655 -151.5972 -73.8647 -0.0042 5.8480 -0.0002 -0.0003 2.0077 0.0002 -78.5542 -64.4548 -35.8820 -0.0002 1.2293 -0.0007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:5,2,3,4,1/E:(3,4)/rA:14NCCCCHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 2.149313 0.000000 1.508620 1.565157 0.000000 1.508622 1.565158 2.143393 0.000000 1.467467 3.468521 2.563108 2.563109 0.000000 3.077798 1.100267 2.283160 2.283160 4.221232 0.000000 2.726151 1.101172 2.233939 2.233939 4.175413 1.801948 0.000000 2.209679 2.301658 1.103806 3.080199 3.187929 3.021338 2.538448 0.000000 2.200114 2.233491 1.116006 2.728001 2.728276 2.503110 3.115180 1.811366 0.000000 2.200115 2.233493 2.728000 1.116005 2.728276 2.503111 3.115180 3.799276 2.890985 0.000000 2.209680 2.301659 3.080198 1.103806 3.187930 3.021338 2.538448 3.858011 3.799276 1.811367 0.000000 2.113645 4.116791 3.487933 2.887483 1.105363 4.909113 4.722784 4.109696 3.770845 3.009309 3.162144 0.000000 2.171856 3.707729 2.862710 2.862713 1.120780 4.201541 4.614215 3.652371 2.597374 2.597377 3.652375 1.801728 0.000000 2.113646 4.116794 2.887486 3.487935 1.105363 4.909117 4.722786 3.162147 3.009315 3.770847 4.109696 1.786007 1.801729 0.000000 10.1193110 4.3438141 3.4107870 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= 68 68 68 68 68 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1176 NPrTT= 5803 LenC2= 1172 LenP2D= 4650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 5.79D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 68 68 68 68 68 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -212.103388573457 -212.139576954734 -0.036188381277 -212.213286135116 -0.073709180382 -212.213372834422 -0.000086699306 -212.214912263328 -0.001539428905 -212.214925499402 -0.000013236074 -212.214928380819 -0.000002881417 -212.215084986913 -0.000156606094 -212.215085038513 -0.000000051600 -212.215085037461 0.000000001052 -212.215085046536 -0.000000009075 -212.215085046733 -0.000000000197 -212.215085046751 -0.000000000018 -212.215085046752 -0.000000000001 -212.215085047 14 2.115753146894e+02 -8.732581837158e+02 2.593497383037e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676679. IVT= 33266 IEndB= 33266 NGot= 939524096 MDV= 936737800 LenX= 936737800 LenY= 936732735 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.97720692e-02 -7.12906675e-05 5.94706785e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 7 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.025949036 -0.000022319 0.022139496 0.018889331 -0.000023312 0.017230923 0.025192997 -0.027844440 -0.021493073 0.025180309 0.027848076 -0.021408920 -0.028334487 -0.000042156 -0.017396280 0.005582512 0.000011247 0.003609757 -0.000607182 0.000003743 -0.003383393 -0.002615537 -0.007198877 -0.003256228 -0.004834885 0.001796430 0.008976699 -0.004829498 -0.001805399 0.008937885 -0.002616784 0.007211252 -0.003270386 -0.004539285 0.005601285 -0.001385725 0.003969640 -0.000001972 0.012063887 -0.004488095 -0.005533559 -0.001364643 0.028334487 0.013218722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -212.227770491443 -212.227791276983 -0.000020785540 -212.227790237719 0.000001039264 -212.227793799328 -0.000003561609 -212.227793828233 -0.000000028905 -212.227793832594 -0.000000004361 -212.227793832614 -0.000000000020 -212.227793832621 -0.000000000007 -212.227793832621 0.000000000000 -212.227793833 9 2.111307742380e+02 -8.636353197013e+02 