Gaussian 09 GINC-KIMIK2077 CBGUSER 000074859 EM64L-G09RevD.01 6-Jun-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 88.0669 0 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(2,3)(6,7)/CRV:2.3,3.3,4.3,5.3,6.2,7.2/rA:13N2N2C3CC3C3C3HHHHHH/rB:;;s3;s1s3;s2s3;s1s2;s4;s4;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32736.inp" -scrdir="/scratch/" chk=000074859.chk nprocshared=4 mem=3GB #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 000074859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 3 3 4 4 4 5 6 7 5 7 6 7 4 5 6 8 9 10 11 12 13 1.3492 1.3466 1.3491 1.3466 1.4832 1.3798 1.38 1.0952 1.0952 1.0944 1.0855 1.0854 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 5 3 3 3 8 8 9 1 1 3 2 2 3 1 1 2 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 5 6 6 8 9 10 9 10 10 3 11 11 3 12 12 2 13 13 114.9536 114.9535 122.1901 122.1737 115.6363 111.0916 111.1075 110.1951 107.0849 108.6361 108.6211 123.7538 114.7788 121.4674 123.753 114.7857 121.4612 126.9498 116.5251 116.5251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 7 7 6 6 5 5 5 6 6 6 4 4 6 6 4 4 5 5 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 7 7 6 6 7 7 4 4 4 4 4 4 5 5 5 5 6 6 6 6 3 11 2 13 3 12 1 13 8 9 10 8 9 10 1 11 1 11 2 12 2 12 0.0052 -179.9047 0.0116 -179.9978 -0.0052 179.9105 -0.0116 179.9978 -149.3871 -30.2818 90.1613 30.6081 149.7134 -89.8435 179.9759 -0.1199 -0.0196 179.8846 -179.9759 0.1137 0.0196 -179.8907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 65 100 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1465 LenP2D= 5775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.19D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00988 0.01754 0.02258 0.02357 0.02360 0.02369 0.02386 0.02416 0.07089 0.07350 0.15424 0.16000 0.16000 0.16000 0.16012 0.16185 0.23127 0.23165 0.24998 0.27147 0.34153 0.34220 0.34302 0.34427 0.35342 0.35397 0.35917 0.46260 0.47739 0.52263 0.53214 0.55659 0.59231 RFO step: Lambda=-9.41117260D-06 EMin= 9.88178520D-03 1 2 3 0.00313414 0.00000525 0.00000000 0.00000432 0.00000134 0.00000134 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.58405 2.58098 2.58396 2.58105 2.85920 2.68272 2.68283 2.08674 2.08673 2.09089 2.07349 2.07349 2.06697 2.02454 2.02454 2.13498 2.13486 2.01330 1.94396 1.94396 1.93787 1.88480 1.87504 1.87508 2.14907 2.02278 2.11133 2.14907 2.02281 2.11130 2.20581 2.03870 2.03868 -0.00212 3.13723 -0.00396 3.13895 0.00213 -3.13721 0.00396 -3.13895 -2.62597 -0.52059 1.56833 0.52630 2.63169 -1.56257 -3.12429 0.01966 0.00731 -3.13192 3.12428 -0.01967 -0.00732 3.13191 0.00031 0.00009 0.00032 0.00009 -0.00014 -0.00033 -0.00035 -0.00015 -0.00015 0.00007 -0.00002 -0.00002 0.00011 0.00021 0.00021 0.00010 0.00011 -0.00021 -0.00002 -0.00003 -0.00005 0.00017 -0.00003 -0.00003 0.00018 0.00020 -0.00038 0.00018 0.00020 -0.00037 -0.00056 0.00028 0.00028 0.00001 0.00001 -0.00012 0.00004 -0.00001 -0.00001 0.00012 -0.00004 -0.00010 0.00009 -0.00001 -0.00009 0.00010 0.00001 0.00010 0.00009 0.00009 0.00008 -0.00010 -0.00009 -0.00009 -0.00008 0.00029 0.00000 0.00029 0.00000 0.00021 -0.00007 -0.00006 -0.00006 -0.00006 -0.00012 0.00006 0.00006 0.00013 0.00053 0.00053 0.00004 0.00003 -0.00007 0.00016 0.00017 