Gaussian 09 GINC-KIMIK2120 CBGUSER 000151444 EM64L-G09RevD.01 2-Sep-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 132.07639999999998 0 1 AuxInfo=1/0/N:6,7,8,9,10,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,7.2,9.1/rA:20OO1NN2CCCCC3C3HHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s5;s3;s1s2s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24485.inp" -scrdir="/scratch/" chk=000151444.chk nprocshared=8 mem=21GB #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 000151444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 4 10 10 4 5 9 6 7 8 11 12 13 14 15 16 17 18 19 10 20 1.4073 1.3715 1.2168 1.2897 1.4946 1.3429 1.5402 1.5403 1.5413 1.0959 1.095 1.0959 1.0951 1.0959 1.0959 1.096 1.096 1.096 1.3688 1.0788 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 A32 A33 A34 A35 4 4 4 5 1 3 3 3 6 6 7 5 5 5 11 11 12 5 5 5 14 14 15 5 5 5 17 17 18 3 3 10 1 1 2 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 5 9 9 3 6 7 8 7 8 8 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 2 9 9 108.6508 119.9595 118.1738 121.8668 102.0379 109.5778 109.5912 113.0523 109.7724 107.3994 107.3791 111.3708 111.8077 110.7248 107.302 108.063 107.3797 111.775 111.3793 110.7246 107.3328 107.3632 108.0746 111.5151 111.1697 111.1795 107.6077 107.5949 107.5816 102.5212 126.5481 130.9307 117.2176 108.6163 134.1661 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 10 4 4 5 9 4 4 4 9 9 9 4 4 5 5 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 3 3 20 20 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 4 10 10 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 3 2 9 1 1 6 7 8 6 7 8 10 20 10 20 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 2 1 2 -0.0161 -179.9592 0.0293 179.9972 -0.0032 -120.008 119.4824 -0.2546 59.9925 -60.5171 179.7458 0.0207 -179.9791 -179.9798 0.0204 177.3572 -62.6058 57.089 -62.2435 57.7935 177.4883 54.1975 174.2345 -66.0707 62.4736 -177.4667 -57.1784 -57.9176 62.142 -177.5696 -174.3713 -54.3117 65.9767 -179.9721 -59.8827 59.9481 -58.9758 61.1136 -179.0557 59.0287 179.1181 -61.0511 -0.0291 179.9566 179.9707 -0.0436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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= 3240 NPrTT= 16530 LenC2= 3128 LenP2D= 11375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.37D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00233 0.00239 0.00440 0.01458 0.02061 0.02394 0.02475 0.02517 0.04877 0.05314 0.05355 0.05367 0.05468 0.05642 0.05645 0.05701 0.06217 0.06381 0.15260 0.15394 0.15664 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16071 0.16434 0.16749 0.22680 0.25935 0.26837 0.28494 0.28586 0.29018 0.29802 0.34013 0.34123 0.34130 0.34139 0.34141 0.34151 0.34235 0.34238 0.34712 0.35812 0.36684 0.40024 0.48805 0.54831 0.66381 1.10524 RFO step: Lambda=-2.65233208D-05. 1 2 3 0.00188038 0.00000379 0.00000000 0.00000316 0.00000122 0.00000122 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.68673 2.91736 2.34173 2.58885 2.87626 2.58021 2.92705 2.92709 2.91649 2.08563 2.08540 2.08506 2.08537 2.08564 2.08506 2.08609 2.08248 2.08246 2.69817 2.04635 1.92138 2.06481 2.01096 2.20742 1.81281 1.87693 1.87686 1.90571 1.94346 1.92954 1.92947 1.90462 1.95311 1.93508 1.88451 1.89145 1.89344 1.95299 1.90471 1.93496 1.88460 1.89350 1.89146 1.88782 1.94988 1.94980 1.89498 1.89496 1.88505 1.91376 2.15812 2.21130 2.10688 1.76586 2.41044 0.00002 -3.14155 0.00001 -3.14125 -0.00006 -2.09640 2.09199 -0.00215 1.04564 -1.04915 3.13990 0.00007 3.14135 3.14122 -0.00068 3.12975 -1.06884 1.04771 -1.10142 0.98317 3.09972 1.05069 3.13528 -1.03136 1.06777 -3.13073 -1.04868 -0.98428 1.10041 -3.10074 -3.13643 -1.05174 1.03030 -3.14159 -1.05691 1.05700 -1.08003 1.00465 3.11856 1.08016 -3.11834 -1.00444 -0.00004 3.14151 -3.14132 0.00023 0.00005 0.00076 0.00184 -0.00249 -0.00092 0.00206 0.00017 0.00017 0.00046 0.00003 0.00018 0.00015 0.00018 0.00003 0.00014 0.00000 0.00012 0.00012 0.00099 -0.00003 -0.00007 0.00047 -0.00018 -0.00029 0.00099 0.00000 