2.548782258081e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676679. IVT= 33266 IEndB= 33266 NGot= 939524096 MDV= 936737800 LenX= 936737800 LenY= 936732735 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 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 -13.979339 -9.913314 -9.913313 -9.904078 -9.893449 -0.845654 -0.683194 -0.601349 -0.572934 -0.485597 -0.430112 -0.426307 -0.389099 -0.358888 -0.342265 -0.308302 -0.305846 -0.282746 -0.277130 -0.156649 0.054434 0.084580 0.094934 0.120340 0.130678 0.149854 0.154166 0.170707 0.173160 0.185795 0.188669 0.231076 0.235741 0.252653 0.254096 0.264133 0.303874 0.307225 0.312389 0.346175 0.370670 0.381333 0.390122 0.421612 0.479218 0.481545 0.639887 0.691326 0.749574 0.825622 0.873687 0.939564 0.947394 0.973203 1.054413 1.061549 1.081807 1.130121 1.131992 1.195231 1.200835 1.236383 1.537418 22.486267 22.563319 22.564873 22.646621 31.530835 22.049427 15.958893 15.959139 15.958161 15.957975 1.660594 1.506781 1.430287 1.493501 1.367399 1.184418 0.955644 1.136392 0.995311 1.021311 1.235069 1.257498 1.397877 1.390292 1.649420 1.276429 1.243738 1.103454 1.161735 1.231380 1.358503 1.259046 0.887809 1.269358 1.294570 1.106046 1.617622 1.023872 1.022039 1.144663 1.366310 1.347514 1.302615 1.879799 1.455045 1.570157 1.301340 2.454881 2.074403 3.588132 1.834513 1.951832 2.243632 2.272390 2.395244 2.981752 3.041310 3.022925 2.993016 2.557864 2.515968 2.535518 2.614078 2.551637 2.723645 2.535969 2.716574 3.958804 57.405775 57.397425 57.399110 57.374496 80.073364 2.111307742380D+02 PT190.200S 2017-07-12T15:28:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N C C C C H H H H H H H H H -0.018628 -0.475146 -0.409838 -0.409813 -0.663691 0.229135 0.233949 0.237814 0.192860 0.192823 0.237824 0.231897 0.188961 0.231852 0.00000 -0.84565 -0.68319 -0.60135 -0.57293 -0.48560 -0.43011 -0.42631 -0.38910 -0.35889 -0.34226 -0.30830 -0.30585 -0.28275 -0.27713 -0.15665 0.05443 0.08458 0.09493 0.12034 0.13068 0.14985 0.15417 0.17071 0.17316 0.18580 0.18867 0.23108 0.23574 0.25265 0.25410 0.26413 0.30387 0.30723 0.31239 0.34618 0.37067 0.38133 0.39012 0.42161 0.47922 0.48154 0.63989 0.69133 0.74957 0.82562 0.87369 0.93956 0.94739 0.97320 1.05441 1.06155 1.08181 1.13012 1.13199 1.19523 1.20084 1.23638 1.53742 22.48627 22.56332 22.56487 22.64662 31.53083 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 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 -13.97934 -9.91331 -9.91331 -9.90408 -9.89345 -0.84565 -0.68319 -0.60135 -0.57293 -0.48560 -0.43011 -0.42631 -0.38910 -0.35889 -0.34226 -0.30830 -0.30585 -0.28275 -0.27713 -0.15665 0.05443 0.08458 0.09493 0.12034 0.13068 0.14985 0.15417 0.17071 0.17316 0.18580 0.18867 0.23108 0.23574 0.25265 0.25410 0.26413 0.30387 0.30723 0.31239 0.34618 0.37067 0.38133 0.39012 0.42161 0.47922 0.48154 0.63989 0.69133 0.74957 0.82562 0.87369 0.93956 0.94739 0.97320 1.05441 1.06155 1.08181 1.13012 1.13199 1.19523 1.20084 1.23638 1.53742 22.48627 22.56332 22.56487 22.64662 31.53083 0.59308 0.00000 0.00000 0.00000 -0.00001 -0.09902 -0.04384 0.00000 0.04961 0.04731 0.01890 0.01463 0.00000 0.00433 0.00000 -0.01900 0.00000 -0.00824 0.00000 0.03621 0.05537 0.00000 -0.02931 0.02522 -0.03448 0.00000 -0.02076 -0.01036 0.00000 -0.00510 0.00000 0.00000 -0.00131 0.00000 0.00843 0.00001 -0.01349 -0.00193 0.00000 0.00000 -0.00830 0.00000 0.05704 -0.00319 -0.03317 0.00000 -0.04600 0.00000 0.01043 -0.00246 -0.00741 0.00000 0.00462 -0.02170 0.00983 0.00000 0.00928 0.00000 0.03288 -0.00536 0.00000 -0.05547 0.12909 -0.00525 0.00000 -0.00604 0.00469 -1.76143 0.44318 0.00000 0.00003 0.00003 -0.00003 -0.12663 -0.05638 0.00000 0.06409 0.06143 0.02451 0.01897 0.00000 0.00563 0.00000 -0.02461 0.00000 -0.01061 0.00000 0.04740 0.07169 0.00000 -0.03816 0.03180 -0.04284 0.00000 -0.02677 -0.01325 0.00000 -0.00673 0.00000 0.00000 0.00013 0.00000 0.01212 -0.00049 -0.01877 -0.00244 0.00000 0.00000 -0.01190 0.00000 0.08022 -0.00693 -0.04651 -0.00001 -0.06534 0.00000 0.01429 -0.00243 -0.01314 0.00000 0.00839 -0.03672 0.01588 0.00000 0.01552 0.00000 0.05397 -0.00785 0.00000 -0.09209 0.21739 0.00347 0.00000 0.00392 -0.00302 1.93107 0.01437 0.00001 0.00014 0.00007 0.00018 0.35756 0.16267 0.00000 -0.18636 -0.18566 -0.07326 -0.05652 0.00000 -0.01806 0.00000 0.07034 0.00000 0.02775 0.00000 -0.14798 -0.18973 0.00000 0.10368 -0.05925 0.05504 0.00000 0.06645 0.02969 0.00000 0.02393 0.00000 0.00000 -0.05081 0.00000 -0.06243 0.00882 0.08528 0.00570 0.00000 0.00000 0.06474 -0.00001 -0.38664 0.09452 0.22092 0.00003 0.28887 0.00000 -0.06757 0.01325 0.17729 0.00000 -0.10807 0.35804 -0.12657 0.00000 -0.12624 -0.00004 -0.46873 0.04593 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0.00393 0.00065 -0.00751 0.00941 -0.00053 0.02198 0.02419 0.03779 -0.00887 -0.08256 -0.07207 0.01039 0.00901 -0.14722 0.08735 -0.04572 0.05849 0.33703 -0.29642 -0.01600 -0.39211 0.70706 -0.04874 -0.64441 -0.17799 0.61311 1.10060 1.54370 0.18525 -0.51222 0.31086 -0.14805 0.13131 0.55758 -0.24898 -0.22433 0.82600 0.43916 0.22079 -0.01070 -0.58906 -0.11999 -0.84436 0.50314 -0.14644 0.07557 -0.93753 -1.08312 -0.35273 -0.90957 0.12098 -0.22287 1.38991 -0.85124 -0.89159 0.84910 -0.08628 -1.19431 -0.19313 0.14115 -0.10631 0.03581 -0.12573 -0.06431 0.02856 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.15952 0.83077 0.84455 0.74535 0.89050 0.87527 1.20880 0.03282 0.09951 0.38008 1.17431 0.81430 0.73136 0.61936 0.88934 0.82647 0.93532 0.14366 0.08458 0.24397 1.17441 0.81426 0.74044 0.61279 0.80020 0.87726 0.92369 0.07365 0.12617 0.23359 1.17441 0.81426 0.74044 0.61279 0.80019 0.87727 0.92368 0.07364 0.12618 0.23358 1.17430 0.81441 0.73678 0.68212 0.82233 0.94682 0.90799 0.10402 0.23766 0.20819 0.51581 0.25678 0.51403 0.25697 0.51836 0.25215 0.51181 0.30614 0.51181 0.30614 0.51836 0.25215 0.51222 0.26038 0.50902 0.30793 0.51222 0.26038 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N C C C C H H H H H H H H H -0.067161 -0.462665 -0.376454 -0.376454 -0.634609 0.227412 0.228999 0.229492 0.182048 0.182048 0.229492 0.227399 0.183053 0.227399 0.00000 9.11729936e-02 -1.98261023e-05 4.62639629e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2317 -0.0001 1.1759 1.1985 -30.6696 -31.1829 -33.5577 0.0000 -0.8057 0.0001 1.1338 0.6205 -1.7543 0.0000 -0.8057 0.0001 -0.8706 0.0050 -4.7493 -0.8556 0.0015 -3.3761 3.3356 0.0012 -4.4972 -0.0002 -346.5900 -159.0094 -70.4733 0.0045 9.1351 0.0050 -0.0015 3.3846 -0.0014 -85.3506 -69.1609 -36.7679 -0.0007 1.9453 0.0016 0 -212.2277938 2.313E-9 1.167E-4 0.8429455,0.4613277,-1.3042732,-0.0000059,-0.5990293,0.0000566 C01 [X(C4H9N1)] 0.091173 -0.0000198 0.4626396 @ 0.000398037 0.000000536 0.000030189 0.000162412 0.000000497 0.000224833 -0.000267072 0.000131021 -0.000120160 -0.000267424 -0.000132323 -0.000120726 -0.000152443 0.000000043 0.000196747 0.000043201 -0.000000033 -0.000043370 -0.000093117 -0.000000030 -0.000041338 0.000063076 -0.000112500 0.000009511 0.000034948 -0.000071802 -0.000026290 0.000035003 0.000071989 -0.000026114 0.000063128 0.000112628 0.000009578 -0.000022597 -0.000010735 -0.000022242 0.000025371 -0.000000024 -0.000048431 -0.000022523 0.000010733 -0.000022186 62.0495 AuxInfo=1/0/N:5,2,3,4,1/E:(3,4)/rA:14NCCCCHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000138389 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H9N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 62.0495 0 1 AuxInfo=1/0/N:5,2,3,4,1/E:(3,4)/rA:14NCCCCHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9773.inp" -scrdir="/scratch/" chk=000138389-Freq.chk nprocshared=4 mem=7GB #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 000138389 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 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 (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| 0.000375 0.000110 0.003848 0.001070 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.730468e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 185.3985219448 68 156 68 20 20 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:5,2,3,4,1/E:(3,4)/rA:14NCCCCHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 2.149313 0.000000 1.508620 1.565157 0.000000 1.508622 1.565159 2.143393 0.000000 1.467467 3.468522 2.563107 2.563109 0.000000 3.077797 1.100266 2.283159 2.283160 4.221232 0.000000 2.726150 1.101172 2.233939 2.233940 4.175413 1.801949 0.000000 2.209679 2.301658 1.103807 3.080200 3.187929 3.021338 2.538448 0.000000 2.200114 2.233491 1.116005 2.728000 2.728276 2.503109 3.115179 1.811366 0.000000 2.200114 2.233493 2.728000 1.116005 2.728276 2.503110 3.115180 3.799277 2.890985 0.000000 2.209679 2.301659 3.080197 1.103806 3.187930 3.021338 2.538447 3.858011 3.799276 1.811367 0.000000 2.113646 4.116792 3.487933 2.887484 1.105363 4.909113 4.722784 4.109696 3.770845 3.009310 3.162145 0.000000 2.171857 3.707730 2.862710 2.862713 1.120780 4.201541 4.614215 3.652372 2.597374 2.597377 3.652375 1.801729 0.000000 2.113646 4.116794 2.887486 3.487935 1.105362 4.909116 4.722785 3.162147 3.009314 3.770847 4.109695 1.786007 1.801729 0.000000 C4H9N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:5,2,3,4,1/E:(3,4)/rA:14NCCCCHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s2;s3;s3;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;;; 10.1193107 4.3438136 3.4107868 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= 1176 NPrTT= 5803 LenC2= 1172 LenP2D= 4650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 5.79D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 68 68 68 68 68 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -212.125016533636 -212.157827671455 -0.032811137819 -212.225503413501 -0.067675742046 -212.225894244475 -0.000390830974 -212.227760424675 -0.001866180200 -212.227771957884 -0.000011533209 -212.227774743149 -0.000002785265 -212.227786466555 -0.000011723406 -212.227786492505 -0.000000025950 -212.227786492856 -0.000000000351 -212.227786495291 -0.000000002435 -212.227786495344 -0.000000000053 -212.227786495353 -0.000000000008 -212.227786495352 0.000000000001 -212.227786495 14 2.111307998236e+02 -8.636353417841e+02 2.548782335204e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3676795. IVT= 33382 IEndB= 33382 NGot= 939524096 MDV= 936737684 LenX= 936737684 LenY= 936732619 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= 2346 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3658667. 