Gaussian 09 GINC-KIMIK2029 CBGUSER 000245330 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 141.5186 0 1 AuxInfo=1/0/N:8,7,9,1,5,4,6,3,2/CRV:3.3,6.2,7.2,8.2/rA:15ClNN2N2NN2CCC3HHHHHH/rB:;s2;;;s3s4;s2;s1s7;s2s4s5;s7;s7;s8;s8;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32627.inp" -scrdir="/scratch/" chk=000245330.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000245330 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 14 14 14 14 14 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 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 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 1 2 2 2 3 4 4 5 5 5 7 7 7 8 8 8 3 7 9 6 6 9 9 14 15 8 10 11 12 13 1.7825 1.3799 1.4734 1.4254 1.2997 1.3544 1.3783 1.4025 1.0165 1.0224 1.5307 1.1211 1.1177 1.1107 1.1059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 2 6 9 9 14 3 2 2 2 8 8 10 1 1 1 7 7 12 2 2 4 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 9 9 6 9 14 15 15 4 8 10 11 10 11 11 7 12 13 12 13 13 4 5 5 123.5127 106.7276 129.736 107.9374 106.836 114.4208 112.735 110.9207 112.3653 110.3608 108.9954 109.0172 110.252 111.6241 106.4832 107.6751 108.4373 108.3048 111.684 112.8431 107.7683 106.1182 124.3885 129.0617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 3 3 3 9 9 9 3 3 7 7 2 9 6 6 14 14 15 15 2 2 2 10 10 10 11 11 11 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 3 3 7 7 7 7 7 7 9 9 9 9 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 6 6 8 10 11 8 10 11 4 5 4 5 4 3 2 5 2 4 2 4 1 12 13 1 12 13 1 12 13 -179.6045 -1.224 80.568 -40.6459 -156.4977 -97.415 141.3711 25.5193 0.7719 173.8178 179.016 -7.9381 1.2487 -0.7436 -0.0596 -172.6665 58.785 -129.8303 -173.2297 -1.845 173.8025 -67.2556 54.3355 -65.7341 53.2078 174.799 52.4033 171.3452 -67.0636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78 100 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2328 LenP2D= 8374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 5.03D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00367 0.00393 0.00994 0.01637 0.01829 0.04278 0.04358 0.05053 0.05426 0.05833 0.06465 0.09368 0.12603 0.14757 0.15854 0.16026 0.16093 0.19438 0.22308 0.23015 0.24721 0.25542 0.29644 0.30185 0.31610 0.32139 0.32714 0.33051 0.35355 0.37594 0.39973 0.44145 0.45074 0.46721 0.47060 0.52064 0.54565 0.59786 RFO step: Lambda=-8.20701836D-08. 1 2 0.00043516 0.00000012 0.00000100 0.00000100 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.55501 2.71355 2.76550 2.60203 2.52810 2.66458 2.58710 2.58940 1.91864 1.92109 2.90975 2.08167 2.08935 2.07645 2.07898 2.10183 1.88754 2.29205 1.83505 1.84375 2.14635 2.04938 2.08286 1.95197 1.93345 1.88388 1.91628 1.92150 1.92873 1.87866 1.89466 1.86189 1.85362 1.94754 1.96775 1.93238 1.90644 2.19906 2.17768 -3.09077 -0.00615 1.53591 -0.56900 -2.61220 -1.53358 2.64470 0.60151 0.00825 -3.13168 3.08442 -0.05552 0.00191 0.00301 -0.00690 3.13306 -0.08132 3.06218 -3.11923 0.02428 3.08627 -1.14994 1.03758 -1.11451 0.93247 3.11998 0.95847 3.00544 -1.09023 0.00002 0.00015 -0.00003 -0.00001 -0.00013 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00009 0.00000 -0.00003 -0.00023 -0.00007 0.00004 0.00003 0.00004 0.00003 -0.00006 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00005 