Gaussian 09 GINC-KIMIK2028 CBGUSER 000078498 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.0883 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19NNC3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s5;s6;s1;s7;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22463.inp" -scrdir="/scratch/" chk=000078498.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 000078498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 12 12 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 2 2 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 9 9 9 3 9 12 4 18 19 4 5 6 7 10 8 11 8 13 14 15 16 17 1.4128 1.4288 1.0126 1.4129 1.0117 1.0094 1.3948 1.3948 1.395 1.3949 1.0861 1.3949 1.0871 1.3948 1.0862 1.0861 1.0952 1.095 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 4 4 18 1 1 4 2 2 3 3 3 7 4 4 8 5 5 8 6 6 7 1 1 1 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 12 12 18 19 19 4 5 5 3 6 6 7 10 10 8 11 11 8 13 13 7 14 14 15 16 17 16 17 17 122.8141 117.4276 117.5185 119.4875 121.2093 119.1855 120.9262 119.0726 120.001 120.9482 119.0523 119.9995 120.0044 121.9394 118.0539 119.9942 120.7763 119.2294 119.9947 120.0293 119.9758 120.0061 119.9993 119.9946 111.5826 109.6382 111.5946 107.4645 109.2959 107.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 12 3 3 3 12 12 12 18 18 19 19 1 1 5 5 1 1 4 4 2 2 3 3 3 3 10 10 4 4 11 11 5 5 13 13 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 4 5 4 5 15 16 17 15 16 17 3 6 3 6 2 6 2 6 7 10 7 10 8 11 8 11 8 13 8 13 7 14 7 14 6 14 6 14 149.7621 -30.0818 -12.7938 167.3624 -50.8004 -169.7362 71.7991 111.7406 -7.1952 -125.6599 -179.6228 0.3146 -3.6 176.3375 0.0937 -179.8432 179.9361 -0.0008 179.8503 -0.7107 0.0049 179.444 -179.9367 0.049 0.0013 179.987 -0.0097 179.8641 -179.4702 0.4035 -0.006 -179.9742 -179.992 0.0398 0.0102 179.9784 -179.8636 0.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2706 LenP2D= 9959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 6.14D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00704 0.01391 0.01702 0.01968 0.01993 0.02131 0.02155 0.02158 0.02161 0.02179 0.02199 0.02572 0.03001 0.07271 0.07734 0.13744 0.14452 0.15908 0.15994 0.16000 0.16003 0.16009 0.16135 0.16409 0.16717 0.22025 0.22112 0.22859 0.24378 0.24569 0.29280 0.34203 0.34258 0.34586 0.35170 0.35263 0.35291 0.35661 0.38233 0.42252 0.42386 0.43326 0.44054 0.45264 0.45848 0.46243 0.46591 0.47866 0.51043 0.52136 RFO step: Lambda=-3.27727933D-07. 1 2 3 0.00218349 0.00000733 0.00000000 0.00001050 0.00000817 0.00000817 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.66843 2.76490 1.93614 2.68142 1.92680 1.93295 2.71594 2.67789 2.66943 2.67600 2.06900 2.67650 2.07461 2.66670 2.07041 2.06984 2.08929 2.08504 2.10419 2.11723 1.98998 2.03002 2.04419 2.03754 2.00830 2.04787 2.15724 2.07797 2.05510 2.14004 2.08764 2.10568 2.09131 2.08589 2.10764 2.08019 2.09512 2.09727 2.08680 2.09905 2.08880 2.09116 2.10307 1.92503 1.90710 1.98050 1.87935 1.87991 1.88897 -3.12835 0.02867 -0.56214 2.59488 -1.06649 -3.12917 1.04441 2.66285 0.60017 -1.50943 3.06620 -0.04476 -0.73351 2.43872 -0.00969 3.10223 3.11721 -0.05406 -3.12005 -0.00507 0.03722 -3.13099 3.13815 -0.02684 