0.00000 -0.00001 -0.00005 0.00003 0.00003 -0.00020 0.00004 0.00005 0.00008 0.00006 -0.00003 0.00004 -0.00020 0.00005 0.00008 -0.00003 0.00006 -0.00017 0.00007 0.00007 0.00006 0.00006 -0.00008 -0.00019 -0.00027 0.00046 0.00030 -0.00054 0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00544 0.00708 -0.00047 -0.00419 -0.00307 0.00271 0.00034 0.00033 -0.00036 0.00005 0.00010 0.00016 0.00010 0.00005 0.00016 0.00002 0.00018 0.00018 -0.00260 -0.00013 0.00020 0.00102 0.00068 -0.00171 0.00119 0.00203 0.00204 -0.00012 -0.00068 -0.00152 -0.00153 0.00034 0.00001 0.00023 0.00002 0.00000 -0.00061 0.00003 0.00034 0.00023 0.00001 -0.00062 0.00001 0.00030 -0.00027 -0.00028 0.00038 0.00038 -0.00047 0.00006 -0.00026 0.00020 -0.00177 -0.00213 0.00391 -0.00001 0.00003 -0.00002 -0.00005 0.00003 0.00090 -0.00051 0.00020 0.00080 -0.00061 0.00010 -0.00005 -0.00003 0.00004 0.00006 -0.00487 -0.00461 -0.00523 -0.00155 -0.00129 -0.00191 -0.00509 -0.00484 -0.00545 0.00468 0.00493 0.00529 0.00137 0.00162 0.00198 0.00490 0.00515 0.00552 -0.00006 0.00043 -0.00056 0.00144 0.00194 0.00095 -0.00158 -0.00108 -0.00207 0.00004 -0.00003 0.00002 -0.00005 -0.00035 0.00270 0.00080 -0.00268 -0.00187 0.00195 0.00033 0.00032 0.00203 -0.00021 0.00024 0.00010 0.00024 -0.00021 0.00010 -0.00031 0.00009 0.00009 0.00120 -0.00014 -0.00156 0.00198 -0.00108 -0.00090 0.00274 -0.00114 -0.00113 0.00087 -0.00045 0.00088 0.00088 -0.00104 0.00042 0.00011 0.00028 0.00011 0.00012 0.00044 -0.00104 0.00011 0.00026 0.00012 0.00011 -0.00038 0.00055 0.00055 -0.00018 -0.00017 -0.00040 0.00028 -0.00226 0.00198 -0.00033 -0.00038 0.00072 -0.00001 -0.00006 0.00007 0.00000 -0.00006 -0.00089 0.00088 0.00000 -0.00082 0.00095 0.00006 0.00012 0.00014 0.00005 0.00008 0.00472 0.00465 0.00518 0.00241 0.00234 0.00287 0.00385 0.00378 0.00431 -0.00470 -0.00478 -0.00523 -0.00239 -0.00247 -0.00292 -0.00383 -0.00391 -0.00436 0.00009 -0.00004 0.00022 -0.00024 -0.00038 -0.00012 0.00042 0.00028 0.00055 -0.00011 0.00007 -0.00014 0.00004 -0.00579 0.00978 0.00034 -0.00687 -0.00494 0.00465 0.00067 0.00066 0.00166 -0.00016 0.00034 0.00027 0.00034 -0.00017 0.00027 -0.00029 0.00027 0.00027 -0.00140 -0.00027 -0.00135 0.00300 -0.00040 -0.00260 0.00393 0.00089 0.00091 0.00076 -0.00114 -0.00064 -0.00065 -0.00070 0.00044 0.00034 0.00030 0.00011 -0.00048 0.00047 -0.00070 0.00034 0.00027 -0.00050 0.00011 -0.00008 0.00028 0.00027 0.00020 0.00021 -0.00087 0.00034 -0.00252 0.00218 -0.00211 -0.00252 0.00462 -0.00002 -0.00003 0.00005 -0.00005 -0.00003 0.00001 0.00037 0.00019 -0.00002 0.00034 0.00017 0.00007 0.00011 0.00009 0.00014 -0.00015 0.00003 -0.00005 0.00085 0.00104 0.00096 -0.00125 -0.00106 -0.00114 -0.00002 0.00015 0.00006 -0.00102 -0.00085 -0.00094 0.00107 0.00124 0.00115 0.00002 0.00039 -0.00034 0.00120 0.00156 0.00083 -0.00116 -0.00080 -0.00153 -0.00007 0.00004 -0.00012 -0.00001 2.68095 2.92714 2.34207 2.58197 2.87132 2.58486 2.92772 2.92774 2.91815 2.08547 2.08574 2.08533 2.08572 2.08547 2.08532 2.08580 2.08276 2.08273 2.69677 2.04608 1.92002 2.06781 2.01056 2.20481 1.81674 1.87783 1.87777 1.90647 1.94232 1.92890 1.92882 1.90392 1.95355 1.93541 1.88481 1.89156 1.89295 1.95345 1.90401 1.93530 1.88487 1.89300 1.89158 1.88774 1.95016 1.95007 1.89519 1.89517 1.88418 1.91410 2.15560 2.21348 2.10478 1.76335 2.41506 0.00000 -3.14158 0.00007 -3.14130 -0.00008 -2.09639 2.09236 -0.00195 1.04562 -1.04881 3.14006 0.00013 3.14147 3.14131 -0.00054 3.12960 -1.06881 1.04766 -1.10057 0.98421 3.10068 1.04944 3.13422 -1.03250 1.06775 -3.13058 -1.04863 -0.98530 1.09956 -3.10168 -3.13535 -1.05050 1.03145 -3.14156 -1.05652 1.05665 -1.07883 1.00622 3.11939 1.07900 -3.11914 -1.00597 -0.00011 3.14155 -3.14144 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002486 0.000432 0.009208 0.001881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.307325e-05 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 1 1 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 4 10 10 4 5 9 6 7 8 11 12 13 14 15 16 17 18 19 10 20 1.4218 1.5438 1.2392 