0.00008 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00006 0.00002 0.00004 -0.00004 -0.00001 -0.00002 0.00000 -0.00003 -0.00005 -0.00003 0.00005 0.00005 0.00001 -0.00002 0.00000 0.00002 -0.00022 -0.00005 -0.00081 -0.00084 -0.00085 -0.00102 -0.00105 -0.00106 0.00004 0.00011 0.00023 0.00030 0.00004 -0.00001 -0.00002 -0.00009 -0.00016 -0.00008 -0.00007 0.00001 0.00001 -0.00004 0.00005 0.00007 0.00002 0.00011 0.00006 0.00001 0.00009 0.00004 0.00030 -0.00009 0.00000 -0.00010 0.00007 -0.00006 -0.00005 -0.00001 -0.00002 0.00011 -0.00002 0.00002 -0.00001 0.00001 0.00017 -0.00012 -0.00004 -0.00002 -0.00006 -0.00005 0.00008 -0.00003 0.00008 -0.00006 -0.00006 0.00003 0.00009 0.00003 -0.00003 0.00006 -0.00009 -0.00001 0.00010 -0.00007 0.00000 0.00013 -0.00016 0.00004 0.00008 0.00012 0.00061 0.00057 0.00063 0.00056 0.00052 0.00058 -0.00010 -0.00065 -0.00004 -0.00060 -0.00010 0.00004 0.00004 0.00058 0.00012 -0.00052 0.00019 -0.00045 -0.00039 -0.00040 -0.00038 -0.00045 -0.00046 -0.00044 -0.00040 -0.00041 -0.00039 0.00021 0.00039 -0.00009 -0.00003 -0.00034 0.00000 -0.00002 -0.00002 0.00004 0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00015 -0.00017 0.00004 0.00000 -0.00007 -0.00005 0.00009 -0.00005 0.00014 -0.00004 -0.00002 -0.00001 0.00009 0.00001 -0.00002 0.00002 -0.00013 -0.00004 0.00015 -0.00003 0.00001 0.00011 -0.00016 0.00005 -0.00014 0.00007 -0.00020 -0.00027 -0.00022 -0.00046 -0.00053 -0.00048 -0.00006 -0.00054 0.00019 -0.00029 -0.00006 0.00003 0.00002 0.00049 -0.00005 -0.00060 0.00011 -0.00044 -0.00038 -0.00044 -0.00033 -0.00038 -0.00044 -0.00033 -0.00035 -0.00041 -0.00030 3.55522 2.71394 2.76541 2.60200 2.52777 2.66458 2.58709 2.58938 1.91867 1.92111 2.90980 2.08165 2.08935 2.07644 2.07899 2.10197 1.88736 2.29209 1.83505 1.84368 2.14630 2.04947 2.08281 1.95211 1.93341 1.88386 1.91627 1.92159 1.92874 1.87863 1.89468 1.86176 1.85358 1.94769 1.96773 1.93239 1.90655 2.19890 2.17773 -3.09091 -0.00608 1.53571 -0.56927 -2.61242 -1.53404 2.64417 0.60102 0.00819 -3.13222 3.08461 -0.05581 0.00184 0.00304 -0.00688 3.13355 -0.08137 3.06158 -3.11911 0.02383 3.08589 -1.15038 1.03725 -1.11488 0.93203 3.11966 0.95812 3.00503 -1.09052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000027 0.001456 0.000435 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.036159e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 3 4 4 5 5 5 7 7 7 8 8 8 3 7 9 6 6 9 9 14 15 8 10 11 12 13 1.8812 1.4359 1.4634 1.3769 1.3378 1.41 1.369 1.3703 1.0153 1.0166 1.5398 1.1016 1.1056 1.0988 1.1001 -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|-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 3 3 7 2 6 9 9 14 3 2 2 2 8 8 10 1 1 1 7 7 12 2 2 4 2 2 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 9 9 6 9 14 15 15 4 8 10 11 10 11 11 7 12 13 12 13 13 4 5 5 120.4259 108.1478 131.3248 105.1407 105.6391 122.9766 117.421 119.3392 111.8395 110.7787 107.9385 109.7948 110.0941 110.5082 107.6391 108.5559 106.6787 106.2048 111.5856 112.7439 110.717 109.2308 125.9971 124.772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 7 9 3 3 3 9 9 9 3 3 7 7 2 9 6 6 14 14 15 15 2 2 2 10 10 10 11 11 2 2 2 2 2 2 2 2 2 2 2 2 3 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 3 3 7 7 7 7 7 7 9 9 9 9 