Gaussian 09 GINC-KIMIK2071 CBGUSER 000272920 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.18009999999992 0 1 AuxInfo=1/0/N:14,13,12,11,8,9,10,7,4,5,6,3,2,1/CRV:1.2,3.3,4.3,5.3,6.3,7.3,8.1,9.2,10.2,11.2/rA:20SNNN2N2N2N1C3C3C3C3C3CC2HHHHHH/rB:;s2;;;;;s4;s2s5s8;s1s6s8;s3s4;s5s6;s1;s7s13;s2;s3;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3296.inp" -scrdir="/scratch/" chk=000272920.chk nprocshared=4 mem=3GB #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 000272920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 11 12 13 13 13 10 13 3 9 15 11 16 8 11 9 12 10 12 14 9 10 17 18 14 19 20 1.7422 1.825 1.4428 1.4201 1.0396 1.4581 1.0432 1.4201 1.2965 1.3661 1.3704 1.3665 1.3609 1.1561 1.4345 1.4016 1.104 1.1038 1.4405 1.1171 1.1168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 10 3 3 9 2 2 11 8 9 10 4 4 9 2 2 5 1 1 6 3 3 4 5 5 6 1 1 1 14 14 19 1 2 2 2 3 3 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 9 15 15 11 16 16 11 12 12 9 10 10 5 8 8 6 8 8 4 17 17 6 18 18 14 19 20 19 20 20 102.4855 116.7973 109.0528 114.2383 116.0581 105.9713 111.107 116.8581 116.2837 117.4794 121.0965 122.0294 116.8276 117.826 120.0573 121.9325 119.1831 119.0539 121.762 126.8251 112.5638 120.3952 125.6419 116.6595 117.698 105.3954 110.9141 110.8713 112.1744 112.2076 105.3991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 7 7 14 14 13 13 17 17 -1 -2 180.4333 estimate D2E/DX2|estimate D2E/DX2 179.9956 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 13 13 10 10 10 9 9 15 15 3 3 15 15 2 2 16 16 11 11 8 8 12 12 9 9 12 12 10 10 4 4 10 10 4 4 9 9 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 10 10 13 13 13 3 3 3 3 9 9 9 9 11 11 11 11 8 8 11 11 9 9 12 12 10 10 12 12 9 9 9 9 10 10 10 10 6 8 14 19 20 11 16 11 16 5 8 5 8 4 17 4 17 9 10 3 17 2 8 6 18 1 8 5 18 2 5 2 5 1 6 1 6 -0.3527 -179.996 -178.867 -57.245 59.4949 -16.343 -140.1849 -147.7202 88.4379 -167.7561 17.0806 -38.819 146.0177 10.0768 -175.294 131.2127 -54.1581 2.9124 -179.6469 -3.0493 -177.2981 -172.1191 2.948 -0.9704 179.3257 -178.6556 0.9777 -0.9851 178.716 -10.4083 174.6323 172.023 -2.9363 2.9575 -176.6763 -179.4984 0.8679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 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 20 20 20 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= 5050 NPrTT= 25962 LenC2= 4544 LenP2D= 15401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.91D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00230 0.00932 0.01138 0.01587 0.01730 0.01824 0.01905 0.02054 0.02128 0.02159 0.02558 0.02891 0.04601 0.04833 0.08242 0.10337 0.10666 0.12051 0.13446 0.13941 0.15763 0.16014 0.16183 0.19500 0.22041 0.23208 0.23749 0.23899 0.24384 0.24934 0.25011 0.25330 0.27026 0.29704 0.30500 0.31879 0.32030 0.33262 0.33687 0.37795 0.39261 0.40146 0.40751 0.41020 0.41374 0.43218 0.44156 0.48240 0.49547 0.51171 0.52854 0.64501 1.32050 RFO step: Lambda=-3.66773489D-07. 1 2 0.00052563 0.00000041 0.00000067 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 3.44177 3.61244 2.73115 2.65671 1.93675 2.65162 1.93851 2.70349 2.48022 2.57089 2.58803 2.59825 2.56320 2.25539 2.69748 2.66476 2.07142 2.06652 2.76159 2.08056 2.08070 1.69440 2.05512 1.99503 2.03235 2.06853 1.97119 2.05280 2.02046 2.00854 2.03630 2.13768 2.12459 2.02057 2.04911 2.07683 2.15693 2.08793 2.06545 2.12952 2.20437 1.98864 2.09015 2.21289 2.03011 2.04018 1.90761 1.88851 1.88626 1.94438 1.94547 1.88985 3.15942 3.14210 -0.00094 -3.11749 3.11997 -1.04299 0.99979 0.02449 -2.47839 -2.45677 1.32354 -3.11752 -0.00177 -0.65021 2.46554 0.01478 -3.13477 2.48813 -0.66141 0.09301 -3.07820 -0.07129 3.07868 -3.13340 0.03533 0.01661 -3.12679 -3.10237 0.01323 -0.04050 3.10291 -0.05842 3.05564 3.11115 -0.05798 0.03377 -3.08215 -3.13557 0.03170 0.00000 0.00009 -0.00008 -0.00013 -0.00001 0.00008 0.00001 -0.00002 -0.00005 0.00003 -0.00008 -0.00016 0.00007 -0.00027 0.00004 0.00001 -0.00001 0.00000 -0.00008 0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00001 -0.00004 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00010 -0.00001 0.00000 0.00005 0.00006 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00004 0.00001 0.00000 -0.00003 0.00004 0.00001 0.00002 -0.00004 0.00004 -0.00002 0.00000 0.00003 -0.00005 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00009 0.00011 -0.00010 0.00000 -0.00001 0.00006 0.00002 -0.00004 0.00000 0.00001 -0.00003 -0.00008 0.00006 -0.00004 0.00005 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00016 0.00002 0.00013 0.00009 -0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00004 0.00000 0.00000 0.00004 -0.00003 0.00002 -0.00003 0.00001 -0.00004 -0.00003 -0.00004 0.00000 0.00008 0.00003 0.00011 -0.00137 0.00008 -0.00014 0.00010 0.00006 0.00006 0.00120 0.00080 0.00091 0.00052 -0.00124 -0.00074 -0.00101 -0.00051 -0.00080 -0.00097 -0.00037 -0.00055 0.00061 0.00057 -0.00011 0.00007 0.00038 -0.00015 -0.00027 0.00077 -0.00030 -0.00006 0.00037 -0.00067 -0.00017 0.00037 -0.00013 0.00041 -0.00002 -0.00026 -0.00006 -0.00029 0.00038 0.00066 0.00007 -0.00038 -0.00006 0.00028 0.00008 -0.00002 -0.00013 0.00021 -0.00015 -0.00036 0.00018 -0.00015 0.00001 -0.00001 0.00004 0.00003 -0.00021 0.00000 0.00000 -0.00014 0.00034 0.00001 0.00046 -0.00029 -0.00015 -0.00057 0.00022 0.00016 -0.00006 -0.00012 0.00015 -0.00004 0.00023 -0.00005 -0.00020 0.00003 -0.00024 0.00022 -0.00011 -0.00008 0.00018 -0.00007 0.00012 -0.00005 -0.00032 -0.00029 -0.00021 0.00034 0.00024 0.00020 -0.00009 0.00059 0.00005 -0.00007 0.00038 0.00043 0.00040 -0.00015 0.00153 -0.00148 0.00020 0.00034 -0.00074 0.00153 0.00045 0.00115 -0.00074 -0.00045 -0.00234 0.00006 -0.00004 -0.00108 0.00091 -0.00050 0.00063 -0.00079 -0.00003 -0.00012 0.00001 0.00048 -0.00028 0.00084 -0.00031 0.00092 -0.00022 0.00011 -0.00002 0.00001 -0.00011 0.00047 0.00077 -0.00002 -0.00038 -0.00007 0.00033 0.00009 -0.00006 -0.00013 0.00021 -0.00018 -0.00044 0.00024 -0.00019 0.00006 0.00000 0.00001 0.00001 -0.00023 -0.00002 -0.00001 -0.00013 0.00032 0.00002 0.00062 -0.00027 -0.00001 -0.00048 0.00017 0.00013 -0.00006 -0.00011 0.00014 -0.00003 0.00025 -0.00006 -0.00020 0.00007 -0.00029 0.00022 -0.00012 -0.00004 0.00014 -0.00005 0.00009 -0.00004 -0.00035 -0.00031 -0.00025 0.00034 0.00032 0.00023 0.00002 -0.00078 0.00014 -0.00022 0.00048 0.00049 0.00046 0.00104 0.00233 -0.00057 0.00072 -0.00090 -0.00148 0.00052 -0.00006 0.00036 -0.00171 -0.00082 -0.00288 0.00067 0.00053 -0.00119 0.00099 -0.00012 0.00048 -0.00106 0.00074 -0.00042 -0.00005 0.00085 -0.00095 0.00067 0.00006 0.00080 0.00018 0.00009 -0.00028 -0.00004 -0.00041 3.44224 3.61321 2.73113 2.65634 1.93668 2.65196 1.93861 2.70343 2.48009 2.57110 2.58785 2.59781 2.56344 2.25520 2.69754 2.66476 2.07143 2.06653 2.76135 2.08054 2.08069 1.69427 2.05543 1.99506 2.03297 2.06827 1.97117 2.05232 2.02063 2.00868 2.03625 2.13757 2.12472 2.02054 2.04936 2.07677 2.15673 2.08800 2.06517 2.12974 2.20426 1.98860 2.09029 2.21284 2.03020 2.04014 1.90725 1.88820 1.88601 1.94472 1.94579 1.89007 3.15943 3.14132 -0.00081 -3.11771 