1.37 1.5221 1.3654 1.5489 1.5489 1.5433 1.1037 1.1035 1.1034 1.1035 1.1037 1.1034 1.1039 1.102 1.102 1.4278 1.0829 -DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = 0.0018|-DE/DX = -0.0025|-DE/DX = -0.0009|-DE/DX = 0.0021|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.001|-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 A32 A33 A34 A35 4 4 4 5 1 3 3 3 6 6 7 5 5 5 11 11 12 5 5 5 14 14 15 5 5 5 17 17 18 3 3 10 1 1 2 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 5 9 9 3 6 7 8 7 8 8 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 10 20 20 2 9 9 110.0869 118.3046 115.2196 126.4758 103.8665 107.5404 107.5362 109.189 111.3522 110.5545 110.5507 109.1266 111.9051 110.8718 107.9743 108.372 108.4859 111.8979 109.132 110.8648 107.9794 108.4893 108.3728 108.1642 111.72 111.7153 108.5746 108.5733 108.0057 109.6505 123.6513 126.6982 120.7154 101.1765 138.1081 -DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 10 4 4 5 9 4 4 4 9 9 9 4 4 5 5 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 3 3 20 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 4 10 10 4 4 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 3 2 9 1 1 6 7 8 6 7 8 10 20 10 20 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 2 1 0.0014 -179.9975 0.0007 -179.9801 -0.0032 -120.1151 119.8622 -0.123 59.9108 -60.1119 179.903 0.0038 179.9862 179.9786 -0.039 179.3217 -61.2401 60.0294 -63.1069 56.3314 177.6009 60.1999 179.6381 -59.0924 61.1789 -179.3774 -60.0851 -56.3951 63.0486 -177.6591 -179.7039 -60.2603 59.032 -179.9997 -60.5564 60.5614 -61.8809 57.5624 178.6802 61.8888 -178.6678 -57.5501 -0.0025 179.9951 -179.9842 -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|-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 0 132.07639999999998 AuxInfo=1/0/N:6,7,8,9,10,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,7.2,9.1/rA:20OO1NN2CCCCC3C3HHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s5;s3;s1s2s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.210953 0.000000 2.097827 3.325359 0.000000 1.407291 3.389672 1.289707 0.000000 3.544361 4.746289 1.494600 2.412966 0.000000 4.417869 5.276634 2.479680 3.467576 1.540211 0.000000 4.416469 5.280344 2.479997 3.464150 1.540348 2.519932 0.000000 4.146665 5.824478 2.532495 2.758655 1.541308 2.483473 2.483262 0.000000 2.225619 2.382265 1.342946 2.258843 2.481266 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13258 0.85889 0.98155 0.89247 0.99098 1.14163 1.25111 0.21905 0.23684 0.44793 1.13244 0.85926 0.97164 0.82780 1.07279 1.26606 1.07359 0.21528 0.43907 0.37898 1.15931 0.83078 0.86664 0.61991 1.04326 0.98981 1.04727 0.11540 -0.03810 0.39478 1.16034 0.82964 0.94382 0.90796 0.75912 0.98569 0.98724 0.00710 0.13823 0.26868 1.17441 0.81404 0.74371 0.42721 0.72015 0.91711 0.90566 0.00477 0.01671 0.00083 1.17422 0.81428 0.72703 0.69125 0.93313 0.91404 0.87964 0.19797 0.19738 0.14351 1.17422 0.81428 0.72704 0.69115 0.93302 0.91480 0.87887 0.19766 0.19854 0.14251 1.17420 0.81426 0.72494 0.70205 0.90598 0.87755 0.94610 0.19439 0.12433 0.23911 1.17405 0.81441 0.75168 0.43508 0.86090 0.92259 0.92293 0.04332 0.17888 0.24793 1.17434 0.81400 0.80410 0.16566 0.95121 0.79922 0.83451 0.08832 0.08781 0.16810 0.51074 0.25835 0.51587 0.25664 0.51191 0.24631 0.51583 0.25645 0.51075 0.25843 0.51190 0.24639 0.51129 0.26859 0.51162 0.24820 0.51161 0.24804 0.50570 0.17750 -8.0164 -1.8818 -0.0017 8.2343 -72.8207 -60.8978 -57.6368 1.9299 -0.0031 -0.0012 -9.0356 2.8873 6.1483 1.9299 -0.0031 -0.0012 -55.1922 -5.9673 0.0175 3.1777 11.4133 -0.0075 8.9013 4.0974 -0.0187 0.0104 -1499.4974 -371.8890 -222.9967 42.8625 -0.0382 -6.0127 0.0088 0.0088 -0.0122 -300.7453 -256.3067 -101.0031 -0.0135 -0.0006 -0.3593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:6,7,8,9,10,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,7.2,9.1/rA:20OO1NN2CCCCC3C3HHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s5;s3;s1s2s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.423469 0.000000 2.198130 