Gaussian 09 GINC-KIMIK2064 CBGUSER 000074444 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.0883 0 1 AuxInfo=1/0/N:9,7,8,6,5,3,4,2,1/CRV:5.3,6.3,7.3,8.2/rA:21NN2C3C3C3CCCCHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s1;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19883.inp" -scrdir="/scratch/" chk=000074444.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 1 1 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 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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 3 4 6 4 5 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 1.3665 1.3672 1.4452 1.3146 1.3724 1.3751 1.4736 1.4771 1.4714 1.0926 1.0921 1.0928 1.0947 1.0949 1.0949 1.0944 1.0945 1.0948 1.0945 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 A37 3 3 4 4 1 1 5 1 1 2 2 2 3 1 1 1 10 10 11 3 3 3 13 13 14 4 4 4 16 16 17 5 5 5 19 19 20 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 6 6 5 5 7 7 2 8 8 3 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 107.4425 126.2312 126.3263 104.7519 104.8335 123.3584 131.808 111.805 122.2292 125.9657 111.167 120.3326 128.5003 109.5069 110.046 108.0374 108.4553 110.4744 110.3168 110.7952 111.2375 111.1252 107.5564 108.6127 107.3643 110.8585 111.2356 110.4129 108.8601 107.7183 107.6295 110.6988 111.1562 110.6315 107.8962 108.4267 107.9187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 3 3 6 6 3 3 3 4 4 4 5 5 4 4 1 1 7 7 1 1 1 5 5 5 1 1 1 2 2 2 2 2 2 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 6 6 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 7 5 7 2 8 2 8 10 11 12 10 11 12 1 8 3 9 2 9 2 9 13 14 15 13 14 15 16 17 18 16 17 18 19 20 21 19 20 21 -0.0089 -179.9208 179.9546 0.0427 -0.0196 -179.8828 -179.983 0.1538 -144.7791 -25.6513 94.8478 35.1776 154.3055 -85.1955 0.0389 179.896 -0.0449 179.8535 0.0335 -179.8544 179.9348 0.0469 67.5209 -172.8909 -53.3256 -112.3649 7.2233 126.7887 -67.5642 53.7141 173.1408 112.5927 -126.129 -6.7023 -121.6527 -1.7544 118.1276 58.2262 178.1245 -61.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3013 LenP2D= 10939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.29D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00164 0.00483 0.01115 0.01310 0.01694 0.01775 0.01860 0.02927 0.03710 0.07138 0.07178 0.07232 0.07477 0.07526 0.07630 0.07674 0.07754 0.15812 0.15982 0.15995 0.16000 0.16003 0.16017 0.16048 0.16050 0.16102 0.16176 0.16793 0.17330 0.24536 0.24970 0.25042 0.25788 0.28957 0.30539 0.34251 0.34258 0.34276 0.34284 0.34292 0.34299 0.34311 0.34354 0.34398 0.34480 0.34582 0.35137 0.35464 0.36144 0.37545 0.41124 0.46290 0.49598 0.51064 0.56915 0.62485 RFO step: Lambda=-4.49092491D-07. 1 2 3 0.00216830 0.00000300 0.00000000 0.00001434 0.00001407 0.00001407 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 A34 A35 A36 A37 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 2.67130 2.64500 2.76783 2.55378 2.66442 2.64683 2.83526 2.83376 2.84584 2.08075 2.08776 2.08994 2.09472 2.08345 2.09420 2.09254 2.09223 2.08050 2.09175 2.08306 2.09112 1.87810 2.18760 2.21734 1.85526 1.84026 2.14726 2.29565 1.92978 2.16895 2.18445 1.92137 2.11300 2.24882 1.91085 1.93523 1.94329 1.89025 1.89112 1.89178 1.96496 1.90933 1.96528 1.87308 1.87217 1.87460 1.96583 1.96606 1.87898 1.87898 