0.00019 -0.00051 -0.00002 -0.00002 -0.00010 0.00003 0.00008 -0.00010 0.00003 0.00007 -0.00079 0.00039 0.00039 0.00004 0.00019 0.00011 0.00036 -0.00003 -0.00019 -0.00011 -0.00036 0.00027 -0.00016 0.00005 0.00016 -0.00027 -0.00006 -0.00026 -0.00042 -0.00016 -0.00032 0.00026 0.00042 0.00016 0.00032 -0.00003 0.00020 0.00000 0.00019 -0.00079 -0.00059 -0.00063 -0.00029 -0.00030 0.00041 -0.00016 -0.00016 0.00005 -0.00003 -0.00004 0.00043 0.00049 -0.00093 -0.00024 -0.00026 -0.00111 0.00279 -0.00057 -0.00055 0.00082 0.00133 -0.00215 0.00082 0.00130 -0.00213 -0.00069 0.00034 0.00034 0.00015 0.00010 -0.00476 0.00097 -0.00016 -0.00011 0.00476 -0.00097 -0.00207 0.00115 -0.00046 -0.00112 0.00210 0.00049 0.00461 0.00466 0.00373 0.00378 -0.00461 -0.00465 -0.00373 -0.00377 0.00026 0.00020 0.00029 0.00019 -0.00058 -0.00066 -0.00069 -0.00035 -0.00036 0.00029 -0.00010 -0.00010 0.00018 0.00050 0.00049 0.00047 0.00052 -0.00100 -0.00007 -0.00009 -0.00092 0.00228 -0.00059 -0.00057 0.00072 0.00135 -0.00207 0.00072 0.00134 -0.00205 -0.00148 0.00073 0.00073 0.00019 0.00029 -0.00465 0.00133 -0.00019 -0.00030 0.00465 -0.00133 -0.00181 0.00099 -0.00040 -0.00097 0.00183 0.00044 0.00434 0.00424 0.00357 0.00346 -0.00434 -0.00423 -0.00357 -0.00345 2.58431 2.58118 2.58425 2.58124 2.85863 2.68206 2.68213 2.08639 2.08637 2.09119 2.07338 2.07339 2.06716 2.02504 2.02504 2.13545 2.13539 2.01230 1.94389 1.94387 1.93696 1.88708 1.87445 1.87451 2.14979 2.02413 2.10926 2.14979 2.02414 2.10925 2.20433 2.03943 2.03940 -0.00193 3.13751 -0.00861 3.14027 0.00194 -3.13751 0.00861 -3.14028 -2.62778 -0.51960 1.56793 0.52534 2.63352 -1.56214 -3.11994 0.02390 0.01088 -3.12846 3.11994 -0.02390 -0.01088 3.12846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000564 0.000178 0.009977 0.003134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.026859e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 3 3 4 4 4 5 6 7 5 7 6 7 4 5 6 8 9 10 11 12 13 1.3674 1.3658 1.3674 1.3658 1.513 1.4196 1.4197 1.1043 1.1042 1.1065 1.0972 1.0972 1.0938 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 5 6 4 4 5 3 3 3 8 8 9 1 1 3 2 2 3 1 1 2 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 5 6 6 8 9 10 9 10 10 3 11 11 3 12 12 2 13 13 115.9976 115.9977 122.3252 122.3186 115.3537 111.3809 111.3807 111.032 107.991 107.4319 107.4339 123.1328 115.8967 120.9704 123.1328 115.8984 120.9687 126.3837 116.8088 116.8075 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 7 7 5 5 7 7 6 6 5 5 5 6 6 6 4 4 6 6 4 4 5 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 7 7 6 6 7 7 4 4 4 4 4 4 5 5 5 5 6 6 6 3 11 2 13 3 12 1 13 8 9 10 8 9 10 1 11 1 11 2 12 2 -0.1216 179.7498 -0.2271 179.8484 0.1219 -179.749 0.2269 -179.8486 -150.4572 -29.8274 89.8589 30.155 150.7848 -89.5289 -179.0084 1.1265 0.4191 -179.446 179.0083 -1.1271 -0.4193 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(2,3)(6,7)/CRV:2.3,3.3,4.3,5.3,6.2,7.2/rA:13N2N2C3CC3C3C3HHHHHH/rB:;;s3;s1s3;s2s3;s1s2;s4;s4;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 2.409800 0.000000 2.406851 2.406951 0.000000 3.764849 3.764785 1.483200 0.000000 1.349207 2.729317 1.379795 2.506829 0.000000 2.729268 1.349107 1.380018 2.506824 2.335800 0.000000 1.346650 