0.02774 -3.13725 0.00655 3.13606 -3.10850 0.02101 0.01625 3.13869 -3.10174 0.02069 -0.03359 3.12729 3.12017 -0.00213 0.00003 0.00011 0.00003 -0.00011 -0.00003 -0.00002 0.00012 -0.00008 -0.00003 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00012 0.00007 0.00001 0.00004 -0.00006 0.00005 0.00000 -0.00001 0.00002 -0.00005 0.00008 -0.00003 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00004 -0.00003 0.00001 0.00004 0.00002 0.00001 0.00003 0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00022 0.00034 0.00018 -0.00049 -0.00001 0.00005 0.00026 -0.00014 0.00005 -0.00005 0.00009 -0.00009 0.00004 -0.00002 -0.00001 0.00001 -0.00007 0.00002 -0.00003 -0.00023 -0.00030 -0.00060 0.00083 0.00015 0.00053 -0.00016 0.00017 -0.00001 -0.00003 0.00021 -0.00017 0.00014 -0.00033 0.00018 0.00008 -0.00019 0.00011 -0.00012 -0.00003 0.00015 0.00007 -0.00011 0.00004 -0.00034 -0.00008 -0.00003 0.00013 0.00004 0.00030 -0.00255 -0.00243 -0.00496 -0.00484 0.00329 0.00338 0.00307 0.00569 0.00578 0.00547 0.00280 0.00241 0.00525 0.00485 -0.00039 0.00001 -0.00050 -0.00011 -0.00038 -0.00052 -0.00026 -0.00039 0.00094 0.00049 0.00053 0.00009 0.00021 0.00022 0.00035 0.00037 -0.00058 -0.00022 -0.00013 0.00023 0.00020 -0.00016 0.00019 -0.00017 0.00017 0.00018 0.00001 -0.00024 -0.00006 -0.00005 0.00018 -0.00020 -0.00008 0.00008 0.00002 0.00005 0.00001 -0.00003 -0.00002 0.00000 -0.00005 -0.00008 0.00004 -0.00094 -0.00021 -0.00065 0.00044 -0.00019 0.00071 0.00002 -0.00013 0.00010 -0.00018 0.00022 -0.00004 -0.00005 -0.00003 0.00009 -0.00010 0.00017 -0.00006 -0.00007 0.00004 0.00003 0.00013 -0.00014 0.00000 -0.00038 -0.00022 0.00030 0.00020 0.00010 0.00001 0.00134 0.00190 -0.00206 -0.00150 -0.00242 -0.00230 -0.00236 0.00092 0.00104 0.00098 0.00095 0.00121 0.00265 0.00290 0.00047 0.00022 -0.00007 -0.00032 -0.00037 0.00005 0.00020 0.00061 -0.00028 0.00000 -0.00001 0.00026 0.00025 0.00001 -0.00017 -0.00040 0.00046 0.00006 0.00017 -0.00022 -0.00057 -0.00018 -0.00034 0.00006 0.00039 0.00052 0.00019 -0.00074 -0.00007 -0.00001 0.00043 -0.00034 -0.00004 0.00003 0.00011 -0.00004 0.00005 -0.00005 -0.00003 0.00001 -0.00012 -0.00006 0.00001 -0.00122 -0.00056 -0.00128 0.00126 -0.00004 0.00124 -0.00014 0.00003 0.00009 -0.00021 0.00042 -0.00021 0.00009 -0.00036 0.00027 -0.00003 -0.00002 0.00004 -0.00019 0.00001 0.00017 0.00021 -0.00025 0.00005 -0.00073 -0.00030 0.00027 0.00033 0.00014 0.00031 -0.00121 -0.00053 -0.00703 -0.00635 0.00088 0.00108 0.00072 0.00660 0.00680 0.00644 0.00375 0.00362 0.00790 0.00776 0.00008 0.00023 -0.00057 -0.00042 -0.00075 -0.00047 -0.00006 0.00022 0.00066 0.00049 0.00052 0.00035 0.00046 0.00024 0.00019 -0.00003 -0.00013 -0.00016 0.00005 0.00001 -0.00037 -0.00033 -0.00015 -0.00011 2.66882 2.76542 1.93632 2.68069 1.92673 1.93294 2.71638 2.67755 2.66939 2.67603 2.06911 2.67647 2.07465 2.66665 2.07039 2.06985 2.08918 2.08498 2.10420 2.11601 1.98942 2.02874 2.04546 2.03750 2.00954 2.04773 2.15727 2.07807 2.05489 2.14046 2.08743 2.10577 2.09095 2.08617 2.10761 2.08017 2.09516 2.09709 2.08681 2.09923 2.08901 2.09090 2.10311 1.92430 1.90680 1.98078 1.87968 1.88005 1.88928 -3.12956 0.02814 -0.56917 2.58853 -1.06561 -3.12808 1.04513 