1.88499 1.88601 1.96036 1.89732 1.95992 1.88264 1.87498 1.88579 -0.00161 -3.13895 -3.12594 0.01991 0.00152 -3.14005 3.12547 -0.01611 -3.02118 -0.93657 1.17127 0.14104 2.22565 -1.94970 -0.00077 3.14081 -0.00029 3.13789 0.00119 -3.13664 3.13801 0.00018 1.08864 -3.11364 -1.03063 -2.04747 0.03344 2.11645 -1.06668 1.06279 3.14035 2.07493 -2.07878 -0.00123 -2.01283 0.06912 2.15473 1.12464 -3.07659 -0.99098 -0.00010 0.00017 0.00005 -0.00004 -0.00006 0.00005 0.00002 0.00004 -0.00001 -0.00011 0.00001 0.00007 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00019 0.00020 0.00003 0.00001 -0.00004 0.00003 -0.00004 0.00008 -0.00004 0.00001 0.00004 -0.00005 -0.00009 0.00000 0.00012 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 0.00001 -0.00003 -0.00003 0.00001 -0.00004 -0.00001 0.00004 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00023 -0.00044 0.00006 0.00010 0.00040 -0.00010 -0.00002 0.00005 0.00002 0.00016 0.00001 -0.00018 -0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00007 0.00027 -0.00039 -0.00019 0.00008 -0.00022 0.00013 0.00026 -0.00001 -0.00025 -0.00008 -0.00038 0.00047 0.00047 0.00039 -0.00064 -0.00034 -0.00010 0.00022 -0.00017 0.00004 0.00005 0.00009 0.00015 -0.00015 -0.00009 0.00005 -0.00005 0.00000 0.00016 -0.00005 0.00006 -0.00010 0.00001 0.00006 -0.00007 0.00003 -0.00011 0.00061 0.00194 0.00266 0.00008 -0.00048 -0.00191 -0.00247 0.00004 0.00015 0.00025 0.00242 0.00253 0.00264 -0.00002 0.00056 -0.00006 -0.00004 0.00010 0.00009 -0.00069 -0.00070 -0.00045 -0.00042 -0.00055 0.00047 0.00050 0.00036 0.00013 0.00009 0.00002 -0.00052 -0.00056 -0.00063 -0.00065 -0.00060 -0.00062 -0.00064 -0.00059 -0.00061 -0.00014 0.00024 0.00005 -0.00009 -0.00001 0.00000 0.00007 0.00008 -0.00007 -0.00025 -0.00001 0.00019 0.00001 0.00002 -0.00001 0.00005 -0.00002 -0.00002 0.00005 0.00000 -0.00002 0.00014 -0.00042 0.00027 0.00006 -0.00010 -0.00003 0.00012 -0.00017 0.00003 0.00014 0.00007 0.00015 -0.00022 -0.00071 -0.00050 0.00081 0.00032 0.00032 -0.00022 -0.00006 0.00009 0.00008 -0.00011 -0.00008 0.00007 -0.00007 0.00002 0.00016 0.00002 -0.00014 0.00000 -0.00001 0.00006 0.00002 -0.00014 -0.00002 0.00008 -0.00039 0.00057 0.00030 0.00126 0.00041 0.00035 -0.00030 -0.00036 0.00006 -0.00031 -0.00038 0.00088 0.00052 0.00044 -0.00026 -0.00020 0.00001 0.00005 0.00024 0.00019 -0.00084 -0.00089 0.00068 0.00057 0.00077 0.00192 0.00180 0.00201 -0.00345 -0.00346 -0.00334 -0.00352 -0.00353 -0.00341 0.00329 0.00315 0.00331 0.00334 0.00320 0.00336 0.00008 -0.00020 0.00010 0.00001 0.00040 -0.00010 0.00004 0.00014 -0.00005 -0.00009 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00005 -0.00003 -0.00001 0.00009 -0.00007 -0.00007 -0.00012 -0.00003 -0.00023 0.00026 0.00007 0.00002 -0.00010 -0.00001 -0.00024 0.00024 -0.00025 -0.00012 0.00017 -0.00002 0.00022 0.00000 -0.00023 0.00013 0.00014 -0.00002 0.00007 -0.00008 -0.00016 0.00007 0.00011 0.00002 0.00001 -0.00005 0.00005 -0.00004 0.00004 -0.00007 -0.00009 0.00011 -0.00049 0.00118 0.00220 0.00387 0.00050 -0.00012 -0.00225 -0.00287 0.00009 -0.00016 -0.00013 0.00330 0.00305 0.00308 -0.00028 0.00034 -0.00004 0.00001 0.00033 0.00028 -0.00154 -0.00159 0.00023 0.00014 0.00022 0.00239 0.00230 0.00238 -0.00333 -0.00338 -0.00332 -0.00404 -0.00409 -0.00403 0.00264 0.00255 0.00269 0.00270 0.00261 