1.346650 2.685000 4.168200 2.273077 2.272992 0.000000 4.505919 4.007991 2.137406 1.095214 3.359469 2.679070 4.675176 0.000000 4.007623 4.506930 2.137557 1.095154 2.678205 3.360673 4.675570 1.761707 0.000000 4.251445 4.249745 2.125603 1.094359 3.027317 3.025087 4.660759 1.778518 1.778303 0.000000 2.055789 3.813542 2.155413 2.756327 1.085486 3.343412 3.239801 3.732623 2.528144 3.180487 0.000000 3.813454 2.055743 2.155512 2.756094 3.343298 1.085441 3.239735 2.529946 3.734126 3.176412 4.281100 0.000000 2.071068 2.071068 3.768100 5.251300 3.250276 3.250183 1.083100 5.736949 5.737365 5.722252 4.115507 4.115455 0.000000 5.8903528 2.6632470 1.8556155 -9.93717 -9.91027 -0.92935 -0.83118 -0.76439 -0.66164 -0.61103 -0.58290 -0.48795 -0.48521 -0.41421 -0.40341 -0.38148 -0.37592 -0.36665 -0.36155 -0.29473 -0.26146 -0.24871 -0.20313 -0.08144 -0.06436 0.06572 0.08650 0.10403 0.13301 0.14386 0.14516 0.15904 0.16722 0.18452 0.20973 0.21473 0.22678 0.26037 0.26764 0.27263 0.29253 0.30843 0.32667 0.33718 0.34855 0.38163 0.38998 0.41810 0.42771 0.44928 0.47127 0.55537 0.55758 0.58980 0.61510 0.63656 0.64523 0.65773 0.70886 0.76429 0.82112 0.86787 0.89210 0.93031 0.95478 1.04815 1.06175 1.12747 1.18162 1.23316 1.25630 1.36772 1.43758 22.33273 22.46149 22.56997 22.60505 22.69185 31.48812 31.49272 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 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 -14.01289 -14.01289 -9.96270 -9.95102 -9.95100 -9.93717 -9.91027 -0.92935 -0.83118 -0.76439 -0.66164 -0.61103 -0.58290 -0.48795 -0.48521 -0.41421 -0.40341 -0.38148 -0.37592 -0.36665 -0.36155 -0.29473 -0.26146 -0.24871 -0.20313 -0.08144 -0.06436 0.06572 0.08650 0.10403 0.13301 0.14386 0.14516 0.15904 0.16722 0.18452 0.20973 0.21473 0.22678 0.26037 0.26764 0.27263 0.29253 0.30843 0.32667 0.33718 0.34855 0.38163 0.38998 0.41810 0.42771 0.44928 0.47127 0.55537 0.55758 0.58980 0.61510 0.63656 0.64523 0.65773 0.70886 0.76429 0.82112 0.86787 0.89210 0.93031 0.95478 1.04815 1.06175 1.12747 1.18162 1.23316 1.25630 1.36772 1.43758 22.33273 22.46149 22.56997 22.60505 22.69185 31.48812 31.49272 0.06190 0.58974 -0.00004 0.00001 -0.00003 0.00000 0.00000 -0.07188 -0.08555 0.02595 -0.00236 -0.03584 0.03027 0.00080 0.00220 0.00197 -0.02112 -0.00259 0.00261 -0.02041 -0.00979 -0.00022 0.00091 -0.04988 -0.03164 -0.00016 0.00036 0.00227 0.01723 -0.00416 -0.02617 -0.00612 0.03528 -0.00530 -0.00102 0.04768 -0.01684 -0.03399 -0.02349 -0.00322 -0.00896 -0.00344 0.00182 -0.00126 -0.00202 0.00775 -0.00381 0.00532 0.00239 -0.02620 0.00661 0.00774 0.03314 -0.01340 -0.00416 0.02963 0.02183 -0.03309 0.00376 0.00134 -0.00364 -0.01186 -0.00541 0.00995 -0.00208 0.00008 0.00929 -0.02356 -0.00827 -0.02064 -0.04518 -0.00828 -0.03849 0.09612 0.08938 -0.00729 -0.00863 0.00621 0.00476 0.00576 -1.25086 -1.24007 0.04627 0.44082 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.09187 -0.10997 0.03349 -0.00303 -0.04664 0.03939 0.00121 0.00298 0.00259 -0.02774 -0.00316 0.00343 -0.02667 -0.01269 -0.00030 0.00119 -0.06528 -0.04116 -0.00026 0.00045 0.00283 0.02295 -0.00424 -0.03422 -0.00749 0.04551 -0.00633 -0.00095 0.06110 -0.02193 -0.04460 -0.03105 -0.00408 -0.01226 -0.00462 0.00275 -0.00247 -0.00251 0.01039 -0.00543 0.00663 0.00587 -0.03707 0.00926 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-0.00138 -1.62782 -0.16834 -0.05246 -0.00009 -0.00619 0.04001 -0.00047 -0.10784 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.15980 0.83028 0.89898 0.71642 0.99931 1.11304 0.81379 -0.00581 0.17375 0.28179 1.15980 0.83028 0.89897 0.71638 0.99935 1.11305 0.81380 -0.00588 0.17375 0.28179 1.17432 0.81406 0.76486 0.29875 0.93047 0.93722 0.76342 -0.13924 -0.17329 0.21746 1.17413 0.81433 0.72442 0.72477 0.87685 0.94622 0.93887 0.13407 0.22999 0.22478 1.17437 0.81405 0.76986 0.49277 0.88984 0.97664 0.74569 0.12491 0.19893 0.20416 1.17437 0.81405 0.76987 0.49281 0.88986 0.97661 0.74564 0.12467 0.19891 0.20413 1.17441 0.81425 0.78636 0.45573 0.97984 0.85528 0.75054 0.16355 0.18909 0.20142 0.51154 0.25438 0.51158 0.25437 0.51019 0.24272 0.52141 0.21877 0.52143 0.21874 0.52138 0.22182 -3.3912 -0.0008 -0.0536 3.3916 -38.2600 -44.9208 -41.8505 0.0005 0.0559 -0.0003 3.4171 -3.2437 -0.1734 0.0005 0.0559 -0.0003 10.1205 0.0053 -0.9090 -14.5254 -0.0001 -0.0695 2.4294 -0.0074 0.6944 0.0005 -530.7021 -271.6130 -48.8473 -0.0101 -0.1016 -0.0191 -0.0010 2.5333 0.0006 -155.7815 -101.6196 -55.5997 -0.0001 -2.2176 0.0195 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(2,3)(6,7)/CRV:2.3,3.3,4.3,5.3,6.2,7.2/rA:13N2N2C3CC3C3C3HHHHHH/rB:;;s3;s1s3;s2s3;s1s2;s4;s4;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 2.438036 0.000000 2.450980 2.450986 0.000000 3.838060 3.838001 1.513025 0.000000 1.367423 2.778402 1.419635 2.569381 0.000000 2.778398 1.367375 1.419690 2.569348 2.399360 0.000000 1.365797 1.365831 2.742318 4.255253 2.317871 2.317861 0.000000 4.591438 4.090476 2.174130 1.104257 3.434651 2.741683 4.773953 0.000000 4.089703 4.592167 2.174122 1.104249 2.740481 3.435647 4.773967 1.786617 0.000000 4.335676 4.333936 2.171431 1.106453 3.102316 3.099974 4.757447 1.782039 1.782056 0.000000 2.093890 3.874711 2.196008 2.813746 1.097241 3.415323 3.299128 3.801340 2.580948 3.252928 0.000000 3.874710 2.093869 2.196043 2.813638 3.415307 1.097244 3.299140 2.583214 3.802918 3.248819 4.359677 0.000000 2.099841 2.099857 3.836110 5.349019 3.302652 3.302626 1.093796 5.847636 5.847654 5.828241 4.183068 4.183063 0.000000 5.6818272 2.5588903 1.7842601 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1465 LenP2D= 5748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.39D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -303.115940759283 -303.144861643179 -0.028920883896 -303.198224222232 -0.053362579053 -303.201776101692 -0.003551879460 -303.205187227704 -0.003411126012 -303.205222845738 -0.000035618034 -303.205224657862 -0.000001812124 -303.205225633336 -0.000000975474 -303.205154636568 0.000070996768 -303.205154750179 -0.000000113611 -303.205154733661 0.000000016518 -303.205154760982 -0.000000027321 -303.205154762313 -0.000000001331 -303.205154762361 -0.000000000048 -303.205154762375 -0.000000000014 -303.205154762379 -0.000000000004 -303.205154762 16 3.022999054886e+02 -1.255924064008e+03 3.751026161357e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 402653184 MDV= 396821547 LenX= 396821547 LenY= 396814382 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33419515e+00 -3.32029076e-04 -2.10843033e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 7 7 6 6 6 6 6 1 1 1 1 1 1 0.007796223 0.010817500 -0.000335769 0.007810337 -0.010851041 -0.000336606 -0.018594785 -0.000129640 0.001691051 -0.009099144 -0.000006190 0.003196729 0.003338064 0.029759674 -0.000223206 0.003218783 -0.029592181 -0.000214676 0.021110584 0.000038386 -0.000162775 -0.003248295 -0.005270779 0.000549347 -0.003234640 0.005301342 0.000555578 -0.005709551 -0.000035425 -0.005761128 -0.005836402 0.006619384 0.000448962 -0.005846477 -0.006651764 0.000444415 0.008295304 0.000000734 0.000148079 0.029759674 0.009331348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -303.210825504559 -303.210878236925 -0.000052732366 -303.210870650636 0.000007586289 -303.210880249274 -0.000009598638 -303.210814463626 0.000065785649 -303.210814522058 -0.000000058432 -303.210814576199 -0.000000054142 -303.210814598349 -0.000000022149 -303.210814601436 -0.000000003087 -303.210814601533 -0.000000000097 -303.210814601557 -0.000000000024 -303.210814601556 0.000000000001 -303.210814602 12 3.017846258889e+02 -1.245586333361e+03 3.702845230122e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 402653184 MDV= 396821547 LenX= 396821547 LenY= 396814382 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= 3403 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 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 -14.016324 -14.016321 -9.968126 -9.957715 -9.957700 -9.946021 -9.916036 -0.914408 -0.821945 -0.751709 -0.656836 -0.604288 -0.577644 -0.483608 -0.476692 -0.404283 -0.401177 -0.381124 -0.370194 -0.368778 -0.361282 -0.290841 -0.256933 -0.249901 -0.202642 -0.084826 -0.070788 0.054559 0.081966 0.100735 0.124498 0.135370 0.140248 0.155808 0.160782 0.179708 0.207143 0.211060 0.223472 0.248619 0.264576 0.273912 0.286855 0.301267 0.321160 0.336940 0.350160 0.365148 0.378154 0.402278 0.423835 0.427923 0.453100 0.546674 0.552205 0.560735 0.600469 0.619182 0.648957 0.652336 0.702847 0.760878 0.812716 0.864067 0.886260 0.929825 0.949331 1.032118 1.055656 1.117948 1.170045 1.222643 1.243121 1.361257 1.435122 22.330471 22.449831 22.552684 22.594760 22.655024 31.481290 31.488059 22.046270 22.046301 15.955889 15.954076 15.955955 15.955830 15.956210 1.815606 2.113849 1.622149 1.550312 1.657993 1.664350 1.102027 1.534819 0.977185 1.378914 1.258838 1.309332 1.303551 1.174650 1.456940 1.261538 1.960234 1.879495 1.701977 1.598401 1.929567 1.087940 1.146331 1.419352 1.401857 1.160688 1.373823 1.047986 1.207838 0.835780 1.401725 1.569511 2.040861 1.162268 1.298867 1.286943 1.447359 1.403761 1.379627 1.334346 2.556961 2.352174 2.524776 1.603587 2.605070 2.573557 2.147968 2.633053 2.744066 2.182349 2.605011 1.891994 2.076569 2.197855 2.287442 2.761701 2.440981 3.092312 2.847953 2.829084 2.670488 2.577286 2.763206 2.757100 2.550358 2.700683 3.793109 3.718938 57.409366 57.400380 57.401788 57.399259 57.381511 80.070633 80.072480 3.017846258889D+02 PT201.800S Tue Jun 6 12:17:34 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C H H H H H H 0.018659 0.018709 0.411980 -0.788425 -0.391199 -0.390923 -0.370468 0.234081 0.234052 0.247089 0.259818 0.259826 0.256801 0.00000 -9.94602 -9.91604 -0.91441 -0.82194 -0.75171 -0.65684 -0.60429 -0.57764 -0.48361 -0.47669 -0.40428 -0.40118 -0.38112 -0.37019 -0.36878 -0.36128 -0.29084 -0.25693 -0.24990 -0.20264 -0.08483 -0.07079 0.05456 0.08197 0.10073 0.12450 0.13537 0.14025 0.15581 0.16078 0.17971 0.20714 0.21106 0.22347 0.24862 0.26458 0.27391 0.28686 0.30127 0.32116 0.33694 0.35016 0.36515 0.37815 0.40228 0.42383 0.42792 0.45310 0.54667 0.55221 0.56074 0.60047 0.61918 0.64896 0.65234 0.70285 0.76088 0.81272 0.86407 0.88626 0.92982 0.94933 1.03212 1.05566 1.11795 1.17004 1.22264 1.24312 1.36126 1.43512 22.33047 22.44983 22.55268 22.59476 22.65502 31.48129 31.48806 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 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-0.90215 0.97675 0.00002 -0.92157 -0.00357 -1.78006 -0.00662 3.06652 1.13392 -0.00132 -1.58037 -0.16901 -0.04479 0.00004 -0.00399 0.04528 -0.00032 -0.11028 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.15984 0.83026 0.89907 0.73446 0.98933 1.10464 0.81012 0.00608 0.18198 0.28741 1.15984 0.83026 0.89906 0.73447 0.98935 1.10463 0.81012 0.00606 0.18198 0.28741 1.17442 0.81412 0.76299 0.35592 0.91146 0.91756 0.74844 -0.12815 -0.16618 0.22440 1.17418 0.81436 0.72256 0.73956 0.86394 0.94023 0.93198 0.13672 0.23407 0.22612 1.17445 0.81410 0.76961 0.51430 0.87621 0.96126 0.73754 0.11367 0.18773 0.21338 1.17445 0.81410 0.76960 0.51437 0.87622 0.96126 0.73753 0.11345 0.18770 0.21334 1.17447 0.81427 0.78641 0.46735 0.96894 0.84181 0.74552 0.15513 0.17929 0.20692 0.50786 0.25881 0.50787 0.25886 0.50545 0.24912 0.51525 0.23252 0.51525 0.23252 0.51533 0.23163 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C H H H H H H -0.003186 -0.003192 0.385013 -0.783748 -0.362251 -0.362044 -0.340125 0.233334 0.233269 0.245427 0.252233 0.252232 0.253037 0.00000 -1.34838586e+00 -3.04345531e-04 -2.12836195e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4273 -0.0008 -0.0541 3.4277 -37.8538 -44.8283 -42.3519 0.0014 0.0745 -0.0001 3.8242 -3.1503 -0.6739 0.0014 0.0745 -0.0001 8.5744 0.0046 -1.1653 -15.7852 -0.0022 -0.4491 2.1511 -0.0075 0.8087 0.0003 -544.3720 -279.2347 -49.9343 0.0006 0.6368 -0.0247 -0.0003 3.0676 0.0008 -161.6986 -106.0904 -57.6025 -0.0005 -2.2582 0.0195 0 -303.2108146 3.476E-9 1.852E-4 2.8432013,-2.3421806,-0.5010207,0.0010632,0.0553919,-0.0000532 C01 [X(C5H6N2)] -1.3483859 -0.0003043 -0.0212836 @ -0.000096280 -0.000186296 0.000067060 -0.000079523 0.000187579 0.000067186 -0.000328317 -0.000018044 0.000016012 -0.000048630 0.000007110 0.000386381 0.000028980 -0.000232601 0.000009770 0.000004721 0.000248850 0.000010360 0.000693698 -0.000002119 -0.000288537 0.000100655 0.000013705 -0.000213907 0.000103353 -0.000015859 -0.000213403 -0.000015981 -0.000001416 -0.000070226 -0.000239369 -0.000138913 0.000093102 -0.000236982 0.000137845 0.000092574 0.000113675 0.000000157 0.000043628 88.0669 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(2,3)(6,7)/CRV:2.3,3.3,4.3,5.3,6.2,7.2/rA:13N2N2C3CC3C3C3HHHHHH/rB:;;s3;s1s3;s2s3;s1s2;s4;s4;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000074859 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H6N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 88.0669 0 