2.66945 0.60698 -1.50299 3.06995 -0.04115 -0.72561 2.44648 -0.00961 3.10245 3.11664 -0.05449 -3.12080 -0.00554 0.03716 -3.13077 3.13881 -0.02635 0.02826 -3.13690 0.00701 3.13630 -3.10832 0.02097 0.01612 3.13853 -3.10170 0.02071 -0.03396 3.12696 3.12003 -0.00224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000036 0.009488 0.002184 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.271113e-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 1 1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 9 9 9 3 9 12 4 18 19 4 5 6 7 10 8 11 8 13 14 15 16 17 1.4121 1.4631 1.0246 1.4189 1.0196 1.0229 1.4372 1.4171 1.4126 1.4161 1.0949 1.4163 1.0978 1.4112 1.0956 1.0953 1.1056 1.1034 1.1135 -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 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 3 3 9 4 4 18 1 1 4 2 2 3 3 3 7 4 4 8 5 5 8 6 6 7 1 1 1 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 12 12 18 19 19 4 5 5 3 6 6 7 10 10 8 11 11 8 13 13 7 14 14 15 16 17 16 17 17 121.3082 114.0175 116.3116 117.1236 116.7423 115.0669 117.3345 123.6007 119.0591 117.7487 122.6155 119.6127 120.6464 119.8233 119.5129 120.7586 119.1863 120.0415 120.1648 119.5646 120.2669 119.6795 119.8145 120.4968 110.296 109.2686 113.4744 107.6789 107.7109 108.2299 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 12 12 3 3 3 12 12 12 18 18 19 19 1 1 5 5 1 1 4 4 2 2 3 3 3 3 10 10 4 4 11 11 5 5 13 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 4 5 4 5 15 16 17 15 16 17 3 6 3 6 2 6 2 6 7 10 7 10 8 11 8 11 8 13 8 13 7 14 7 14 6 14 6 -179.241 1.6426 -32.208 148.6757 -61.1055 -179.2882 59.8404 152.5701 34.3874 -86.484 175.6803 -2.5646 -42.0267 139.7284 -0.5551 177.7445 178.6029 -3.0975 -178.7656 -0.2906 2.1325 -179.3925 179.8028 -1.538 1.5895 -179.7514 0.3756 179.6833 -178.1042 1.2035 0.9309 179.8334 -177.7168 1.1857 -1.9244 179.1808 178.7728 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 112.0883 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-0.01231 -0.06745 -0.08604 -0.01641 -0.00755 -0.16920 -0.00233 0.06557 0.08689 -0.12673 0.10291 0.08816 0.02063 -0.07959 -0.01869 -0.16426 -0.03063 0.02916 0.24613 -0.07993 -0.17085 -0.16643 0.10389 0.74241 0.16689 -0.25785 -0.23631 -0.14201 0.20991 -0.64619 -0.11163 0.32013 -0.63099 -0.08100 0.03328 0.53463 -0.03316 -0.36383 0.00566 0.00095 -0.00262 0.00958 0.00467 0.00267 0.00178 -0.00961 0.00702 -0.00051 0.00062 -0.00016 0.00085 -0.00028 0.00007 0.00047 0.00010 0.00010 0.01273 0.00501 -0.01210 0.00402 0.02039 -0.02477 0.00877 0.03076 0.10091 0.05956 0.09341 -0.01088 0.02028 -0.03268 -0.05931 0.09505 0.02986 -0.00659 -0.06414 0.02460 0.00034 -0.02960 -0.02051 -0.04907 -0.02112 0.02567 0.94159 -0.34385 -0.00014 0.31638 0.81093 0.64124 -0.63202 -0.98630 -0.43062 0.10331 -0.37604 -0.25395 -1.08681 0.32986 0.13914 0.88161 -0.04991 0.00827 0.46538 0.82328 0.16458 -0.13483 0.15194 -0.06302 -0.04149 0.23565 0.00999 -0.27284 -0.04012 -0.02779 -0.01934 0.07371 0.17568 -0.71230 -0.19445 -0.06656 -0.37824 -0.17918 0.14345 0.30271 -0.07262 -0.21489 0.20667 0.05973 -0.07085 1.15762 -1.73884 1.02094 -0.22304 0.84214 -1.20318 -1.64914 -0.31402 -0.05446 0.85768 0.49447 0.71023 0.28937 -0.58926 -0.25802 0.18490 0.02326 0.07971 -0.70327 -0.17310 0.38069 -0.02292 0.00920 0.00787 0.01105 0.01328 0.02231 0.01093 -0.01949 0.03887 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 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 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 1.15901 0.83135 0.80646 0.71783 0.93932 0.98269 1.22021 0.11645 0.17721 0.48140 1.15901 0.83145 0.80638 0.75675 0.97039 0.94645 1.24134 0.19865 0.21096 0.59521 1.17429 0.81405 0.76207 0.27321 0.82448 0.94950 0.84167 -0.07665 -0.08212 0.19826 1.17432 0.81402 0.76381 0.28985 0.94712 0.82727 0.82726 -0.08655 -0.06398 0.18953 1.17429 0.81412 0.74893 0.50325 0.93485 0.91850 0.80222 0.08192 0.08645 0.27193 1.17428 0.81415 0.74633 0.51051 0.90623 0.93479 0.81590 0.05798 0.16043 0.27215 1.17434 0.81416 0.74971 0.51051 0.91525 0.93476 0.78599 0.00214 0.13301 0.25886 1.17435 0.81418 0.75225 0.49818 0.93682 0.91383 0.78282 0.14818 -0.03156 0.25391 1.17420 0.81443 0.73492 0.68120 0.87447 0.89903 0.93885 0.15537 0.16509 0.20974 0.52042 0.25131 0.52018 0.26491 0.50848 0.22356 0.52149 0.25718 0.52139 0.25721 0.51627 0.25314 0.51655 0.26895 0.51878 0.25585 0.49698 0.19882 0.50386 0.21654 2.1332 -2.1446 -0.4172 3.0535 -45.2597 -43.5779 -60.1351 -0.4889 -0.0287 0.1651 4.3978 6.0797 -10.4775 -0.4889 -0.0287 0.1651 0.2745 -21.8511 0.8219 -3.0309 -7.8874 -2.0768 -0.6608 0.8907 0.7842 -1.8072 -879.0507 -473.1552 -79.7856 -22.2700 5.1136 -6.3618 9.0084 -0.6334 -0.6725 -226.0904 -191.3098 -125.5854 -1.9288 6.8053 0.3289 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:9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19NNC3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s5;s6;s1;s7;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.746299 0.000000 1.412071 2.444997 0.000000 2.433786 1.418948 1.437216 0.000000 2.493347 3.739532 1.417077 2.460110 0.000000 3.729478 2.483868 2.463216 1.412602 2.824329 0.000000 3.776383 4.255912 2.461537 2.837607 1.416079 2.444725 0.000000 4.258113 3.773510 2.847520 2.459250 2.450490 1.416344 1.411156 0.000000 1.463120 4.207066 2.506361 3.795585 2.957608 4.967599 4.372861 5.206357 0.000000 2.752348 4.621185 2.179464 3.455547 1.094869 3.919085 2.175214 3.437989 2.629420 0.000000 4.602719 2.723233 3.455533 2.170986 3.921998 1.097834 3.440247 2.183605 5.929226 5.016807 0.000000 1.024559 2.406290 2.054595 2.584413 3.314426 3.962770 4.479620 4.736620 2.125878 3.673751 4.673275 0.000000 4.664774 5.351313 3.448929 3.933156 2.176389 3.440704 1.095616 2.179514 5.020676 2.496096 4.349840 5.434123 0.000000 5.353083 4.659166 3.942784 3.447361 3.446045 2.179075 2.181715 1.095312 6.280590 4.345438 2.510609 5.808466 2.519241 0.000000 2.117853 4.730097 2.824930 4.163523 2.939044 5.207193 4.301341 5.271857 1.105607 2.415586 6.208702 2.983764 4.815779 6.306267 0.000000 2.103228 4.645284 3.407637 4.535827 4.038816 5.819281 5.450271 6.205359 1.103355 3.724419 6.705560 2.356719 6.122588 7.292291 1.783442 0.000000 2.162984 4.777911 2.869220 4.207270 2.984673 5.231696 4.328712 5.286536 1.113489 2.460784 6.235147 2.710158 4.839813 6.312602 1.791995 1.796086 0.000000 3.763976 1.019617 3.355730 2.090990 4.543889 