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 6 6 8 10 11 8 10 11 4 5 4 5 4 3 2 5 2 4 2 4 1 12 13 1 12 13 1 12 -177.0882 -0.3523 88.0009 -32.6014 -149.6679 -87.8675 151.5302 34.4638 0.4726 -179.4322 176.724 -3.1808 0.1092 0.1722 -0.3954 179.5109 -4.6592 175.4502 -178.7185 1.3909 176.8303 -65.8868 59.4487 -63.8564 53.4264 178.762 54.916 172.1989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.5186 AuxInfo=1/0/N:8,7,9,1,5,4,6,3,2/CRV:3.3,6.2,7.2,8.2/rA:15ClNN2N2NN2CCC3HHHHHH/rB:;s2;;;s3s4;s2;s1s7;s2s4s5;s7;s7;s8;s8;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 4.017076 0.000000 4.868461 1.379924 0.000000 6.124698 2.241054 2.205288 0.000000 5.181381 2.501384 3.600528 2.510566 0.000000 5.996599 2.167530 1.299719 1.354392 3.565438 0.000000 2.679021 1.473398 2.514004 3.687715 3.163463 3.578199 0.000000 1.782487 2.466450 3.240844 4.468115 3.981073 4.296496 1.530708 0.000000 5.003690 1.425399 2.251268 1.378303 1.402487 2.194414 2.624452 3.489526 0.000000 2.928100 2.122017 2.712487 4.295223 4.069035 3.915057 1.121062 2.188114 3.420550 0.000000 2.824872 2.119728 3.380418 4.060555 2.815160 4.260672 1.117655 2.202982 2.789859 1.793585 0.000000 2.379747 2.809227 3.098534 4.674323 4.740036 4.205662 2.198426 1.110695 3.972531 2.509203 3.130729 0.000000 2.374568 2.723843 3.587143 4.322856 3.654405 4.392097 2.209181 1.105921 3.337965 3.129457 2.630371 1.790644 0.000000 4.662320 2.831457 4.055440 3.242503 1.016473 4.195929 3.136099 3.621484 2.044252 4.170408 2.695258 4.491067 3.107830 0.000000 6.174166 3.354029 4.264144 2.669383 1.022376 3.934764 4.167254 4.952651 2.029906 5.043044 3.820568 5.666657 4.534813 1.679473 0.000000 3.1411944 0.6777805 0.5822354 -14.03126 -10.02853 -9.98767 -9.98082 -9.19627 -7.02193 -7.00807 -7.00777 -1.07066 -0.90114 -0.88774 -0.82481 -0.80231 -0.71606 -0.61961 -0.61170 -0.57853 -0.51797 -0.49581 -0.48372 -0.45771 -0.45378 -0.40536 -0.39562 -0.37114 -0.32545 -0.31977 -0.29429 -0.27719 -0.27623 -0.24761 -0.23460 -0.22587 -0.06282 -0.02398 -0.01675 0.01342 0.05678 0.07925 0.08020 0.08999 0.10533 0.12808 0.13761 0.15946 0.17298 0.20181 0.21270 0.21752 0.23263 0.25910 0.26060 0.29080 0.31430 0.33662 0.34269 0.35969 0.37293 0.41275 0.41814 0.44991 0.46415 0.48300 0.50898 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74382 1.22406 0.97372 1.01218 1.08404 0.91956 1.78476 1.80291 1.80085 0.22856 0.22738 0.22745 0.69735 0.92486 0.89944 0.56752 0.95107 0.91647 1.15934 0.83090 0.84543 0.68974 0.99089 0.93412 1.11664 0.15138 0.07646 0.39438 1.16023 0.82977 0.93443 0.82172 0.88155 1.00707 0.90451 0.06165 0.18364 0.25664 1.16002 0.83000 0.91358 0.78079 1.06923 0.86959 0.91422 0.27858 0.02062 0.30024 1.15923 0.83118 0.83697 0.75453 1.00289 0.92125 1.18657 0.19149 0.16105 0.51570 1.16019 0.82980 0.93750 0.80247 0.97076 0.95417 0.88239 0.14338 0.13135 0.26665 1.17434 0.81429 0.73603 0.62975 0.73888 0.98745 0.90486 0.04102 0.20602 0.10060 1.17435 0.81419 0.73423 0.75143 0.74404 0.98398 0.91102 0.04474 0.30908 0.12966 1.17441 0.81453 0.78731 0.19763 0.84692 0.84300 0.84254 0.14082 -0.03054 0.19357 0.49985 0.22535 0.50152 0.24948 0.50364 0.19749 0.50877 0.23036 0.49906 0.18859 0.48968 0.17323 -3.2853 4.4273 -0.0192 5.5131 -77.0627 -55.0517 -59.2664 6.2589 -2.6469 2.8471 -13.2691 8.7419 4.5272 