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(2,3)(6,7)/CRV:2.3,3.3,4.3,5.3,6.2,7.2/rA:13N2N2C3CC3C3C3HHHHHH/rB:;;s3;s1s3;s2s3;s1s2;s4;s4;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10776.inp" -scrdir="/scratch/" chk=000074859-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 000074859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 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 (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| 0.000695 0.000185 0.019403 0.006683 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.572905e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 270.3063792084 82 192 82 25 25 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(2,3)(6,7)/CRV:2.3,3.3,4.3,5.3,6.2,7.2/rA:13N2N2C3CC3C3C3HHHHHH/rB:;;s3;s1s3;s2s3;s1s2;s4;s4;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 2.438036 0.000000 2.450980 2.450986 0.000000 3.838060 3.838001 1.513026 0.000000 1.367424 2.778402 1.419635 2.569381 0.000000 2.778397 1.367374 1.419690 2.569349 2.399359 0.000000 1.365796 1.365831 2.742318 4.255253 2.317871 2.317860 0.000000 4.591439 4.090476 2.174130 1.104258 3.434651 2.741683 4.773952 0.000000 4.089703 4.592167 2.174121 1.104249 2.740480 3.435647 4.773966 1.786618 0.000000 4.335676 4.333936 2.171431 1.106453 3.102315 3.099973 4.757447 1.782040 1.782056 0.000000 2.093890 3.874710 2.196008 2.813746 1.097241 3.415322 3.299127 3.801341 2.580948 3.252928 0.000000 3.874711 2.093868 2.196043 2.813639 3.415307 1.097245 3.299140 2.583215 3.802919 3.248820 4.359677 0.000000 2.099841 2.099857 3.836110 5.349020 3.302653 3.302625 1.093796 5.847636 5.847654 5.828241 4.183068 4.183063 0.000000 C5H6N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(2,3)(6,7)/CRV:2.3,3.3,4.3,5.3,6.2,7.2/rA:13N2N2C3CC3C3C3HHHHHH/rB:;;s3;s1s3;s2s3;s1s2;s4;s4;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 5.6818287 2.5588901 1.7842602 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= 1485 NPrTT= 7668 LenC2= 1465 LenP2D= 5748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.39D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -303.130353169845 -303.154770388103 -0.024417218258 -303.203115642455 -0.048345254352 -303.207087110993 -0.003971468539 -303.210818941379 -0.003731830385 -303.210870692251 -0.000051750873 -303.210879149721 -0.000008457470 -303.210880803057 -0.000001653336 -303.210814467084 0.000066335974 -303.210814574807 -0.000000107723 -303.210814567354 0.000000007454 -303.210814588938 -0.000000021585 -303.210814589566 -0.000000000628 -303.210814589648 -0.000000000082 -303.210814589655 -0.000000000007 -303.210814589656 -0.000000000001 -303.210814590 16 3.017846259713e+02 -1.245586351517e+03 3.702845317474e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734690. IVT= 39868 IEndB= 39868 NGot= 402653184 MDV= 396821411 LenX= 396821411 LenY= 396814246 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= 3403 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6719608. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 3.39D-15 2.38D-09 XBig12= 1.45D+02 8.22D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.39D-15 2.38D-09 XBig12= 5.44D+01 1.85D+00. 39 vectors produced by pass 2 Test12= 3.39D-15 2.38D-09 XBig12= 3.41D-01 1.19D-01. 