3.515531 0.000000 1.421758 3.586846 1.369958 0.000000 3.649259 4.972301 1.522051 2.484111 0.000000 4.504740 5.462242 2.477268 3.519245 1.548930 0.000000 4.503329 5.462839 2.477215 3.517261 1.548947 2.558423 0.000000 4.100771 5.960292 2.498545 2.690677 1.543339 2.541593 2.541550 0.000000 2.297059 2.491674 1.365387 2.309780 2.579111 3.099025 3.100537 3.821261 0.000000 1.543801 1.239190 2.283441 2.431538 3.763241 4.359292 4.359616 4.721650 1.427812 0.000000 5.519803 6.542501 3.439970 4.418831 2.176588 1.103670 2.816187 2.773483 4.132940 5.431384 0.000000 4.702952 5.143949 2.752796 3.988092 2.211875 1.103547 2.804526 3.515422 2.860582 4.183751 1.785385 0.000000 4.384230 5.468550 2.727237 3.461195 2.198726 1.103368 3.520814 2.791129 3.378368 4.401840 1.789733 1.790917 0.000000 4.700707 5.143687 2.752110 3.985602 2.211789 2.804901 1.103533 3.515326 2.861483 4.183207 3.163765 2.598718 3.816028 0.000000 5.518807 6.542863 3.439981 4.417516 2.176674 2.815788 1.103671 2.774006 4.133888 5.431564 2.623373 3.162399 3.829558 1.785432 0.000000 4.382221 5.470387 2.727524 3.457952 2.198649 3.520769 1.103365 2.790480 3.381449 4.403120 3.829553 3.816019 4.369314 1.790940 1.789740 0.000000 5.192683 6.957340 3.447238 3.789725 2.159339 2.771444 2.771451 1.103909 4.689478 5.719824 2.545192 3.781669 3.139138 3.781911 2.545803 3.138354 0.000000 3.991748 6.003018 2.770770 2.628177 2.203433 2.789921 3.513556 1.102003 4.085113 4.795248 3.117036 3.816358 2.585628 4.381359 3.794381 3.804218 1.791101 0.000000 3.990732 6.003413 2.770734 2.626439 2.203363 3.513535 2.789683 1.101989 4.085879 4.795471 3.793883 4.381396 3.804759 3.815840 3.117583 2.584699 1.791075 1.783132 0.000000 3.363680 2.997682 2.162304 3.328859 2.888343 3.072668 3.076194 4.346042 1.082883 2.249278 4.012086 2.477989 3.543530 2.481846 4.014389 3.549544 5.042266 4.726802 4.728320 0.000000 2.7243027 0.8564150 0.7647010 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= 119 119 119 119 119 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 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= 3240 NPrTT= 16530 LenC2= 3113 LenP2D= 11307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.72D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -493.530003411613 -493.458091662894 0.071911748719 -493.569324749577 -0.111233086683 -492.934916584166 0.634408165410 -493.853566470325 -0.918649886159 -493.849243800441 0.004322669884 -493.864472524217 -0.015228723776 -493.868335734152 -0.003863209935 -493.868561789134 -0.000226054982 -493.868592059348 -0.000030270214 -493.868530234153 0.000061825196 -493.868517555290 0.000012678862 -493.868530627824 -0.000013072534 -493.868531272119 -0.000000644295 -493.868531310578 -0.000000038458 -493.868531335217 -0.000000024639 -493.868531335792 -0.000000000575 -493.868531335815 -0.000000000023 -493.868531335828 -0.000000000012 -493.868531336 19 4.926939610960e+02 -2.274262261768e+03 7.271295796405e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27407667. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.15389532e+00 -7.40366082e-01 -6.84372754e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002796326 0.064483842 0.000010709 0.061891959 -0.029657736 0.000006541 -0.070261076 -0.048969637 0.000002307 -0.003324290 0.063443222 0.000022582 -0.036234706 0.000893715 -0.000063348 0.008679782 -0.003724531 0.005105697 0.008835500 -0.003691546 -0.005131447 0.011714527 0.010600849 0.000049339 -0.031863796 -0.020609407 -0.000045585 0.054778720 -0.031681934 -0.000019475 -0.004208187 0.001553316 -0.002905122 0.002667240 -0.006187853 0.000225125 0.000874554 0.003214271 0.004993564 0.002625149 -0.006165838 -0.000297205 -0.004213400 0.001498499 0.002925891 0.000836859 0.003279044 -0.004925513 -0.002609823 -0.006119492 -0.000013566 0.001403284 0.003697708 0.003682745 0.001426582 0.003705630 -0.003633959 -0.000222553 0.000437879 0.000010719 0.070261076 0.021529085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -493.899384528466 -493.899447312619 -0.000062784153 -493.899316675608 0.000130637011 -493.899469533830 -0.000152858222 -493.899483079514 -0.000013545684 -493.899483540042 -0.000000460528 -493.899483594056 -0.000000054014 -493.899483604796 -0.000000010740 -493.899483605584 -0.000000000788 -493.899483605638 -0.000000000054 -493.899483605644 -0.000000000006 -493.899483606 11 4.916957552189e+02 -2.244568836421e+03 7.131151128794e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27405669. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 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= 7260 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 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 -18.837090 -18.754226 -14.127731 -14.099552 -10.020162 -10.000741 -9.958915 -9.922381 -9.922354 -9.913506 -1.066360 -0.960111 -0.916123 -0.777296 -0.757114 -0.659678 -0.653335 -0.628782 -0.573605 -0.538421 -0.484338 -0.458727 -0.440619 -0.423989 -0.415037 -0.382322 -0.380599 -0.375449 -0.368631 -0.354123 -0.344723 -0.339346 -0.334852 -0.328107 -0.315587 -0.299813 -0.230548 -0.200259 -0.099046 0.007310 0.017427 0.039831 0.057992 0.073817 0.086156 0.088785 0.094879 0.108542 0.118598 0.135039 0.143608 0.144023 0.147329 0.167840 0.175883 0.192855 0.198962 0.208502 0.234062 0.240397 0.253805 0.265617 0.285597 0.291901 0.302920 0.310451 0.326362 0.341523 0.351044 0.356205 0.363647 0.387800 0.407751 0.428364 0.440454 0.443951 0.476685 0.490440 0.532452 0.543452 0.624339 0.625562 0.663995 0.709313 0.724514 0.773562 0.781676 0.794562 0.802615 0.842279 0.871715 0.905190 0.918583 0.942101 0.968584 1.024198 1.062809 1.081991 1.096540 1.099879 1.121940 1.139487 1.166742 1.196146 1.228869 1.253432 1.336225 1.400224 1.661725 1.678248 22.318947 22.465107 22.572764 22.592601 22.605432 22.618132 31.314120 31.416199 41.469795 41.536545 29.115791 29.117307 22.044400 22.049085 15.956805 15.961687 15.954666 15.955731 15.956327 15.955559 2.189252 2.638159 2.484168 1.601814 2.021756 1.346339 1.396064 1.828525 1.918952 1.640204 1.305520 1.277613 1.428459 1.076841 1.169514 1.729074 1.141464 1.740621 1.552920 1.089073 1.419327 2.114898 1.557203 1.583913 2.022048 1.987554 2.490831 2.028416 2.350879 2.144008 3.033741 1.456147 2.047584 1.707673 1.109598 1.900311 1.557543 1.543821 1.349363 1.069488 0.932068 1.345821 1.124423 1.812534 1.290159 1.486978 1.669091 1.482578 1.679336 1.398959 1.232147 1.064021 1.821604 1.597311 1.301238 1.283368 2.099019 2.407704 2.256948 0.960675 2.740219 2.475617 1.593064 1.867755 2.421772 1.696355 2.206608 2.168200 3.054494 2.088109 2.114654 2.200030 2.231880 2.832459 2.560917 2.695860 2.690232 2.390107 2.631179 2.638212 2.736682 2.932995 3.162106 3.016542 2.755615 2.750231 2.624861 2.860629 2.566022 3.030045 2.599081 2.707579 3.071969 2.939474 2.567836 3.290948 3.172009 3.681382 5.031728 5.259674 57.409019 57.418955 57.392736 57.398234 57.371006 57.396626 80.098944 80.049744 105.845099 105.844126 4.916957552189D+02 PT483.600S Sat Sep 2 17:46:05 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C H H H H H H H H H H -0.153036 -0.236901 -0.029051 0.012184 0.275412 -0.672455 -0.672090 -0.702911 -0.351776 0.112743 0.230902 0.227498 0.241778 0.227725 0.230816 0.241705 0.220119 0.240181 0.240354 0.316801 0.00000 -10.00074 -9.95891 -9.92238 -9.92235 -9.91351 -1.06636 -0.96011 -0.91612 -0.77730 -0.75711 -0.65968 -0.65334 -0.62878 -0.57361 -0.53842 -0.48434 -0.45873 -0.44062 -0.42399 -0.41504 -0.38232 -0.38060 -0.37545 -0.36863 -0.35412 -0.34472 -0.33935 -0.33485 -0.32811 -0.31559 -0.29981 -0.23055 -0.20026 -0.09905 0.00731 0.01743 0.03983 0.05799 0.07382 0.08616 0.08879 0.09488 0.10854 0.11860 0.13504 0.14361 0.14402 0.14733 0.16784 0.17588 0.19286 0.19896 0.20850 0.23406 0.24040 0.25380 0.26562 0.28560 0.29190 0.30292 0.31045 0.32636 0.34152 0.35104 0.35620 0.36365 0.38780 0.40775 0.42836 0.44045 0.44395 0.47669 0.49044 0.53245 0.54345 0.62434 0.62556 0.66399 0.70931 0.72451 0.77356 0.78168 0.79456 0.80262 0.84228 0.87172 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13276 