0.00275 2.67138 2.64480 2.76793 2.55380 2.66482 2.64673 2.83530 2.83390 2.84579 2.08066 2.08775 2.08994 2.09471 2.08346 2.09419 2.09256 2.09223 2.08046 2.09179 2.08303 2.09111 1.87819 2.18752 2.21727 1.85514 1.84023 2.14703 2.29591 1.92986 2.16897 2.18436 1.92136 2.11276 2.24906 1.91060 1.93512 1.94346 1.89022 1.89135 1.89178 1.96473 1.90946 1.96542 1.87306 1.87224 1.87452 1.96567 1.96613 1.87909 1.87900 1.88501 1.88596 1.96041 1.89728 1.95996 1.88256 1.87489 1.88590 -0.00211 -3.13777 -3.12374 0.02378 0.00202 -3.14018 3.12321 -0.01898 -3.02108 -0.93673 1.17113 0.14434 2.22869 -1.94662 -0.00105 3.14116 -0.00033 3.13789 0.00152 -3.13636 3.13647 -0.00141 1.08887 -3.11349 -1.03041 -2.04508 0.03574 2.11883 -1.07001 1.05941 3.13702 2.07089 -2.08287 -0.00526 -2.01019 0.07168 2.15742 1.12733 -3.07398 -0.98824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000045 0.007443 0.002168 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.704879e-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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 3 4 6 4 5 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 1.4136 1.3997 1.4647 1.3514 1.41 1.4006 1.5004 1.4996 1.506 1.1011 1.1048 1.1059 1.1085 1.1025 1.1082 1.1073 1.1072 1.101 1.1069 1.1023 1.1066 -DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 3 4 4 1 1 5 1 1 2 2 2 3 1 1 1 10 10 11 3 3 3 13 13 14 4 4 4 16 16 17 5 5 5 19 19 20 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 4 6 6 5 5 7 7 2 8 8 3 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 107.6073 125.3402 127.0442 106.2986 105.4394 123.0291 131.5309 110.5685 124.2717 125.1599 110.0862 121.0658 128.8477 109.4834 110.8807 111.3423 108.3031 108.3534 108.3909 112.5838 109.3966 112.6022 107.3199 107.2674 107.4064 112.6338 112.647 107.6578 107.6578 108.0023 108.0605 112.3203 108.7082 112.2954 107.8671 107.4282 108.0476 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 4 4 6 6 3 3 6 6 3 3 3 4 4 4 5 5 4 4 1 1 7 7 1 1 1 5 5 5 1 1 1 2 2 2 2 2 2 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 6 6 4 4 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 5 7 5 7 2 8 2 8 10 11 12 10 11 12 1 8 3 9 2 9 2 9 13 14 15 13 14 15 16 17 18 16 17 18 19 20 21 19 20 -0.0925 -179.8486 -179.1031 1.1408 0.0873 -179.9119 179.0761 -0.923 -173.1006 -53.6615 67.1086 8.0809 127.5201 -111.7099 -0.0439 179.9553 -0.0166 179.7876 0.0682 -179.7164 179.795 0.0104 62.3744 -178.3983 -59.0506 -117.3115 1.9158 121.2636 -61.1161 60.8934 179.9286 118.8848 -119.1056 -0.0704 -115.3269 3.9604 123.4571 64.4369 -176.2759 -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 0 112.0883 AuxInfo=1/0/N:9,7,8,6,5,3,4,2,1/CRV:5.3,6.3,7.3,8.2/rA:21NN2C3C3C3CCCCHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s1;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.220900 0.000000 1.366499 2.266594 0.000000 1.367166 1.314570 2.203738 0.000000 2.172642 1.372440 1.375108 2.128495 0.000000 1.445160 3.611075 2.508029 2.509673 3.583826 0.000000 2.500664 3.714269 1.473593 3.621780 2.600784 3.031644 0.000000 2.490997 2.488139 3.618795 1.477130 3.573937 3.012225 4.959745 0.000000 3.617704 2.467464 2.564209 3.530111 1.471421 4.989039 3.273878 4.910028 0.000000 2.082472 3.937979 3.313983 2.698745 4.198197 1.092574 3.978814 2.711740 5.642529 0.000000 