2.660626 4.826734 4.067882 5.224348 5.499690 2.468084 3.364422 5.909691 4.781300 5.740489 5.638040 5.765703 0.000000 2.546377 1.022871 2.687065 2.089468 4.055748 3.298713 4.787184 4.493926 3.922865 4.794038 3.601205 2.165990 5.862018 5.430403 4.393887 4.182919 4.684242 1.723259 0.000000 2.4768786 1.4740863 0.9320618 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2706 LenP2D= 9927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 6.75D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -381.526333748142 -381.588767585774 -0.062433837632 -381.704526525953 -0.115758940178 -381.708338478757 -0.003811952805 -381.718657447962 -0.010318969205 -381.718976422478 -0.000318974515 -381.718981981695 -0.000005559217 -381.718983635704 -0.000001654009 -381.718979030644 0.000004605060 -381.718978954627 0.000000076017 -381.718979161009 -0.000000206382 -381.718979183348 -0.000000022338 -381.718979187190 -0.000000003842 -381.718979187226 -0.000000000036 -381.718979187228 -0.000000000003 -381.718979187227 0.000000000001 -381.718979187 16 3.802285516988e+02 -1.749272292217e+03 5.567498891534e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19658052. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.39248419e-01 -8.43766945e-01 -1.64138402e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.014949054 -0.021202796 0.004262815 0.000277335 0.007335854 0.001979269 0.035226145 0.012521134 0.004398433 -0.004748459 -0.037106170 -0.001051596 -0.004434822 0.012594421 -0.001463452 -0.010517545 0.000343872 0.000299470 -0.005541984 0.011588363 -0.000878439 -0.012667854 0.002922413 -0.000542410 0.010302843 0.005070388 -0.000224936 0.006641258 0.001591390 0.000633586 -0.002525883 -0.006613432 -0.000805227 0.002897787 -0.001749072 0.002059271 -0.001768175 0.006167109 0.000054009 -0.006470849 0.000716563 -0.000524938 -0.001184133 0.006043935 -0.008757669 0.005645162 -0.002197210 0.000657500 0.002157500 0.009414716 0.002447632 -0.000177640 -0.002620602 0.000007590 0.001838368 -0.004820876 -0.002550911 0.037106170 0.009189221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -381.731215330979 -381.731304341298 -0.000089010318 -381.731297958015 0.000006383282 -381.731305756843 -0.000007798828 -381.731311181200 -0.000005424357 -381.731311030055 0.000000151145 -381.731311272376 -0.000000242321 -381.731311277859 -0.000000005483 -381.731311283933 -0.000000006075 -381.731311284003 -0.000000000070 -381.731311284015 -0.000000000011 -381.731311284010 0.000000000005 -381.731311284 12 3.797280711803e+02 -1.738958958088e+03 5.518939777649e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19657232. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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-0.05737 -0.18993 0.59037 -0.08953 0.02711 -0.21257 0.17954 -0.15019 -0.36301 0.10036 -0.13399 0.12443 0.07502 -0.17899 -0.19479 -0.21579 0.42665 0.40894 -0.18074 -0.04739 0.13341 0.25331 -0.60227 -0.62512 0.21351 -0.00834 0.42168 0.59677 -0.71309 -0.20356 -1.32882 1.09024 -0.00784 0.85148 0.64908 1.23975 0.04620 -0.39401 0.06938 0.02217 0.15028 -0.35498 0.21516 0.38907 -0.00579 0.00629 0.36072 -0.59907 -0.66815 -0.33717 -0.04652 0.00691 0.01657 