6.2589 -2.6469 2.8471 92.9694 28.5124 -0.1418 31.0493 6.5600 -9.7282 24.6480 -7.7585 4.5587 1.4632 -2054.4572 -338.3181 -120.7381 -5.8093 -15.8551 24.7124 34.0454 -5.9978 23.9149 -364.0630 -326.0767 -94.6635 4.4456 -5.8695 -9.5738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.5186 AuxInfo=1/0/N:8,7,9,1,5,4,6,3,2/CRV:3.3,6.2,7.2,8.2/rA:15ClNN2N2NN2CCC3HHHHHH/rB:;s2;;;s3s4;s2;s1s7;s2s4s5;s7;s7;s8;s8;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 4.121713 0.000000 4.982924 1.435947 0.000000 6.209728 2.238749 2.276274 0.000000 5.213412 2.447731 3.609801 2.427259 0.000000 6.117860 2.203452 1.337815 1.410032 3.545587 0.000000 2.784518 1.463440 2.516350 3.677359 3.149250 3.591403 0.000000 1.881229 2.472118 3.312375 4.427393 3.804834 4.335072 1.539775 0.000000 5.063956 1.376934 2.278062 1.369037 1.370253 2.214324 2.588203 3.398683 0.000000 2.993282 2.085221 2.616403 4.270713 4.104025 3.870629 1.101573 2.179416 3.380466 0.000000 2.917114 2.111868 3.379122 4.082277 2.924919 4.288011 1.105636 2.187738 2.814990 1.781576 0.000000 2.435766 2.800195 3.160539 4.596097 4.505394 4.216352 2.196174 1.098812 3.836500 2.499689 3.106160 0.000000 2.429917 2.768006 3.762014 4.324120 3.383769 4.520985 2.211575 1.100149 3.263227 3.112992 2.581556 1.809140 0.000000 4.648079 2.745864 4.103504 3.348051 1.015299 4.310243 2.949360 3.540775 2.103068 3.937587 2.426033 4.427126 3.105600 0.000000 6.176495 3.328009 4.312906 2.628721 1.016597 3.958707 4.156845 4.759421 2.047946 5.091777 3.919616 5.412633 4.236969 1.753786 0.000000 3.1522490 0.6601057 0.5705904 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2485 NPrTT= 12452 LenC2= 2324 LenP2D= 8360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.85D-03 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -850.974642207811 -850.962623705688 0.012018502123 -851.044057711983 -0.081434006295 -851.032671703841 0.011386008141 -851.079455094150 -0.046783390309 -851.083939672715 -0.004484578565 -851.084146112553 -0.000206439838 -851.084177046977 -0.000030934424 -851.084180199819 -0.000003152842 -851.084204320654 -0.000024120835 -851.084204349557 -0.000000028903 -851.084204348887 0.000000000670 -851.084204426844 -0.000000077957 -851.084204443086 -0.000000016242 -851.084204444035 -0.000000000949 -851.084204444068 -0.000000000033 -851.084204444078 -0.000000000010 -851.084204444 17 8.484348595329e+02 -3.012380865530e+03 8.092378171846e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19633667. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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. -1.29252624e+00 1.74182550e+00 -7.54794349e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 7 7 7 7 7 6 6 6 1 1 1 1 1 1 -0.037103325 0.004631211 -0.008428044 0.009313529 0.043557737 -0.002599097 -0.036895862 -0.039876735 -0.006699740 -0.001532040 0.049812167 -0.004699616 0.007577186 -0.012429564 0.013517699 0.031511798 -0.025216803 0.010271180 0.008996690 -0.004830695 -0.010414701 0.025423497 -0.008865123 0.016652030 -0.009802055 -0.017293656 -0.008206393 0.003249231 0.006856972 0.008251173 0.002967797 -0.005138432 0.006199560 0.001159643 0.005231412 -0.004439669 0.000767966 -0.000248661 -0.003480578 -0.009840853 0.004205970 -0.001834109 0.004206798 -0.000395799 -0.004089694 0.049812167 0.017114903 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -851.099107710203 -851.099244140964 -0.000136430761 -851.099233516259 0.000010624705 -851.099245767279 -0.000012251019 -851.099233724644 0.000012042635 -851.099233506786 0.000000217858 -851.099233800598 -0.000000293812 -851.099233823732 -0.000000023133 -851.099233878932 -0.000000055200 -851.099233880263 -0.000000001331 -851.099233880283 -0.000000000020 -851.099233880295 -0.000000000012 -851.099233880300 -0.000000000005 -851.099233880 13 8.481951225195e+02 -3.003632461323e+03 8.050980918940e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19633521. IVT= 56200 IEndB= 56200 NGot= 939524096 MDV= 920829332 LenX= 920829332 LenY= 920816791 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.712091 -14.101083 -14.069503 -14.059732 -14.058067 -14.025601 -10.032327 -9.988623 -9.984705 -9.190692 -7.016632 -7.002789 -7.002473 -1.043374 -0.901031 -0.877181 -0.801602 -0.793859 -0.715488 -0.621398 -0.615196 -0.582658 -0.524702 -0.504944 -0.473344 -0.457225 -0.454033 -0.400996 -0.382249 -0.375334 -0.332154 -0.318143 -0.286150 -0.275379 -0.271389 -0.250912 -0.236361 -0.224554 -0.066834 -0.047743 -0.010020 0.006702 0.052894 0.062205 0.078546 0.095133 0.103267 0.125602 0.149894 0.152508 0.161976 0.199409 0.210269 0.215870 0.226679 0.245789 0.261468 0.283214 0.311686 0.316369 0.343607 0.361280 0.393503 0.412095 0.420558 0.442116 0.456619 0.472948 0.507150 0.517105 0.522961 0.559886 0.586707 0.604512 0.629373 0.645036 0.658518 0.704629 0.707409 0.727962 0.764735 0.820993 0.844662 0.858968 0.874106 0.910045 0.966701 0.994362 1.043951 1.047847 1.081041 1.100461 1.278880 1.326618 1.342458 1.394690 1.411412 5.881933 5.883805 5.897642 8.631307 22.334372 22.444428 22.559000 31.279254 31.414178 31.432484 31.473052 31.497367 217.504775 137.017142 22.044437 22.047820 22.047642 22.047124 22.046774 15.957324 15.958096 15.957787 21.398395 20.479610 20.497578 20.498022 1.889556 1.994001 2.055326 2.265864 2.354218 2.190584 1.951476 1.795813 1.699855 1.515694 1.563368 1.576950 1.250313 1.352431 1.334734 1.934735 1.248562 1.554365 1.888611 2.133318 2.307403 2.050746 2.191519 2.146932 1.853435 2.339282 2.491285 2.213289 1.438249 2.119319 1.147857 1.641286 1.790514 1.544541 1.601112 1.980958 1.492992 2.167034 1.947348 1.713374 1.592760 1.458559 1.288758 1.478749 1.479553 2.287608 1.713941 2.150327 2.084644 2.404646 2.904294 2.465306 2.099151 2.681513 2.418115 2.235650 2.142703 2.385619 2.262169 2.076207 2.393886 2.068288 2.349075 2.578290 2.847292 2.582426 2.867221 2.236685 2.932755 2.708856 2.761440 3.096474 2.972784 3.211517 2.756840 2.604452 2.921232 3.136944 2.730368 3.397877 3.477265 3.807470 3.784645 3.886458 16.519732 16.530787 16.557533 34.760572 57.405366 57.408459 57.380251 80.110055 80.065414 80.077824 80.065311 80.047635 561.705536 8.481951225195D+02 PT713.600S 2018-01-22T13:38:19.