2.088816 4.277905 2.670344 3.349041 3.945874 1.092104 2.662949 4.016454 5.215522 1.772530 0.000000 2.064162 4.060524 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15912 0.83103 0.83408 0.65510 0.99897 0.99436 1.13744 0.06077 0.06371 0.41254 1.15974 0.83030 0.88752 0.72874 0.92322 1.13947 0.88634 -0.07445 0.30223 0.29770 1.17420 0.81411 0.74993 0.27175 0.80047 0.94554 0.88938 -0.10442 -0.00692 0.22875 1.17425 0.81422 0.76994 0.23515 0.93259 0.80822 0.86698 -0.02867 0.08045 0.20891 1.17425 0.81404 0.75420 0.34655 0.89771 0.87880 0.84987 -0.07302 0.05875 0.24022 1.17417 0.81440 0.73614 0.70598 0.90059 0.85834 0.96612 0.14984 0.12433 0.22167 1.17412 0.81431 0.72354 0.69331 0.93272 0.90266 0.92965 0.24563 0.19357 0.20725 1.17412 0.81433 0.72484 0.69191 0.89216 0.94785 0.92623 0.17223 0.26066 0.19331 1.17414 0.81430 0.72661 0.68513 0.90041 0.93770 0.92405 0.18045 0.26430 0.19916 0.51546 0.24013 0.51552 0.23857 0.51583 0.24142 0.51404 0.25109 0.51165 0.23252 0.51415 0.25307 0.51342 0.26093 0.51391 0.26317 0.50817 0.22239 0.51456 0.26812 0.51066 0.23358 0.51454 0.26674 -1.4417 3.9960 0.0180 4.2481 -48.3718 -56.0305 -55.7679 -0.4809 -0.0872 0.1018 5.0182 -2.6404 -2.3778 -0.4809 -0.0872 0.1018 -4.5386 7.9108 -0.3097 -3.4123 -2.9876 0.3412 -1.7118 0.0295 0.2759 0.0728 -948.6362 -658.2462 -82.4160 1.8084 -3.5670 -3.4301 2.7527 0.8861 -1.1807 -254.6272 -165.9340 -121.8787 -0.0215 1.0970 -1.3590 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:9,7,8,6,5,3,4,2,1/CRV:5.3,6.3,7.3,8.2/rA:21NN2C3C3C3CCCCHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s1;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261517 0.000000 1.413592 2.303520 0.000000 1.399673 1.351404 2.270313 0.000000 2.239248 1.409950 1.400642 2.209917 0.000000 1.464673 3.677712 2.557094 2.564058 3.662277 0.000000 2.561513 3.779131 1.500354 3.710283 2.645656 3.079337 0.000000 2.563518 2.531592 3.718648 1.499563 3.669872 3.127315 5.086425 0.000000 3.719599 2.539137 2.622180 3.644012 1.505954 5.099494 3.340396 5.031822 0.000000 2.105578 3.985233 3.435710 2.680599 4.320616 1.101086 4.148445 2.667038 5.815239 0.000000 2.125873 4.305868 2.854142 3.319218 4.083507 1.104794 2.984407 3.949428 5.415876 1.788020 0.000000 2.132473 4.262622 2.945340 3.241409 4.117103 1.105948 3.178602 3.800860 5.472352 1.789523 1.792950 0.000000 2.932330 4.380400 2.181093 4.159212 3.358723 3.132247 1.108478 5.427602 4.076712 4.161016 2.643995 3.396783 0.000000 3.450193 4.138774 2.136659 4.395808 2.795394 4.154350 1.102515 5.855150 2.949959 5.205452 4.063085 4.231256 1.780989 0.000000 2.911479 4.389907 2.181108 4.150756 3.377893 3.076291 1.108204 5.411682 4.114800 4.166344 3.089686 2.782574 1.784966 1.781758 0.000000 2.933523 3.266092 4.173777 2.180118 4.291310 3.174598 5.429164 1.107325 5.674329 2.494989 3.774285 4.022442 5.552061 6.269211 5.811358 0.000000 2.932275 3.267283 4.172394 2.180155 4.291477 3.161321 5.428430 1.107163 5.676470 2.570881 4.133744 3.558951 5.836347 6.259927 5.534488 1.787663 0.000000 3.426161 2.612331 4.364545 2.112429 3.966204 4.188637 5.821785 1.100953 5.130073 3.766929 4.989163 4.838387 6.231007 6.463253 6.222618 1.786564 1.787093 0.000000 4.204284 3.257053 3.023561 4.269428 2.181582 5.500623 3.450605 5.663690 1.106906 6.256357 5.606595 5.967421 3.946765 2.904603 