0.85881 0.98691 0.92877 0.94818 1.13094 1.22266 0.21232 0.32635 0.46593 1.13255 0.85914 0.98107 0.84438 1.06422 1.22184 1.08788 0.21680 0.41370 0.38678 1.15944 0.83076 0.86255 0.67440 1.01888 0.95778 1.04036 0.11518 0.00601 0.39668 1.16057 0.82949 0.95907 0.91428 0.75817 0.92943 0.96959 0.01586 0.14387 0.29225 1.17451 0.81400 0.74684 0.45025 0.69741 0.91412 0.90094 0.03261 0.00483 0.00037 1.17424 0.81431 0.72634 0.69807 0.92879 0.90999 0.87466 0.19430 0.19667 0.14264 1.17424 0.81431 0.72635 0.69799 0.92875 0.91073 0.87393 0.19417 0.19771 0.14164 1.17421 0.81427 0.72522 0.70936 0.90833 0.86814 0.94468 0.19389 0.11352 0.24070 1.17414 0.81453 0.75039 0.43209 0.84103 0.91437 0.90824 0.02910 0.15871 0.27074 1.17462 0.81403 0.79859 0.27878 0.91431 0.75075 0.79589 0.07192 0.10189 0.18016 0.50807 0.26703 0.51156 0.26382 0.50848 0.25076 0.51155 0.26369 0.50807 0.26707 0.50849 0.25078 0.50864 0.27988 0.50820 0.24982 0.50820 0.24972 0.50668 0.19058 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C H H H H H H H H H H -0.213638 -0.208339 -0.062033 0.027421 0.264119 -0.659996 -0.659819 -0.692331 -0.293346 0.119047 0.224905 0.224619 0.240758 0.224756 0.224861 0.240729 0.211488 0.241979 0.242078 0.302743 0.00000 -2.99096928e+00 -8.76227376e-01 -1.04712581e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6023 -2.2271 -0.0027 7.9218 -71.5203 -61.0580 -58.2174 1.0279 0.0072 -0.0094 -7.9217 2.5406 5.3812 1.0279 0.0072 -0.0094 -51.4021 -6.9815 0.0013 2.5815 9.2572 0.0385 8.0303 3.9098 -0.0518 -0.0142 -1563.1955 -396.1235 -227.9770 40.6575 0.3783 -9.8626 -0.1929 0.1970 -0.2196 -315.6872 -268.7890 -105.8276 -0.1348 0.0638 -1.5526 0 -493.8994836 6.893E-9 8.297E-4 -5.889609,1.8888501,4.000759,0.7642394,0.0053555,-0.0070123 C01 [X(C6H10N2O2)] -2.9909693 -0.8762274 -0.0010471 @ -0.000337657 0.001057093 0.000001319 0.001752164 -0.000570360 -0.000003858 -0.002103908 0.004142593 0.000011140 -0.000364741 -0.002938510 -0.000008989 0.000952536 -0.000259881 -0.000001187 -0.000026374 -0.000139469 0.000081525 -0.000024607 -0.000134849 -0.000079548 -0.000248005 0.000324389 0.000001576 0.000855789 -0.001960245 -0.000000821 -0.000405138 0.000260955 0.000002015 -0.000049729 0.000081014 -0.000097594 0.000096119 -0.000148631 0.000019615 0.000040640 0.000057419 0.000128480 0.000093708 -0.000147933 -0.000023530 -0.000049689 0.000078907 0.000098855 0.000039675 0.000059259 -0.000127407 0.000013519 -0.000105079 0.000000945 0.000052579 0.000118525 0.000061007 0.000052697 0.000119113 -0.000058191 -0.000339578 0.000105690 -0.000005350 132.07639999999998 AuxInfo=1/0/N:6,7,8,9,10,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,7.2,9.1/rA:20OO1NN2CCCCC3C3HHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s5;s3;s1s2s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000151444 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:6,7,8,9,10,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,7.2,9.1/rA:20OO1NN2CCCCC3C3HHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s5;s3;s1s2s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17111.inp" -scrdir="/scratch/" chk=000151444-Freq.chk nprocshared=8 mem=21GB #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 000151444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.004142 0.000829 0.013034 0.003070 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.538201e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 545.8584758973 120 280 120 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 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 0 132.07639999999998 AuxInfo=1/0/N:6,7,8,9,10,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,7.2,9.1/rA:20OO1NN2CCCCC3C3HHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s5;s3;s1s2s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.423469 0.000000 2.198130 3.515532 0.000000 1.421758 3.586847 1.369959 0.000000 3.649258 4.972301 1.522051 2.484111 0.000000 4.504740 5.462243 2.477268 3.519245 1.548930 0.000000 4.503329 5.462839 2.477215 