3.12045 -1.04249 1.00025 0.02553 -2.47606 -2.45733 1.32426 -3.11842 -0.00325 -0.64969 2.46548 0.01513 -3.13648 2.48731 -0.66430 0.09368 -3.07767 -0.07248 3.07967 -3.13352 0.03581 0.01556 -3.12605 -3.10278 0.01317 -0.03965 3.10196 -0.05775 3.05569 3.11195 -0.05780 0.03386 -3.08242 -3.13561 0.03129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000047 0.002534 0.000526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.459211e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 11 12 13 13 13 10 13 3 9 15 11 16 8 11 9 12 10 12 14 9 10 17 18 14 19 20 1.8213 1.9116 1.4453 1.4059 1.0249 1.4032 1.0258 1.4306 1.3125 1.3605 1.3695 1.3749 1.3564 1.1935 1.4274 1.4101 1.0961 1.0936 1.4614 1.101 1.1011 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 10 3 3 9 2 2 11 8 9 10 4 4 9 2 2 5 1 1 6 3 3 4 5 5 6 1 1 1 14 14 19 1 2 2 2 3 3 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 9 15 15 11 16 16 11 12 12 9 10 10 5 8 8 6 8 8 4 17 17 6 18 18 14 19 20 19 20 20 97.082 117.7494 114.307 116.4449 118.5183 112.9407 117.617 115.7638 115.0811 116.6715 122.48 121.7298 115.7702 117.4055 118.9937 123.583 119.6295 118.3416 122.0126 126.3013 113.9404 119.7567 126.7895 116.3169 116.8936 109.2979 108.2039 108.0748 111.4048 111.467 108.2802 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A32 7 14 13 17 -1 181.0212 -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 13 13 10 10 10 9 9 15 15 3 3 15 15 2 2 16 16 11 11 8 8 12 12 9 9 12 12 10 10 4 4 10 10 4 4 9 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 10 10 13 13 13 3 3 3 3 9 9 9 9 11 11 11 11 8 8 11 11 9 9 12 12 10 10 12 12 9 9 9 9 10 10 10 6 8 14 19 20 11 16 11 16 5 8 5 8 4 17 4 17 9 10 3 17 2 8 6 18 1 8 5 18 2 5 2 5 1 6 1 -0.0541 -178.619 178.761 -59.7588 57.284 1.4029 -142.0016 -140.7623 75.8332 -178.6207 -0.1013 -37.2545 141.2649 0.8467 -179.6089 142.5594 -37.8962 5.3293 -176.3679 -4.0844 176.3953 -179.5304 2.0242 0.9517 -179.1517 -177.7525 0.7579 -2.3203 177.7836 -3.3471 175.075 178.2559 -3.322 1.9349 -176.594 -179.655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.18009999999992 AuxInfo=1/0/N:14,13,12,11,8,9,10,7,4,5,6,3,2,1/CRV:1.2,3.3,4.3,5.3,6.3,7.3,8.1,9.2,10.2,11.2/rA:20SNNN2N2N2N1C3C3C3C3C3CC2HHHHHH/rB:;s2;;;;;s4;s2s5s8;s1s6s8;s3s4;s5s6;s1;s7s13;s2;s3;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.184337 0.000000 5.328917 1.442752 0.000000 3.018569 2.887797 2.464415 0.000000 4.533858 2.386248 3.673367 3.739703 0.000000 2.687827 4.184783 5.032877 3.721963 2.429655 0.000000 3.552391 8.723821 8.849942 6.450167 7.758934 5.444725 0.000000 2.715049 2.472877 2.814597 1.420133 2.448871 2.418338 6.259017 0.000000 4.029684 1.420122 2.438380 2.485717 1.366109 2.770915 7.509274 1.434475 0.000000 1.742202 3.720113 4.214699 2.468318 2.791772 1.366531 5.105098 1.401609 2.415989 0.000000 4.314553 2.460868 1.458116 1.296536 4.112890 4.733379 7.719010 2.315486 2.748366 3.613436 0.000000 3.940977 3.618229 4.761568 4.150967 1.370354 1.360869 6.799583 2.732394 2.324237 2.331434 4.869718 0.000000 1.824992 6.500356 6.904766 4.754673 5.235250 2.864252 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-0.06573 0.07929 -0.28053 -0.06410 0.09972 -0.35206 -0.24213 -0.04060 0.01121 0.09452 -0.23162 -0.01663 -0.08329 0.03931 -0.41136 0.50557 0.32116 -0.12572 0.07679 -0.08839 0.10842 -0.09557 -0.10513 -0.15112 0.02383 -0.19591 -0.13539 0.44337 0.66226 0.91887 0.45640 -0.13323 -0.01100 -0.73762 -0.98818 -0.57530 -0.60050 -1.20942 1.96367 -0.52282 -0.15529 -0.48182 0.56581 0.19960 -0.04361 -0.05887 0.15207 0.31663 0.00570 0.13272 0.10744 0.11115 -0.02634 -0.01976 -0.01110 -0.17396 -0.10094 -0.01138 -0.05392 -0.02900 0.00238 -0.00297 -0.02898 -0.01514 0.01898 -0.00889 -0.00366 1 S 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 S 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74107 1.22730 0.97832 1.00664 1.09581 0.83806 1.78823 1.79747 1.81041 0.21208 0.21041 0.20859 0.57520 0.69714 0.85840 0.23555 0.47741 0.86803 1.15935 0.83090 0.84075 0.78515 0.97141 0.85094 1.21031 0.17301 0.05772 0.46816 1.15948 0.83083 0.85343 0.77589 1.01186 0.83122 1.15328 0.21405 0.04657 0.42061 1.15972 0.83034 0.88649 0.73590 1.06273 0.99317 0.88665 0.07678 0.09253 0.29026 1.15972 0.83038 0.88412 0.73859 1.06009 0.99541 0.88224 0.12548 0.07286 0.30153 1.15969 0.83037 0.87879 0.74923 1.12578 0.94122 0.87977 0.20932 -0.07601 0.30855 1.16038 0.82964 0.95062 0.73045 1.00300 0.90408 0.83143 0.16075 0.18927 0.20801 1.17421 0.81405 0.75499 0.32305 0.91768 0.84724 0.86613 -0.11994 0.04768 0.22296 1.17439 0.81410 0.77686 0.26042 0.86206 0.90463 0.78119 0.04454 0.03990 0.19854 1.17430 0.81393 0.75196 0.64934 0.91942 0.88979 0.80318 0.08367 0.01458 0.25938 1.17449 0.81424 0.78462 0.46089 0.84536 0.93454 0.76187 0.14274 0.14083 0.19970 1.17448 0.81422 0.78413 0.48569 0.83997 0.96387 0.74288 0.20938 0.15358 0.20078 1.17418 0.81426 0.71809 0.79133 0.82039 0.90475 0.99110 0.07151 0.09825 0.30513 1.17454 0.81376 0.77805 0.29291 0.90830 0.85395 0.79877 0.13274 0.17322 0.18284 0.48567 0.17644 0.49106 0.18070 0.50767 0.23666 0.50976 0.24149 0.49129 0.19318 0.49178 0.19341 6.5897 -0.8259 -0.2656 6.6465 -92.3378 -87.9039 -88.0461 20.8349 -1.7509 -2.5240 -2.9085 1.5254 1.3832 20.8349 -1.7509 -2.5240 258.7740 -10.4363 -2.1581 32.3683 -29.3890 -6.9684 3.1265 -6.7891 -2.4270 -11.1844 -4300.9498 -905.8149 -102.3492 444.2709 -63.6304 150.8393 -7.8770 -11.1049 -10.1113 -809.4145 -630.3409 -189.4517 -48.0756 -13.1785 20.3917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.18009999999992 AuxInfo=1/0/N:14,13,12,11,8,9,10,7,4,5,6,3,2,1/CRV:1.2,3.3,4.3,5.3,6.3,7.3,8.1,9.2,10.2,11.2/rA:20SNNN2N2N2N1C3C3C3C3C3CC2HHHHHH/rB:;s2;;;;;s4;s2s5s8;s1s6s8;s3s4;s5s6;s1;s7s13;s2;s3;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.223530 0.000000 5.330300 1.445262 0.000000 3.052041 2.878113 2.423246 0.000000 4.618354 2.363899 3.674282 3.762787 0.000000 2.771946 4.168169 5.016119 3.745944 2.437282 0.000000 3.759388 8.915300 9.088680 6.765697 7.849069 5.479188 0.000000 2.782822 2.441213 2.770864 1.430626 2.456993 2.436083 6.488499 0.000000 4.089775 1.405872 2.440767 2.505507 1.360455 2.762457 7.669720 1.427444 0.000000 1.821306 3.695328 4.179674 2.481348 2.797242 1.374936 5.266994 1.410131 2.403397 0.000000 4.361701 2.448295 1.403179 1.312476 4.129900 4.760089 8.064105 2.324130 2.769966 3.631496 0.000000 4.016089 3.590365 4.743762 4.160527 1.369528 1.356386 6.815870 2.731397 2.303486 2.324754 4.878438 0.000000 1.911621 6.491767 6.901976 4.817915 5.215761 2.825315 2.654766 4.156910 5.166435 2.798204 6.114571 4.162907 0.000000 2.763391 7.802579 8.064506 5.813622 6.661763 4.285787 1.193503 5.398232 6.525844 4.124741 7.123826 5.623328 1.461368 0.000000 6.029906 1.024883 2.087723 3.759170 2.594037 4.713903 9.664104 3.272958 2.076099 4.429918 3.257772 3.920871 7.188968 8.534029 0.000000 6.169410 2.072881 1.025818 3.244168 4.381080 5.862624 9.916649 3.662706 3.246735 5.053897 2.087033 5.522239 7.760638 8.907540 2.544031 0.000000 4.981407 3.406205 2.102075 2.086194 5.223325 