0.00073 -0.00381 0.02263 -0.00561 0.00872 0.01212 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 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 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 1.15913 0.83120 0.81556 0.74273 0.93199 0.99262 1.18078 0.10994 0.20011 0.45413 1.15914 0.83128 0.81857 0.77708 1.02477 0.93917 1.16008 0.28402 0.19928 0.50151 1.17436 0.81407 0.76210 0.32955 0.82279 0.93547 0.82206 -0.06771 -0.07718 0.21076 1.17437 0.81407 0.76036 0.34196 0.93099 0.82033 0.82298 -0.06894 -0.05023 0.20785 1.17433 0.81416 0.74718 0.51685 0.92466 0.90357 0.80348 0.05905 0.09748 0.28858 1.17434 0.81416 0.74700 0.51992 0.89774 0.92482 0.80442 0.06091 0.13571 0.27846 1.17439 0.81418 0.75014 0.52737 0.90505 0.92859 0.77680 0.00359 0.12198 0.25816 1.17439 0.81421 0.75146 0.51314 0.92986 0.90120 0.78073 0.14001 -0.02338 0.25870 1.17425 0.81444 0.73186 0.69882 0.86225 0.87333 0.94921 0.16191 0.15977 0.22130 0.51748 0.25264 0.51575 0.27487 0.49622 0.21036 0.51690 0.26704 0.51671 0.26559 0.51156 0.25336 0.51276 0.26660 0.51022 0.27311 0.49798 0.20909 0.49508 0.20904 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C H H H H H H H H H H -0.418194 -0.694892 0.273729 0.246263 -0.329339 -0.357483 -0.260240 -0.240341 -0.647137 0.229872 0.209376 0.293426 0.216065 0.217696 0.235074 0.220641 0.216675 0.292929 0.295881 0.00000 7.09834201e-01 -6.41005781e-01 -6.48826892e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8042 -1.6293 -0.1649 2.4366 -45.8788 -44.2390 -59.4969 1.4914 0.0079 0.7992 3.9928 5.6325 -9.6253 1.4914 0.0079 0.7992 -0.7139 -18.8715 7.9205 -6.8315 -1.8635 5.7735 0.6603 0.1497 -3.4167 0.8655 -904.2786 -490.1128 -76.7038 -12.2910 13.3972 1.7498 21.6394 10.9923 12.6966 -241.0477 -194.5919 -122.0141 -2.1498 -4.1078 1.5734 0 -381.7313113 5.157E-9 7.086E-5 2.9685444,4.1876607,-7.1562051,1.1088197,0.0059034,0.5942161 C01 [X(C7H10N2)] 0.7098342 -0.6410058 -0.0648827 @ -0.000063077 -0.000204625 -0.000179020 -0.000109217 0.000002344 -0.000072628 0.000040943 0.000245649 0.000057355 -0.000081395 -0.000221116 -0.000013167 0.000024183 -0.000078071 0.000024879 0.000032264 0.000006489 0.000018428 -0.000050180 0.000014668 -0.000017482 0.000045250 0.000050143 0.000012099 0.000105290 0.000139872 0.000053422 0.000042905 -0.000003894 -0.000012617 -0.000014921 0.000007913 0.000001788 0.000032680 -0.000006256 0.000045893 0.000014078 0.000006468 0.000004568 -0.000005597 0.000002427 0.000000911 -0.000022322 -0.000027135 -0.000012639 -0.000026693 -0.000032348 0.000035691 -0.000003067 -0.000005339 -0.000008223 0.000010134 0.000028302 0.000012114 0.000028741 0.000074510 0.000048627 112.0883 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19NNC3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s5;s6;s1;s7;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000078498 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.0883 0 1 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19NNC3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s5;s6;s1;s7;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10391.inp" -scrdir="/scratch/" chk=000078498-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 