39 vectors produced by pass 3 Test12= 3.39D-15 2.38D-09 XBig12= 2.64D-04 2.67D-03. 25 vectors produced by pass 4 Test12= 3.39D-15 2.38D-09 XBig12= 6.09D-08 5.25D-05. 4 vectors produced by pass 5 Test12= 3.39D-15 2.38D-09 XBig12= 5.11D-12 3.29D-07. 1 vectors produced by pass 6 Test12= 3.39D-15 2.38D-09 XBig12= 4.23D-16 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 186 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.394 -0.006 66.741 0.322 0.000 32.806 155.023 -0.015 145.510 0.586 0.000 49.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT163S Tue Jun 6 12:18:23 2017 -14.01632 -14.01632 -9.96813 -9.95771 -9.95770 -9.94602 -9.91604 -0.91441 -0.82194 -0.75171 -0.65684 -0.60429 -0.57764 -0.48361 -0.47669 -0.40428 -0.40118 -0.38112 -0.37019 -0.36878 -0.36128 -0.29084 -0.25693 -0.24990 -0.20264 -0.08483 -0.07079 0.05456 0.08197 0.10073 0.12450 0.13537 0.14025 0.15581 0.16078 0.17971 0.20714 0.21106 0.22347 0.24862 0.26458 0.27391 0.28686 0.30127 0.32116 0.33694 0.35016 0.36515 0.37815 0.40228 0.42383 0.42792 0.45310 0.54667 0.55221 0.56074 0.60047 0.61918 0.64896 0.65234 0.70285 0.76088 0.81272 0.86407 0.88626 0.92982 0.94933 1.03212 1.05566 1.11795 1.17004 1.22264 1.24312 1.36126 1.43512 22.33047 22.44983 22.55268 22.59476 22.65502 31.48129 31.48806 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C H H H H H H -0.003186 -0.003192 0.385012 -0.783747 -0.362250 -0.362043 -0.340126 0.233334 0.233269 0.245428 0.252233 0.252231 0.253036 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 N N C C C C C -0.003186 -0.003192 0.385012 -0.071717 -0.110017 -0.109811 -0.087089 0.00000 1.34835374e+00 -2.47842182e-04 2.32575204e-02 8.23942465e+01 -5.76384854e-03 6.67406690e+01 3.21994433e-01 1.71177360e-04 3.28058091e+01 -16.2167 -14.6673 -0.0003 0.0002 0.0005 13.9863 18.0675 188.9622 317.3645 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 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 15.0557 188.9564 317.3635 396.7669 420.3086 545.3728 615.9162 739.2684 788.1018 870.2613 949.9543 953.6559 984.9122 1012.5931 1052.2752 1087.3862 1155.6188 1228.7684 1244.2136 1345.4166 1398.6662 1401.5661 1403.6398 1463.5703 1471.2484 1521.0100 1555.5540 2981.8479 3066.0307 3087.9888 3118.6624 3123.3788 3168.6397 1.0386 2.7138 2.6581 4.1024 2.9385 4.9930 9.0688 2.1389 8.1393 1.5926 1.3806 1.4805 1.4322 4.2050 1.5912 5.5221 2.2657 10.3858 2.1449 1.2137 2.7633 1.2198 1.5225 1.1926 1.0534 3.5484 4.7425 1.0375 1.0968 1.0998 1.0922 1.0932 1.0931 0.0001 0.0571 0.1577 0.3805 0.3059 0.8750 2.0269 0.6887 2.9785 0.7107 0.7340 0.7933 0.8186 2.5403 1.0381 3.8470 1.7827 9.2392 1.9564 1.2944 3.1850 1.4118 1.7673 1.5052 1.3435 4.8367 6.7613 5.4351 6.0746 6.1789 6.2588 6.2837 6.4665 0.7357 0.7588 0.0297 0.0092 0.0434 0.1129 9.3994 26.9058 3.5420 13.3743 0.0082 0.9204 3.8425 0.3998 16.5885 1.4892 18.7669 0.7138 4.7593 1.1091 62.7530 14.5077 6.9271 4.4169 14.4625 44.1414 0.0842 19.3393 17.4874 13.3723 21.1893 23.2685 14.4653 7 7 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.28 0.50 0.01 -0.28 -0.50 0.00 0.58 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 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