5.763283 8.542445 3.339922 3.863731 4.553703 1.096147 5.960477 6.832570 7.699060 4.126083 2.406526 0.000000 4.863124 4.456808 5.712652 5.253082 2.097474 2.092255 7.234475 3.824630 3.286998 3.308709 5.945511 1.093556 4.637708 6.063183 4.626720 6.447453 7.033417 0.000000 2.486251 6.492415 7.025758 5.121355 5.039532 2.671677 3.220336 4.298432 5.142973 2.933848 6.362664 3.914980 1.100983 2.126533 7.204938 7.814142 7.143062 4.275910 0.000000 2.484490 6.461465 7.002133 5.072811 4.984536 2.631386 3.221704 4.262989 5.105721 2.908050 6.334566 3.852123 1.101059 2.127356 7.029601 7.924260 7.123737 4.196405 1.784649 0.000000 1.4484762 0.3407288 0.2765810 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= 154 154 154 154 154 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5050 NPrTT= 25962 LenC2= 4525 LenP2D= 15328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.93D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -995.817895817777 -995.762595624525 0.055300193251 -995.924124152701 -0.161528528176 -995.932665178214 -0.008541025513 -995.966401658504 -0.033736480290 -995.968289479950 -0.001887821446 -995.968511386035 -0.000221906086 -995.968537020073 -0.000025634037 -995.968540267978 -0.000003247905 -995.968577486614 -0.000037218636 -995.968576992632 0.000000493981 -995.968577594397 -0.000000601765 -995.968577682316 -0.000000087919 -995.968577710742 -0.000000028426 -995.968577712231 -0.000000001489 -995.968577712332 -0.000000000101 -995.968577712349 -0.000000000017 -995.968577712351 -0.000000000002 -995.968577712 18 9.925805150494e+02 -4.154926809017e+03 1.258410752415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.59257190e+00 -3.24928067e-01 -1.04488289e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.000347923 0.041708349 0.000981832 -0.005324429 -0.021815285 0.017572283 -0.006772325 0.027342532 -0.017651182 -0.006790022 0.004150047 0.000012155 0.005228175 -0.000420857 -0.001460474 -0.000499853 -0.016453031 -0.001717755 -0.068252245 0.046873999 -0.001052804 0.017472748 -0.004597709 0.001650761 -0.006757277 -0.005306166 -0.007834394 0.015002167 -0.017457536 0.000488466 0.021997070 0.000435165 0.004784593 -0.000202910 0.004934523 0.002331839 -0.001816918 -0.035313182 -0.000360668 0.049420977 -0.042883391 0.000799315 -0.008294190 -0.001146613 -0.007000016 -0.002575546 0.004232460 0.010419096 -0.000562279 -0.005046958 -0.002522652 0.000523698 0.007106801 0.000399900 -0.000737586 0.006891321 0.005370492 -0.000711332 0.006765531 -0.005210787 0.068252245 0.017526934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.983487425136 -995.983504087162 -0.000016662026 -995.983503697860 0.000000389302 -995.983504286547 -0.000000588687 -995.983504320027 -0.000000033480 -995.983504331430 -0.000000011403 -995.983504332882 -0.000000001452 -995.983504332996 -0.000000000114 -995.983504332967 0.000000000029 -995.983504332990 -0.000000000023 -995.983504333 10 9.922339542721e+02 -4.138743159104e+03 1.250608340547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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 -88.116651 -14.094942 -14.085111 -14.024754 -14.022694 -14.022688 -14.021524 -10.017399 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 S 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74112 1.22723 0.97930 1.00630 1.09950 0.86651 1.78732 1.79510 1.81085 0.21262 0.21124 0.20893 0.55671 0.65912 0.85853 0.28283 0.48383 0.90033 1.15921 0.83109 0.82863 0.75765 0.99426 0.85062 1.22109 0.18278 0.07629 0.45049 1.15926 