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N N N C C C H H H H H H 0.014025 -0.189282 -0.041213 -0.136865 -0.560855 -0.078660 -0.333239 -0.596707 0.189811 0.274801 0.248996 0.298871 0.260874 0.312355 0.337087 0.00000 -14.02560 -10.03233 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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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74383 1.22403 0.97402 1.01231 1.08437 0.92656 1.78313 1.80306 1.80109 0.22918 0.22766 0.22776 0.67019 0.92346 0.89859 0.59072 0.97252 0.94409 1.15930 0.83092 0.84289 0.67971 0.98214 0.93106 1.14030 0.13726 0.09138 0.40781 1.16044 0.82961 0.94670 0.85586 0.86151 0.94656 0.91431 0.06753 0.18390 0.28118 1.16008 0.82995 0.91527 0.79888 1.04312 0.84459 0.94073 0.26877 0.04457 0.31674 1.15898 0.83152 0.81435 0.71245 1.02164 0.94314 1.20933 0.23672 0.17715 0.50881 1.16037 0.82969 0.94522 0.83925 0.96229 0.92660 0.85280 0.15107 0.14356 0.27162 1.17430 0.81429 0.73806 0.61520 0.74735 0.99060 0.90797 0.04037 0.21043 0.10013 1.17446 0.81414 0.73672 0.75895 0.69532 0.98869 0.90486 0.06331 0.29224 0.13172 1.17434 0.81458 0.79066 0.11862 0.87042 0.85410 0.84256 0.10683 -0.02746 0.17460 0.50646 0.21085 0.50964 0.26475 0.50761 0.19458 0.51000 0.22126 0.49009 0.17591 0.48362 0.16064 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N N N C C C H H H H H H -0.036582 -0.202766 -0.047606 -0.162707 -0.614084 -0.082473 -0.338707 -0.560411 0.280753 0.282689 0.225610 0.297806 0.268740 0.333998 0.355740 0.00000 -1.28077981e+00 1.93584298e+00 -3.60555308e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2554 4.9204 -0.9164 5.9706 -79.5228 -54.1690 -58.7524 5.7109 -1.4304 -0.8183 -15.3747 9.9791 5.3957 5.7109 -1.4304 -0.8183 96.7116 34.8445 -3.4459 30.1876 7.9328 -8.4119 25.5210 -4.5218 -1.9877 2.4567 -2124.5667 -331.1129 -117.1978 0.9802 3.6998 29.5314 -1.6524 4.3076 1.7509 -375.7560 -334.9789 -88.9256 3.3038 5.6561 -6.5335 0 -851.0992339 5.305E-9 5.497E-5 -11.4307305,7.4191823,4.0115482,4.2458843,-1.0634889,-0.6083797 C01 [X(C3H6Cl1N5)] -1.2807798 1.935843 -0.3605553 @ -0.000019113 0.000002186 0.000003866 -0.000156380 0.000136077 -0.000036684 0.000222289 -0.000094543 0.000048209 -0.000002601 0.000019410 -0.000005324 0.000009913 -0.000025964 -0.000023137 -0.000134872 -0.000036351 -0.000039889 0.000035953 0.000013517 -0.000007198 0.000011075 -0.000009896 0.000015424 0.000044719 -0.000037489 0.000041684 0.000006731 0.000010267 -0.000000632 -0.000001645 0.000001742 -0.000003209 -0.000013611 0.000004805 0.000003288 0.000008820 0.000003744 0.000001780 -0.000009087 0.000003948 -0.000000676 -0.000002192 0.000008547 0.000002500 141.5186 AuxInfo=1/0/N:8,7,9,1,5,4,6,3,2/CRV:3.3,6.2,7.2,8.2/rA:15ClNN2N2NN2CCC3HHHHHH/rB:;s2;;;s3s4;s2;s1s7;s2s4s5;s7;s7;s8;s8;s5;s5;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000245330 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C3H6ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 141.5186 0 1 AuxInfo=1/0/N:8,7,9,1,5,4,6,3,2/CRV:3.3,6.2,7.2,8.2/rA:15ClNN2N2NN2CCC3HHHHHH/rB:;s2;;;s3s4;s2;s1s7;s2s4s5;s7;s7;s8;s8;s5;s5;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-830.inp" -scrdir="/scratch/" chk=000245330-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 000245330 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 14 14 14 14 14 12 12 12 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 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 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| 0.000252 0.000061 0.006027 0.002715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.281761e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 