4.384818 6.143792 6.409341 5.798638 0.000000 4.331019 2.593417 3.471323 3.898682 2.132578 5.778697 4.386058 5.103007 1.102309 6.355310 6.196096 6.197903 5.112484 4.049584 5.125609 5.806274 5.787892 4.961990 1.785787 0.000000 4.191541 3.303101 2.979707 4.296350 2.181020 5.468977 3.360157 5.705590 1.106574 6.279930 5.815909 5.632204 4.252020 2.766394 3.921127 6.433460 6.193383 5.860008 1.784228 1.787565 0.000000 2.2456891 1.5353635 0.9336079 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3005 LenP2D= 10858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.44D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -382.699707577097 -382.756336023595 -0.056628446498 -382.881504626382 -0.125168602786 -382.641036574826 0.240468051555 -382.894357078085 -0.253320503258 -382.919362202722 -0.025005124638 -382.919412609730 -0.000050407007 -382.919415277302 -0.000002667573 -382.919532581048 -0.000117303746 -382.919532639475 -0.000000058427 -382.919532755667 -0.000000116192 -382.919532784691 -0.000000029023 -382.919532793938 -0.000000009248 -382.919532793982 -0.000000000044 -382.919532793992 -0.000000000010 -382.919532793993 -0.000000000001 -382.919532794 16 3.818423900896e+02 -1.813778705182e+03 5.873174236864e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22525950. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.67198651e-01 1.57214267e+00 7.06915429e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.018676490 0.012541760 0.006282524 0.006086173 -0.028689112 -0.000353937 0.022866096 0.008071359 -0.001670275 -0.039217400 -0.007222022 -0.001411882 0.024172851 -0.010342511 0.000282629 -0.000825386 -0.001467017 -0.001875928 0.004654331 0.004256476 -0.000453493 -0.005771067 -0.004430355 -0.000639231 0.014024291 -0.001405401 0.000117678 -0.006702002 0.000881443 0.001441564 0.001456887 0.005988872 0.000887227 -0.007314537 0.008342016 -0.005530961 0.000809117 0.007931820 0.006365249 0.004069994 -0.001932139 -0.000092213 -0.000796576 0.007566518 -0.004701514 -0.007596933 0.001667417 0.006105691 -0.006947272 0.003214024 -0.004392183 0.002425086 -0.003558411 0.000095245 0.007717264 0.001524439 0.004871738 -0.002256986 -0.004063539 0.000010372 0.007822561 0.001124360 -0.005338298 0.039217400 0.009271464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -382.930806049094 -382.931063564659 -0.000257515565 -382.931063032446 0.000000532214 -382.931026611083 0.000036421362 -382.931026744886 -0.000000133803 -382.931026719593 0.000000025293 -382.931026774578 -0.000000054985 -382.931026777370 -0.000000002793 -382.931026777573 -0.000000000202 -382.931026777586 -0.000000000013 -382.931026777584 0.000000000003 -382.931026778 11 3.810231046402e+02 -1.792964266227e+03 5.774503563860e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22524037. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 -14.041278 -13.959802 -9.941364 -9.939622 -9.918247 -9.901561 -9.900370 -9.894188 -9.875023 -0.917349 -0.796028 -0.712331 -0.663201 -0.653305 -0.633524 -0.570323 -0.508068 -0.484909 -0.440625 -0.422890 -0.389972 -0.383710 -0.373584 -0.370641 -0.355931 -0.350382 -0.346888 -0.337485 -0.323517 -0.310904 -0.309845 -0.214916 -0.193190 -0.170084 0.001912 0.044291 0.071725 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15922 0.83103 0.83071 