0.83115 0.83719 0.71422 1.02482 0.84655 1.18811 0.19489 0.07012 0.43197 1.15975 0.83031 0.88644 0.75269 1.04015 0.98165 0.90522 0.07852 0.10917 0.30089 1.15973 0.83035 0.88632 0.73949 1.05221 0.99934 0.88523 0.11561 0.07903 0.30100 1.15971 0.83035 0.88082 0.75486 1.12394 0.93802 0.87824 0.21311 -0.08346 0.31016 1.16046 0.82960 0.95640 0.75488 1.01491 0.85800 0.82760 0.16763 0.20848 0.22472 1.17424 0.81404 0.75592 0.32978 0.91743 0.85061 0.85401 -0.13172 0.04672 0.22304 1.17438 0.81409 0.77776 0.23756 0.85909 0.91133 0.78889 0.03504 0.03457 0.20088 1.17439 0.81396 0.74554 0.68479 0.89678 0.87355 0.79249 0.08715 0.01770 0.25885 1.17445 0.81430 0.78518 0.42020 0.85574 0.94007 0.76474 0.13918 0.13551 0.19652 1.17446 0.81422 0.78445 0.47607 0.84369 0.96682 0.74706 0.21003 0.15757 0.20164 1.17426 0.81424 0.71973 0.79014 0.80225 0.88186 0.99378 0.07451 0.11765 0.28169 1.17462 0.81379 0.78324 0.32464 0.91114 0.82013 0.77950 0.10820 0.19179 0.19496 0.48804 0.17519 0.49188 0.17750 0.51164 0.23496 0.51473 0.23372 0.49806 0.18553 0.49753 0.18506 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N N N N N N C C C C C C C H H H H H H 0.312623 -0.352106 -0.298279 -0.044789 -0.048309 -0.005751 -0.002685 0.165930 0.166421 -0.345196 -0.225890 -0.376017 -0.650118 -0.101996 0.336765 0.330627 0.253393 0.251552 0.316415 0.317409 0.00000 3.20653816e+00 -1.79291945e-01 -8.96776162e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.1502 -0.4557 -0.2279 8.1661 -91.9254 -87.5710 -88.0366 20.1637 0.2059 -3.0452 -2.7477 1.6067 1.1411 20.1637 0.2059 -3.0452 324.3310 -10.5255 -1.8579 31.0681 -13.6668 -7.5425 7.7857 -8.4869 -2.6523 -10.5044 -4567.5108 -900.6088 -101.4863 419.1574 -0.1204 125.9910 -15.7241 2.2902 -13.1056 -792.9704 -649.0890 -188.2734 -55.2304 -7.3042 12.2723 0 -995.9835043 7.619E-9 9.333E-5 -2.0428815,1.1945325,0.848349,14.9912056,0.1530537,-2.2640345 C01 [X(C7H6N6S1)] 3.2065382 -0.1792919 -0.0896776 @ 0.000049719 0.000103935 -0.000010184 -0.000169555 0.000052640 0.000086570 0.000096206 -0.000175127 0.000042123 0.000070389 -0.000029036 0.000031903 -0.000125206 -0.000029410 0.000064129 -0.000038176 0.000214169 0.000018369 0.000243617 -0.000105816 0.000004667 -0.000063795 0.000081374 -0.000007241 0.000215294 0.000022070 -0.000049523 -0.000021273 -0.000217304 0.000053159 -0.000116569 0.000062235 -0.000157529 0.000129542 -0.000054674 -0.000120203 -0.000197636 -0.000064502 0.000016699 -0.000142956 0.000145225 -0.000030675 0.000012146 0.000000511 -0.000033217 -0.000001328 0.000016998 -0.000014738 0.000015450 -0.000018002 0.000054090 -0.000011192 0.000004947 0.000051984 0.000026374 -0.000005249 0.000007752 0.000028950 -0.000004985 -0.000008132 200.18009999999992 AuxInfo=1/0/N:14,13,12,11,8,9,10,7,4,5,6,3,2,1/CRV:1.2,3.3,4.3,5.3,6.3,7.3,8.1,9.2,10.2,11.2/rA:20SNNN2N2N2N1C3C3C3C3C3CC2HHHHHH/rB:;s2;;;;;s4;s2s5s8;s1s6s8;s3s4;s5s6;s1;s7s13;s2;s3;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000272920 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H6N6S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.18009999999992 0 1 AuxInfo=1/0/N:14,13,12,11,8,9,10,7,4,5,6,3,2,1/CRV:1.2,3.3,4.3,5.3,6.3,7.3,8.1,9.2,10.2,11.2/rA:20SNNN2N2N2N1C3C3C3C3C3CC2HHHHHH/rB:;s2;;;;;s4;s2s5s8;s1s6s8;s3s4;s5s6;s1;s7s13;s2;s3;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13754.inp" -scrdir="/scratch/" chk=000272920-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 000272920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 0 2 2 2 2 2 2 0 0 