499.2400198439 110 252 110 38 38 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.5186 AuxInfo=1/0/N:8,7,9,1,5,4,6,3,2/CRV:3.3,6.2,7.2,8.2/rA:15ClNN2N2NN2CCC3HHHHHH/rB:;s2;;;s3s4;s2;s1s7;s2s4s5;s7;s7;s8;s8;s5;s5;/rC:;;;;;;;;;;;;;;; 0.000000 4.121714 0.000000 4.982924 1.435946 0.000000 6.209728 2.238749 2.276274 0.000000 5.213412 2.447732 3.609801 2.427258 0.000000 6.117860 2.203451 1.337815 1.410033 3.545587 0.000000 2.784518 1.463440 2.516350 3.677359 3.149251 3.591403 0.000000 1.881229 2.472118 3.312374 4.427392 3.804834 4.335071 1.539775 0.000000 5.063957 1.376934 2.278062 1.369036 1.370253 2.214324 2.588204 3.398683 0.000000 2.993282 2.085222 2.616403 4.270713 4.104026 3.870630 1.101572 2.179416 3.380467 0.000000 2.917114 2.111869 3.379122 4.082277 2.924920 4.288011 1.105636 2.187738 2.814991 1.781576 0.000000 2.435766 2.800195 3.160539 4.596096 4.505394 4.216352 2.196174 1.098812 3.836500 2.499690 3.106160 0.000000 2.429917 2.768006 3.762013 4.324120 3.383770 4.520986 2.211575 1.100149 3.263228 3.112992 2.581556 1.809140 0.000000 4.648079 2.745864 4.103504 3.348051 1.015299 4.310243 2.949360 3.540775 2.103068 3.937586 2.426033 4.427126 3.105600 0.000000 6.176495 3.328009 4.312905 2.628721 1.016597 3.958707 4.156845 4.759421 2.047945 5.091776 3.919616 5.412632 4.236969 1.753786 0.000000 C3H6ClN5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.5186 AuxInfo=1/0/N:8,7,9,1,5,4,6,3,2/CRV:3.3,6.2,7.2,8.2/rA:15ClNN2N2NN2CCC3HHHHHH/rB:;s2;;;s3s4;s2;s1s7;s2s4s5;s7;s7;s8;s8;s5;s5;/rC:;;;;;;;;;;;;;;; 3.1522493 0.6601056 0.5705904 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= 2485 NPrTT= 12452 LenC2= 2324 LenP2D= 8360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.85D-03 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= 109 109 109 109 109 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -850.990978877597 -850.971979968431 0.018998909166 -851.047851540533 -0.075871572101 -851.047468588043 0.000382952489 -851.097124636716 -0.049656048673 -851.099009117196 -0.001884480480 -851.099199128254 -0.000190011058 -851.099227659765 -0.000028531512 -851.099232906337 -0.000005246572 -851.099237708967 -0.000004802630 -851.099237658918 0.000000050049 -851.099237758605 -0.000000099687 -851.099237843373 -0.000000084768 -851.099237851882 -0.000000008509 -851.099237852684 -0.000000000802 -851.099237852804 -0.000000000119 -851.099237852814 -0.000000000011 -851.099237852807 0.000000000008 -851.099237853 18 8.481951039852e+02 -3.003632455539e+03 8.050980938574e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19633701. IVT= 56380 IEndB= 56380 NGot= 939524096 MDV= 920829152 LenX= 920829152 LenY= 920816611 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19622811. 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 5.70D-15 2.08D-09 XBig12= 1.48D+02 6.41D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.70D-15 2.08D-09 XBig12= 1.22D+02 2.51D+00. 45 vectors produced by pass 2 Test12= 5.70D-15 2.08D-09 XBig12= 6.97D-01 1.30D-01. 45 vectors produced by pass 3 Test12= 5.70D-15 2.08D-09 XBig12= 7.73D-04 3.16D-03. 33 vectors produced by pass 4 Test12= 5.70D-15 2.08D-09 XBig12= 1.71D-07 4.82D-05. 6 vectors produced by pass 5 Test12= 5.70D-15 2.08D-09 XBig12= 1.56D-11 8.10D-07. 