3.517261 1.548947 2.558422 0.000000 4.100770 5.960292 2.498545 2.690677 1.543339 2.541593 2.541549 0.000000 2.297058 2.491674 1.365387 2.309780 2.579112 3.099026 3.100537 3.821261 0.000000 1.543800 1.239191 2.283441 2.431539 3.763241 4.359292 4.359616 4.721650 1.427812 0.000000 5.519802 6.542501 3.439969 4.418830 2.176588 1.103669 2.816186 2.773482 4.132940 5.431384 0.000000 4.702952 5.143949 2.752796 3.988092 2.211875 1.103548 2.804526 3.515422 2.860583 4.183750 1.785385 0.000000 4.384229 5.468550 2.727236 3.461194 2.198725 1.103368 3.520813 2.791128 3.378368 4.401839 1.789733 1.790917 0.000000 4.700706 5.143687 2.752110 3.985601 2.211789 2.804900 1.103532 3.515325 2.861483 4.183207 3.163764 2.598717 3.816027 0.000000 5.518806 6.542864 3.439981 4.417516 2.176674 2.815788 1.103671 2.774006 4.133889 5.431565 2.623373 3.162399 3.829558 1.785432 0.000000 4.382221 5.470387 2.727523 3.457951 2.198649 3.520768 1.103365 2.790480 3.381449 4.403120 3.829553 3.816019 4.369313 1.790940 1.789740 0.000000 5.192683 6.957341 3.447238 3.789725 2.159339 2.771444 2.771451 1.103910 4.689478 5.719824 2.545192 3.781669 3.139138 3.781911 2.545803 3.138355 0.000000 3.991747 6.003018 2.770770 2.628176 2.203432 2.789921 3.513555 1.102003 4.085113 4.795248 3.117035 3.816358 2.585628 4.381358 3.794381 3.804217 1.791101 0.000000 3.990731 6.003413 2.770734 2.626438 2.203364 3.513536 2.789684 1.101990 4.085879 4.795471 3.793882 4.381396 3.804759 3.815840 3.117583 2.584699 1.791076 1.783131 0.000000 3.363680 2.997682 2.162304 3.328860 2.888344 3.072668 3.076194 4.346042 1.082884 2.249278 4.012086 2.477989 3.543530 2.481845 4.014389 3.549543 5.042266 4.726802 4.728320 0.000000 C6H10N2O2 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 0 132.07639999999998 AuxInfo=1/0/N:6,7,8,9,10,5,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,7.2,9.1/rA:20OO1NN2CCCCC3C3HHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s5;s3;s1s2s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 2.7243028 0.8564150 0.7647010 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= 3240 NPrTT= 16530 LenC2= 3113 LenP2D= 11307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.72D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -493.590697453885 -493.580473825952 0.010223627933 -493.602296602370 -0.021822776418 -493.056335430382 0.545961171989 -493.885980596135 -0.829645165753 -493.886462989368 -0.000482393233 -493.896430148217 -0.009967158849 -493.899340763049 -0.002910614832 -493.899439937662 -0.000099174614 -493.899450369727 -0.000010432065 -493.899484096011 -0.000033726283 -493.899482881204 0.000001214806 -493.899484287194 -0.000001405990 -493.899484274696 0.000000012498 -493.899484377188 -0.000000102492 -493.899484382571 -0.000000005383 -493.899484382996 -0.000000000425 -493.899484383089 -0.000000000093 -493.899484383094 -0.000000000005 -493.899484383 19 4.916957421353e+02 -2.244568790058e+03 7.131150876424e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27405869. IVT= 63670 IEndB= 63670 NGot= 2818572288 MDV= 2792151189 LenX= 2792151189 LenY= 2792136348 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= 7260 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= 2818571964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27402301. 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= 7260 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= 4.95D-15 1.59D-09 XBig12= 2.74D+02 1.25D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.95D-15 1.59D-09 XBig12= 2.08D+02 2.99D+00. 60 vectors produced by pass 2 Test12= 4.95D-15 1.59D-09 XBig12= 9.13D-01 1.68D-01. 60 vectors produced by pass 3 Test12= 4.95D-15 1.59D-09 XBig12= 4.09D-04 3.61D-03. 36 vectors produced by pass 4 Test12= 4.95D-15 1.59D-09 XBig12= 7.01D-08 2.85D-05. 7 vectors produced by pass 5 Test12= 4.95D-15 1.59D-09 XBig12= 9.61D-12 4.45D-07. 2 vectors produced by pass 6 Test12= 4.95D-15 1.59D-09 XBig12= 7.81D-16 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 285 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.332 6.652 85.161 -0.002 -0.002 58.973 213.992 43.336 230.522 -0.009 -0.016 87.