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 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| 0.000246 0.000094 0.007339 0.001952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.031498e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 899.9173359041 160 372 160 53 53 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.18009999999992 AuxInfo=1/0/N:14,13,12,11,8,9,10,7,4,5,6,3,2,1/CRV:1.2,3.3,4.3,5.3,6.3,7.3,8.1,9.2,10.2,11.2/rA:20SNNN2N2N2N1C3C3C3C3C3CC2HHHHHH/rB:;s2;;;;;s4;s2s5s8;s1s6s8;s3s4;s5s6;s1;s7s13;s2;s3;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.223531 0.000000 5.330300 1.445262 0.000000 3.052042 2.878113 2.423245 0.000000 4.618354 2.363899 3.674282 3.762787 0.000000 2.771946 4.168169 5.016119 3.745944 2.437282 0.000000 3.759389 8.915300 9.088679 6.765697 7.849069 5.479188 0.000000 2.782822 2.441212 2.770863 1.430626 2.456993 2.436083 6.488499 0.000000 4.089775 1.405871 2.440767 2.505508 1.360454 2.762457 7.669720 1.427444 0.000000 1.821306 3.695328 4.179673 2.481348 2.797242 1.374935 5.266994 1.410132 2.403398 0.000000 4.361701 2.448296 1.403179 1.312475 4.129900 4.760090 8.064105 2.324130 2.769967 3.631496 0.000000 4.016090 3.590364 4.743762 4.160528 1.369527 1.356387 6.815871 2.731397 2.303486 2.324754 4.878439 0.000000 1.911621 6.491767 6.901976 4.817916 5.215761 2.825314 2.654767 4.156910 5.166436 2.798204 6.114572 4.162907 0.000000 2.763391 7.802579 8.064505 5.813622 6.661763 4.285787 1.193503 5.398232 6.525844 4.124740 7.123826 5.623328 1.461368 0.000000 6.029906 1.024883 2.087723 3.759170 2.594038 4.713903 9.664104 3.272958 2.076100 4.429918 3.257772 3.920871 7.188968 8.534029 0.000000 6.169410 2.072882 1.025818 3.244168 4.381080 5.862624 9.916649 3.662705 3.246735 5.053897 2.087033 5.522239 7.760638 8.907540 2.544031 0.000000 4.981406 3.406205 2.102075 2.086192 5.223324 5.763282 8.542445 3.339922 3.863731 4.553702 1.096146 5.960476 6.832569 7.699060 4.126083 2.406525 0.000000 4.863124 4.456807 5.712652 5.253083 2.097475 2.092255 7.234475 3.824631 3.286998 3.308709 5.945512 1.093556 4.637708 6.063182 4.626721 6.447453 7.033416 0.000000 2.486251 6.492415 7.025757 5.121355 5.039531 2.671677 3.220337 4.298432 5.142972 2.933847 6.362664 3.914980 1.100984 2.126533 7.204938 7.814142 7.143061 4.275909 0.000000 2.484491 6.461466 7.002133 5.072812 4.984536 2.631386 3.221704 4.262989 5.105721 2.908050 6.334567 3.852123 1.101058 2.127355 7.029602 7.924260 7.123736 4.196405 1.784649 0.000000 C7H6N6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.18009999999992 AuxInfo=1/0/N:14,13,12,11,8,9,10,7,4,5,6,3,2,1/CRV:1.2,3.3,4.3,5.3,6.3,7.3,8.1,9.2,10.2,11.2/rA:20SNNN2N2N2N1C3C3C3C3C3CC2HHHHHH/rB:;s2;;;;;s4;s2s5s8;s1s6s8;s3s4;s5s6;s1;s7s13;s2;s3;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.4484761 0.3407288 0.2765810 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= 5050 NPrTT= 25962 LenC2= 4525 LenP2D= 15328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.93D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -995.830467190227 -995.752298791583 0.078168398644 -995.940908675470 -0.188609883887 -995.936761753810 0.004146921661 -995.980215280438 -0.043453526628 -995.982903118123 -0.002687837685 -995.983445267318 -0.000542149194 -995.983508296074 -0.000063028756 -995.983517181146 -0.000008885072 -995.983519016681 -0.000001835534 -995.983501768825 0.000017247856 -995.983501744953 0.000000023871 -995.983501767965 -0.000000023012 -995.983501931026 -0.000000163061 -995.983501945726 -0.000000014700 -995.983501945971 -0.000000000245 -995.983501946180 -0.000000000209 -995.983501946202 -0.000000000022 -995.983501946177 0.000000000025 -995.983501946 19 9.922339779997e+02 -4.138743149124e+03 1.250608333275e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 402653184 MDV= 319601975 LenX= 319601975 LenY= 319575934 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= 12880 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046405. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 9.00D-15 1.59D-09 XBig12= 6.48D+02 1.57D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.00D-15 1.59D-09 XBig12= 2.54D+02 3.31D+00. 60 vectors produced by pass 2 Test12= 9.00D-15 1.59D-09 XBig12= 1.53D+00 2.10D-01. 60 vectors produced by pass 3 Test12= 9.00D-15 1.59D-09 XBig12= 1.63D-03 4.81D-03. 56 vectors produced by pass 4 Test12= 9.00D-15 1.59D-09 XBig12= 5.53D-07 6.60D-05. 16 vectors produced by pass 5 Test12= 9.00D-15 1.59D-09 XBig12= 5.67D-11 1.06D-06. 2 vectors produced by pass 6 Test12= 9.00D-15 1.59D-09 XBig12= 8.04D-15 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 314 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.763 -4.613 139.154 0.800 -1.156 56.469 467.670 -9.843 305.347 1.452 -1.852 86.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT713.500S 2018-03-13T23:36:56.000+01:00 -88.11665 -14.09494 -14.08511 -14.02475 -14.02269 -14.02269 -14.02152 -10.01740 -10.01003 -9.99052 -9.98389 -9.97301 -9.97032 -9.95760 -7.71695 -5.74044 -5.73513 -5.72613 -0.98367 -0.92799 -0.88192 -0.84729 -0.84292 -0.80371 -0.75372 -0.71811 -0.66080 -0.65149 -0.59948 -0.56246 -0.55379 -0.52388 -0.50183 -0.48470 -0.46892 -0.43398 -0.43012 -0.42323 -0.41064 -0.39606 -0.37562 -0.34255 -0.32727 -0.30672 -0.30579 -0.29792 -0.29303 -0.28544 -0.27699 -0.24986 -0.22311 -0.21897 -0.18780 -0.10291 -0.07543 -0.05438 -0.03288 -0.01299 -0.00833 0.01226 0.03100 0.05324 0.07186 0.08302 0.09759 0.10764 0.13099 0.13686 0.14662 0.15432 0.17285 0.17990 0.19457 0.21109 0.22154 0.22738 0.23832 0.24524 0.25732 0.26103 0.26646 0.27829 0.28315 0.29978 0.32126 0.32300 0.32837 0.33081 0.34240 0.35568 0.36643 0.38536 0.38745 0.40570 0.40726 0.42988 0.43452 0.44806 0.46341 0.47807 0.50529 0.50811 0.52368 0.54006 0.55144 0.56330 0.58863 0.59426 0.60580 0.61312 0.62381 0.63844 0.65509 0.66575 0.68247 0.69614 0.70347 0.75876 0.77191 0.79104 0.80380 0.82268 0.84690 0.86649 0.89371 0.90919 0.91567 0.95783 0.99492 1.03238 1.04251 1.07113 1.09388 1.13700 1.17768 1.23780 1.27075 1.30492 1.34485 1.39768 1.41427 1.51007 5.10379 5.13869 5.23888 7.42781 22.31195 22.41407 22.44076 22.45948 22.55811 22.62073 22.69735 31.37059 31.43687 31.47407 31.49548 31.51512 31.53277 191.68223 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N N N N N N C C C C C C C H H H H H H 0.312619 -0.352102 -0.298270 -0.044779 -0.048314 -0.005764 -0.002686 0.165891 0.166432 -0.345173 -0.225894 -0.376001 -0.650118 -0.101996 0.336764 0.330626 0.253393 0.251552 0.316415 0.317408 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S N N N N N N C C C C C C C 0.312619 -0.015339 0.032356 -0.044779 -0.048314 -0.005764 -0.002686 0.165891 0.166432 -0.345173 0.027499 -0.124449 -0.016296 -0.101996 0.00000 3.20771006e+00 1.61191455e-01 8.23139370e-02 2.25762895e+02 -4.61279330e+00 1.39153907e+02 7.99841730e-01 -1.15637241e+00 5.64687324e+01 -7.5868 -0.0019 0.0016 0.0022 1.9509 8.8889 23.7385 65.2647 79.8954 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 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