0.69903 0.97746 0.97438 1.13086 0.09109 0.08039 0.41886 1.15984 0.83026 0.88921 0.76500 0.89893 1.12436 0.88022 -0.05202 0.32441 0.31284 1.17432 0.81417 0.74992 0.31885 0.77633 0.92972 0.87596 -0.09011 -0.04263 0.23690 1.17437 0.81429 0.77151 0.26492 0.91648 0.78713 0.85080 -0.03749 0.05011 0.21648 1.17435 0.81412 0.75307 0.39000 0.87903 0.86252 0.83485 -0.06786 0.05083 0.24385 1.17422 0.81443 0.73395 0.71200 0.89367 0.84995 0.95722 0.15785 0.12729 0.21702 1.17417 0.81433 0.72171 0.71407 0.92333 0.89192 0.92237 0.22763 0.18683 0.21328 1.17417 0.81436 0.72286 0.70849 0.87980 0.94085 0.92181 0.16996 0.26548 0.19633 1.17419 0.81434 0.72409 0.70755 0.88354 0.93131 0.91882 0.17978 0.25724 0.20560 0.51194 0.23955 0.51068 0.25449 0.51048 0.25245 0.50823 0.26496 0.50874 0.24270 0.50836 0.26651 0.50789 0.26840 0.50796 0.26698 0.50521 0.22495 0.50914 0.27030 0.50722 0.23957 0.50933 0.27328 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C H H H H H H H H H H H H -0.193017 -0.133045 0.256560 0.191393 0.065234 -0.637599 -0.789638 -0.794100 -0.796467 0.248510 0.234832 0.237069 0.226818 0.248557 0.225120 0.223714 0.225061 0.269836 0.220562 0.253212 0.217387 0.00000 -5.48725012e-01 1.53856016e+00 -8.06114347e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3947 3.9106 -0.0205 4.1519 -47.1055 -55.6957 -56.4987 -0.6140 -0.1550 0.0193 5.9944 -2.5957 -3.3987 -0.6140 -0.1550 0.0193 -5.0658 9.0528 -0.5919 -3.7376 -3.6555 0.0753 -0.7899 0.4772 -0.2218 0.2212 -971.7981 -687.2391 -84.6382 -2.1294 6.1600 -6.0022 5.1407 8.7884 2.9159 -265.6815 -175.9764 -125.3836 0.7137 2.5634 -1.4675 0 -382.9310268 5.953E-9 5.492E-5 4.4567145,-1.9298536,-2.5268609,-0.456525,-0.1152073,0.0143233 C01 [X(C7H12N2)] -0.548725 1.5385602 -0.0080611 @ -0.000013278 -0.000031060 0.000218087 0.000000319 0.000085918 0.000056589 -0.000084945 0.000073578 -0.000095004 0.000039510 -0.000156539 -0.000044311 -0.000044529 -0.000137295 -0.000017266 0.000047447 0.000081789 -0.000124180 0.000012662 -0.000007630 -0.000005398 -0.000020311 0.000005386 -0.000034483 -0.000020450 0.000029436 -0.000038401 0.000121035 -0.000009022 0.000017429 -0.000003917 0.000005596 0.000014201 -0.000030424 0.000083602 -0.000036975 0.000003137 0.000011078 0.000003802 0.000003456 0.000005678 0.000010287 -0.000013759 0.000007980 0.000006341 -0.000006716 -0.000037750 0.000031847 0.000009001 -0.000007321 0.000013577 -0.000011943 0.000007246 0.000009029 0.000001816 -0.000031564 0.000020973 0.000004817 -0.000002125 -0.000020627 0.000007071 0.000023020 0.000014482 112.0883 AuxInfo=1/0/N:9,7,8,6,5,3,4,2,1/CRV:5.3,6.3,7.3,8.2/rA:21NN2C3C3C3CCCCHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s1;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000074444 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.0883 0 1 AuxInfo=1/0/N:9,7,8,6,5,3,4,2,1/CRV:5.3,6.3,7.3,8.2/rA:21NN2C3C3C3CCCCHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s1;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20632.inp" -scrdir="/scratch/" chk=000074444-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 000074444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 1 1 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 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| 0.000218 0.000056 0.141524 0.036846 