2 vectors produced by pass 6 Test12= 5.70D-15 2.08D-09 XBig12= 1.91D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 221 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.024 2.361 75.859 9.674 -0.152 44.059 178.820 3.154 154.644 30.216 -2.284 70.262 (Enter /mnt/data/applications/G09/g09/l716.exe) PT309.300S 2018-01-22T13:39:43.000+01:00 -100.71209 -14.10108 -14.06950 -14.05973 -14.05807 -14.02560 -10.03233 -9.98862 -9.98470 -9.19069 -7.01663 -7.00279 -7.00247 -1.04337 -0.90103 -0.87718 -0.80160 -0.79386 -0.71549 -0.62140 -0.61520 -0.58266 -0.52470 -0.50494 -0.47334 -0.45722 -0.45403 -0.40100 -0.38225 -0.37533 -0.33215 -0.31814 -0.28615 -0.27538 -0.27139 -0.25091 -0.23636 -0.22455 -0.06683 -0.04774 -0.01002 0.00670 0.05289 0.06221 0.07855 0.09513 0.10327 0.12560 0.14989 0.15251 0.16198 0.19941 0.21027 0.21587 0.22668 0.24579 0.26147 0.28322 0.31169 0.31637 0.34361 0.36128 0.39350 0.41210 0.42056 0.44212 0.45662 0.47295 0.50715 0.51711 0.52296 0.55988 0.58670 0.60452 0.62938 0.64504 0.65852 0.70463 0.70740 0.72796 0.76474 0.82099 0.84465 0.85897 0.87411 0.91005 0.96670 0.99436 1.04395 1.04785 1.08104 1.10046 1.27888 1.32662 1.34246 1.39468 1.41142 5.88193 5.88382 5.89765 8.63131 22.33437 22.44443 22.55900 31.27925 31.41418 31.43248 31.47305 31.49737 217.50477 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl N N N N N C C C H H H H H H -0.036587 -0.202792 -0.047610 -0.162729 -0.614111 -0.082464 -0.338697 -0.560406 0.280817 0.282688 0.225607 0.297803 0.268740 0.333999 0.355741 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl N N N N N C C C -0.036587 -0.202792 -0.047610 -0.162729 0.075629 -0.082464 0.169599 0.006137 0.280817 0.00000 1.20605760e+00 1.98613373e+00 3.44346389e-01 9.90243349e+01 2.36110259e+00 7.58585752e+01 9.67416620e+00 -1.51613024e-01 4.40592630e+01 -0.0009 -0.0006 -0.0004 6.0413 6.2341 10.4999 39.8040 77.9580 82.3872 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 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 39.5545 77.8711 82.3862 222.7231 246.0609 258.7849 273.1288 356.1205 417.2211 478.8863 639.5623 657.9964 696.0776 722.4719 755.6624 771.1893 871.2764 946.6721 982.2875 1026.4769 1040.5429 1051.2528 1137.8899 1210.2485 1240.9498 1263.4665 1305.3662 1355.9060 1407.2317 1458.2861 1470.5304 1584.3143 1636.9180 3021.3329 3066.0605 3101.4669 3155.2906 3568.5261 3709.1700 4.5197 2.7515 6.4291 5.3076 1.5067 4.7286 2.5574 3.9096 3.4007 1.2099 10.5889 6.5476 9.6583 6.4913 4.6347 1.3008 3.7452 8.3633 2.1839 1.8033 3.5382 3.5315 3.7648 2.2440 3.0066 1.1673 1.2214 1.3252 4.8453 1.0849 1.0987 2.0229 1.9506 1.0649 1.0578 1.0995 1.1117 1.0452 1.1052 0.0042 0.0098 0.0257 0.1551 0.0537 0.1866 0.1124 0.2921 0.3488 0.1635 2.5519 1.6702 2.7572 1.9963 1.5593 0.4558 1.6751 4.4160 1.2416 1.1195 2.2571 2.2995 2.8721 1.9365 2.7279 1.0979 1.2262 1.4355 5.6533 1.3593 1.3999 2.9917 3.0794 5.7275 5.8587 6.2315 6.5211 7.8420 8.9583 5.6480 3.9423 12.6696 0.6552 38.4470 27.9015 12.8705 42.7289 4.9770 214.3610 3.1370 43.8954 6.0146 6.3750 10.1940 9.9089 22.8826 18.8098 3.4542 5.5801 21.0003 12.1634 6.0008 7.4679 0.7308 10.9329 1.9575 2.1151 81.4135 3.9708 22.4691 34.2583 310.6116 15.4055 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