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT410.400S Sat Sep 2 17:47:00 2017 -18.83709 -18.75423 -14.12773 -14.09955 -10.02016 -10.00074 -9.95892 -9.92238 -9.92235 -9.91351 -1.06636 -0.96011 -0.91612 -0.77730 -0.75711 -0.65968 -0.65334 -0.62878 -0.57361 -0.53842 -0.48434 -0.45873 -0.44062 -0.42399 -0.41504 -0.38232 -0.38060 -0.37545 -0.36863 -0.35412 -0.34472 -0.33935 -0.33485 -0.32811 -0.31559 -0.29981 -0.23055 -0.20026 -0.09905 0.00731 0.01743 0.03983 0.05799 0.07382 0.08616 0.08878 0.09488 0.10854 0.11860 0.13504 0.14361 0.14402 0.14733 0.16784 0.17588 0.19286 0.19896 0.20850 0.23406 0.24040 0.25380 0.26562 0.28559 0.29190 0.30292 0.31045 0.32636 0.34152 0.35104 0.35620 0.36365 0.38780 0.40775 0.42836 0.44045 0.44395 0.47668 0.49044 0.53245 0.54345 0.62434 0.62556 0.66400 0.70931 0.72451 0.77356 0.78168 0.79456 0.80262 0.84228 0.87172 0.90519 0.91858 0.94210 0.96859 1.02420 1.06281 1.08199 1.09654 1.09988 1.12194 1.13949 1.16674 1.19615 1.22887 1.25343 1.33623 1.40022 1.66172 1.67825 22.31895 22.46511 22.57276 22.59260 22.60543 22.61813 31.31412 31.41620 41.46980 41.53654 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 O O N N C C C C C C H H H H H H H H H H -0.213637 -0.208338 -0.062037 0.027422 0.264111 -0.659983 -0.659818 -0.692334 -0.293356 0.119047 0.224904 0.224616 0.240756 0.224756 0.224861 0.240728 0.211493 0.241981 0.242079 0.302747 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.213637 -0.208338 -0.062037 0.027422 0.264111 0.030293 0.030528 0.003219 0.009391 0.119047 0.00000 2.99665860e+00 -8.56505650e-01 -1.63106120e-05 1.13331686e+02 6.65223790e+00 8.51608180e+01 -2.21029809e-03 -2.19433935e-03 5.89732285e+01 -25.9694 -10.1113 -0.0005 -0.0004 0.0003 11.5398 32.0982 107.1783 180.8500 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0398 107.1387 180.8309 188.9834 247.8419 248.0281 268.4073 308.5821 330.2762 343.6360 417.2896 440.6729 485.0166 538.3055 551.1430 604.1433 642.7125 697.4388 730.5966 808.5522 905.3618 924.8141 933.5190 958.6045 988.3764 1032.4539 1032.8258 1074.4971 1105.2922 1204.5570 1231.0286 1239.4118 1311.3212 1385.4341 1390.8482 1412.5035 1423.0680 1452.5046 1463.4168 1463.6482 1477.1105 1479.2672 1495.6953 1777.5621 2995.4425 2997.8519 3008.1469 3094.5340 3099.5122 3101.4707 3102.7848 3109.3655 3116.9751 3278.1695 4.2950 4.1224 1.0553 3.6966 1.1642 1.3517 1.9124 2.7463 3.2054 2.8233 4.0771 3.9096 6.1143 3.2198 5.3411 7.9024 1.5630 3.2802 10.2512 3.0171 6.9462 1.6672 1.6257 1.2049 5.3623 1.4000 1.5268 2.9038 3.4443 2.3400 2.7648 3.1123 3.0852 1.1902 1.2228 1.8382 2.1843 1.0468 1.0472 1.0519 1.0544 1.0573 1.0692 12.0447 1.0353 1.0357 1.0365 1.1007 1.0999 1.1010 1.1009 1.0995 1.1005 1.0979 0.0021 0.0279 0.0203 0.0778 0.0421 0.0490 0.0812 0.1541 0.2060 0.1964 0.4183 0.4473 0.8474 0.5497 0.9559 1.6994 0.3804 0.9401 3.2239 1.1621 3.3546 0.8401 0.8347 0.6523 3.0863 0.8793 0.9596 1.9753 2.4792 2.0004 2.4686 2.8169 3.1258 1.3460 1.3937 2.1608 2.6062 1.3013 1.3213 1.3277 1.3554 1.3631 1.4093 22.4231 5.4732 5.4842 5.5259 6.2102 6.2259 6.2397 6.2445 6.2631 6.2995 6.9513 1.5629 1.9237 0.0935 0.4660 0.2334 0.4637 0.0367 0.9447 5.9073 0.5005 4.7760 0.3398 13.9020 18.9638 7.2726 1.3154 25.4050 37.9549 17.3949 1.2150 21.4662 1.9209 3.1921 0.2206 14.7630 0.5462 2.7978 29.1747 13.2828 86.6613 13.6617 17.5949 2.3371 23.4325 37.9211 10.3046 16.8707 0.1017 0.7888 0.1557 11.6956 19.9606 26.0771 566.9320 14.3389 12.2681 9.2953 0.7415 31.9989 7.6154 7.8428 52.7291 19.9478 4.3515 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.23 0.00 0.00 -0.13 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.02 0.00 -0.15 0.07 0.00 0.15 0.07 0.00 0.00 -0.19 0.00 0.00 -0.20 0.00 0.00 -0.07 0.01 -0.09 0.06 0.06 -0.18 0.22 -0.06 -0.29 0.01 -0.06 0.19 0.22 -0.01 0.09 0.06 0.06 0.29 0.01 0.00 0.00 -0.18 -0.01 -0.11 -0.26 0.01 0.11 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