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.13D-15 2.22D-09 XBig12= 4.20D+01 2.73D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.13D-15 2.22D-09 XBig12= 1.88D+00 2.65D-01. 42 vectors produced by pass 2 Test12= 2.13D-15 2.22D-09 XBig12= 4.32D-03 1.38D-02. 42 vectors produced by pass 3 Test12= 2.13D-15 2.22D-09 XBig12= 6.02D-07 1.33D-04. 15 vectors produced by pass 4 Test12= 2.13D-15 2.22D-09 XBig12= 3.45D-11 1.21D-06. 2 vectors produced by pass 5 Test12= 2.13D-15 2.22D-09 XBig12= 1.30D-15 7.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 185 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.164 0.000 49.768 -0.260 0.000 41.601 75.264 0.000 76.320 0.419 0.000 67.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT147.100S 2017-07-12T15:29:48.000+02:00 -13.97934 -9.91331 -9.91331 -9.90408 -9.89345 -0.84565 -0.68319 -0.60135 -0.57293 -0.48560 -0.43011 -0.42631 -0.38910 -0.35889 -0.34227 -0.30830 -0.30585 -0.28275 -0.27713 -0.15665 0.05444 0.08458 0.09494 0.12034 0.13068 0.14985 0.15417 0.17071 0.17316 0.18579 0.18867 0.23108 0.23574 0.25265 0.25410 0.26413 0.30388 0.30724 0.31239 0.34618 0.37068 0.38134 0.39013 0.42162 0.47922 0.48154 0.63988 0.69132 0.74957 0.82563 0.87369 0.93957 0.94740 0.97321 1.05441 1.06155 1.08181 1.13012 1.13199 1.19523 1.20084 1.23638 1.53742 22.48627 22.56332 22.56487 22.64662 31.53083 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N C C C C H H H H H H H H H -0.067178 -0.462666 -0.376421 -0.376422 -0.634600 0.227406 0.228996 0.229486 0.182039 0.182039 0.229487 0.227395 0.183043 0.227395 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 N C C C C -0.067178 -0.006264 0.035104 0.035104 0.003234 0.00000 7.43724366e-02 1.77866112e-06 4.65645579e-01 5.41642154e+01 -8.06768113e-06 4.97678679e+01 -2.60274270e-01 6.53727617e-07 4.16006076e+01 -0.0008 -0.0007 -0.0004 5.1597 11.8058 17.6754 161.1137 221.4781 314.7968 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 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 161.1121 221.4762 314.7915 324.2417 629.8231 741.4008 843.3780 898.4225 935.2937 961.2658 977.4925 1078.6501 1091.4589 1135.4516 1151.7443 1175.4878 1209.7102 1210.8227 1251.1929 1280.0854 1308.6729 1423.5843 1460.2453 1464.7471 1473.0864 1474.5193 1495.3653 2846.0100 2896.2339 2909.6246 3016.3656 3037.5964 3039.8377 3052.8063 3072.5453 3122.3852 1.9196 1.0433 2.1585 2.2823 3.2601 1.4519 1.1838 2.4789 2.0747 2.7181 2.9146 1.3040 1.1142 1.7310 1.4512 1.3221 1.4705 5.1584 1.4059 1.3895 1.5022 1.1606 1.0739 1.0735 1.0510 1.0770 1.1165 1.0566 1.0673 1.0697 1.0723 1.0821 1.0931 1.0739 1.1009 1.1086 0.0294 0.0302 0.1260 0.1414 0.7619 0.4702 0.4961 1.1789 1.0693 1.4798 1.6408 0.8939 0.7820 1.3149 1.1342 1.0763 1.2679 4.4558 1.2967 1.3415 1.5157 1.3858 1.3491 1.3570 1.3437 1.3797 1.4710 5.0426 5.2746 5.3357 5.7484 5.8828 5.9512 5.8965 6.1233 6.3678 2.4801 1.1861 9.3046 0.4041 10.8963 2.1375 2.5369 6.4344 0.0017 21.0127 5.5030 1.1970 1.2809 5.4513 0.1066 2.3476 2.7700 26.0746 14.8130 1.5884 0.6884 0.7111 19.3029 6.7441 6.2232 0.1526 7.3707 118.9935 104.3824 125.8057 46.9487 26.1020 70.9216 52.3007 29.1953 41.6896 7 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.02 0.00 -0.08 -0.03 0.00 0.17 -0.01 -0.02 -0.12 -0.01 0.02 -0.12 0.05 0.00 0.13 -0.28 0.00 0.36 0.26 0.00 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