000078498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 12 12 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 2 2 0 0 0 0 0 0 0 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 (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| 0.000233 0.000069 0.017007 0.004389 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.170618e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 425.6056075508 110 256 110 33 33 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 19 19 19 1.00e+00 60 F 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:9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19NNC3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s5;s6;s1;s7;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.746299 0.000000 1.412071 2.444996 0.000000 2.433787 1.418947 1.437216 0.000000 2.493347 3.739532 1.417078 2.460110 0.000000 3.729478 2.483868 2.463215 1.412601 2.824329 0.000000 3.776382 4.255911 2.461537 2.837607 1.416079 2.444725 0.000000 4.258113 3.773510 2.847520 2.459250 2.450490 1.416344 1.411157 0.000000 1.463120 4.207066 2.506362 3.795585 2.957608 4.967599 4.372861 5.206357 0.000000 2.752349 4.621185 2.179465 3.455548 1.094869 3.919085 2.175213 3.437988 2.629421 0.000000 4.602719 2.723233 3.455533 2.170986 3.921999 1.097835 3.440248 2.183606 5.929226 5.016808 0.000000 1.024558 2.406290 2.054595 2.584413 3.314425 3.962770 4.479620 4.736620 2.125878 3.673752 4.673275 0.000000 4.664774 5.351312 3.448929 3.933156 2.176389 3.440704 1.095616 2.179514 5.020676 2.496095 4.349841 5.434122 0.000000 5.353083 4.659166 3.942784 3.447361 3.446046 2.179075 2.181716 1.095312 6.280590 4.345438 2.510609 5.808466 2.519241 0.000000 2.117853 4.730096 2.824930 4.163523 2.939043 5.207193 4.301341 5.271857 1.105607 2.415587 6.208703 2.983763 4.815779 6.306268 0.000000 2.103228 4.645285 3.407638 4.535827 4.038815 5.819281 5.450271 6.205359 1.103355 3.724419 6.705560 2.356719 6.122587 7.292291 1.783442 0.000000 2.162985 4.777911 2.869220 4.207270 2.984673 5.231695 4.328712 5.286536 1.113489 2.460785 6.235147 2.710158 4.839813 6.312603 1.791996 1.796085 0.000000 3.763975 1.019617 3.355730 2.090990 4.543889 2.660626 4.826734 4.067882 5.224348 5.499690 2.468084 3.364421 5.909690 4.781300 5.740489 5.638039 5.765703 0.000000 2.546377 1.022871 2.687065 2.089468 4.055749 3.298713 4.787184 4.493927 3.922865 4.794038 3.601205 2.165990 5.862018 5.430404 4.393887 4.182920 4.684243 1.723258 0.000000 C7H10N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19NNC3C3C3C3C3C3CHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s5;s6;s1;s7;s8;s9;s9;s9;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; 2.4768787 1.4740865 0.9320619 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= 2775 NPrTT= 14080 LenC2= 2706 LenP2D= 9927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 6.75D-04 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -381.556464475931 -381.609360704891 -0.052896228960 -381.713400434782 -0.104039729892 -381.717820160071 -0.004419725289 -381.730925148438 -0.013104988367 -381.731324238841 -0.000399090402 -381.731331318988 -0.000007080148 -381.731333551324 -0.000002232336 -381.731344207667 -0.000010656343 -381.731344036511 0.000000171155 -381.731344312327 -0.000000275815 -381.731344325596 -0.000000013269 -381.731344327506 -0.000000001910 -381.731344327515 -0.000000000009 -381.731344327527 -0.000000000011 -381.731344327525 0.000000000001 -381.731344328 16 3.797278668022e+02 -1.738958605231e+03 5.518937865505e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19657416. IVT= 56392 IEndB= 56392 NGot= 402653184 MDV= 383958228 LenX= 383958228 LenY= 383945687 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19654426. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.23D-15 1.67D-09 XBig12= 2.63D+02 8.73D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.23D-15 1.67D-09 XBig12= 5.49D+01 1.53D+00. 57 vectors produced by pass 2 Test12= 4.23D-15 1.67D-09 XBig12= 2.52D-01 9.36D-02. 57 vectors produced by pass 3 Test12= 4.23D-15 1.67D-09 XBig12= 4.54D-05 1.02D-03. 32 vectors produced by pass 4 Test12= 4.23D-15 1.67D-09 XBig12= 6.11D-09 9.15D-06. 3 vectors produced by pass 5 Test12= 4.23D-15 1.67D-09 XBig12= 2.46D-13 4.74D-08. 2 vectors produced by pass 6 Test12= 4.23D-15 1.67D-09 XBig12= 1.49D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 265 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.153 5.077 105.411 0.866 -0.826 44.586 228.620 20.402 214.775 3.488 -3.089 65.578 (Enter /mnt/data/applications/G09/g09/l716.exe) PT427.100S 2017-06-13T10:07:12.000+02:00 -14.00220 -13.99736 -9.92976 -9.92733 -9.92199 -9.88625 -9.88400 -9.88185 -9.88143 -0.85254 -0.81435 -0.73922 -0.65986 -0.64773 -0.60781 -0.53740 -0.52452 -0.47858 -0.45764 -0.43090 -0.42086 -0.38586 -0.38289 -0.37044 -0.36132 -0.33993 -0.32448 -0.30274 -0.29134 -0.25162 -0.24265 -0.18249 -0.14701 -0.01045 -0.00145 0.05280 0.08866 0.10070 0.11513 0.12115 0.13198 0.14091 0.15147 0.16198 0.16317 0.17920 0.19103 0.21223 0.23216 0.23245 0.25230 0.27059 0.27972 0.29242 0.29808 0.32104 0.33773 0.35109 0.36763 0.37593 0.38384 0.40377 0.40845 0.41941 0.42367 0.42870 0.43720 0.45016 0.45751 0.50619 0.50887 0.52464 0.55335 0.56037 0.60526 0.63699 0.65329 0.66422 0.68684 0.69833 0.71910 0.76130 0.85896 0.88562 0.91913 0.93924 0.96297 0.98450 1.00341 1.02908 1.06512 1.06834 1.11046 1.12472 1.15997 1.17426 1.25157 1.32175 1.44893 1.48848 1.54376 22.29150 22.54868 22.57114 22.60546 22.67600 22.68925 22.79287 31.49973 31.54676 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C H H H H H H H H H H -0.418189 -0.694860 0.273737 0.246166 -0.329381 -0.357440 -0.260238 -0.240315 -0.647159 0.229882 0.209377 0.293432 0.216077 0.217700 0.235081 0.220641 0.216680 0.292928 0.295881 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 -0.124757 -0.106051 0.273737 0.246166 -0.099498 -0.148063 -0.044161 -0.022615 0.025243 0.00000 6.88112220e-01 6.63337346e-01 7.36377491e-02 1.20152671e+02 5.07650316e+00 1.05410606e+02 8.65697053e-01 -8.25738266e-01 4.45864332e+01 -4.9605 -0.0005 -0.0005 -0.0004 14.0058 16.1178 104.6902 176.4636 203.8715 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 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 104.6836 176.4613 203.8703 228.2422 292.3280 304.7641 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