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.286242e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 451.5597842834 114 264 114 34 34 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 21 21 21 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 0 112.0883 AuxInfo=1/0/N:9,7,8,6,5,3,4,2,1/CRV:5.3,6.3,7.3,8.2/rA:21NN2C3C3C3CCCCHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s1;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261517 0.000000 1.413592 2.303520 0.000000 1.399672 1.351404 2.270313 0.000000 2.239248 1.409950 1.400642 2.209917 0.000000 1.464673 3.677712 2.557093 2.564057 3.662277 0.000000 2.561513 3.779131 1.500354 3.710283 2.645656 3.079337 0.000000 2.563518 2.531593 3.718648 1.499564 3.669872 3.127314 5.086425 0.000000 3.719599 2.539137 2.622180 3.644013 1.505954 5.099493 3.340395 5.031822 0.000000 2.105578 3.985234 3.435710 2.680599 4.320616 1.101086 4.148445 2.667038 5.815239 0.000000 2.125873 4.305867 2.854142 3.319217 4.083507 1.104794 2.984407 3.949427 5.415875 1.788019 0.000000 2.132474 4.262622 2.945340 3.241409 4.117103 1.105948 3.178602 3.800859 5.472352 1.789523 1.792951 0.000000 2.932331 4.380401 2.181094 4.159212 3.358723 3.132248 1.108478 5.427603 4.076712 4.161016 2.643995 3.396784 0.000000 3.450194 4.138774 2.136659 4.395808 2.795395 4.154350 1.102515 5.855151 2.949959 5.205452 4.063085 4.231257 1.780990 0.000000 2.911480 4.389907 2.181107 4.150756 3.377893 3.076292 1.108204 5.411682 4.114800 4.166344 3.089686 2.782575 1.784966 1.781758 0.000000 2.933523 3.266093 4.173777 2.180118 4.291311 3.174598 5.429164 1.107325 5.674329 2.494989 3.774285 4.022442 5.552061 6.269212 5.811358 0.000000 2.932275 3.267283 4.172394 2.180156 4.291477 3.161321 5.428431 1.107163 5.676470 2.570882 4.133744 3.558951 5.836348 6.259927 5.534488 1.787663 0.000000 3.426160 2.612331 4.364545 2.112430 3.966204 4.188637 5.821785 1.100954 5.130074 3.766929 4.989163 4.838386 6.231007 6.463254 6.222618 1.786564 1.787092 0.000000 4.204283 3.257052 3.023561 4.269427 2.181582 5.500623 3.450604 5.663690 1.106905 6.256357 5.606594 5.967421 3.946765 2.904603 4.384817 6.143792 6.409340 5.798638 0.000000 4.331019 2.593417 3.471323 3.898682 2.132578 5.778696 4.386058 5.103008 1.102309 6.355310 6.196095 6.197903 5.112484 4.049583 5.125609 5.806275 5.787892 4.961990 1.785787 0.000000 4.191541 3.303101 2.979707 4.296351 2.181019 5.468977 3.360157 5.705591 1.106574 6.279930 5.815909 5.632204 4.252020 2.766394 3.921127 6.433461 6.193383 5.860008 1.784228 1.787565 0.000000 C7H12N2 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 0 112.0883 AuxInfo=1/0/N:9,7,8,6,5,3,4,2,1/CRV:5.3,6.3,7.3,8.2/rA:21NN2C3C3C3CCCCHHHHHHHHHHHH/rB:;s1;s1s2;s2s3;s1;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2456896 1.5353633 0.9336080 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= 3081 NPrTT= 15450 LenC2= 3005 LenP2D= 10858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.44D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -382.727999463913 -382.769293352214 -0.041293888301 -382.884716853181 -0.115423500967 -382.552606039493 0.332110813688 -382.895612739881 -0.343006700387 -382.931001364192 -0.035388624312 -382.931060459672 -0.000059095479 -382.931066372830 -0.000005913159 -382.931067995893 -0.000001623062 -382.931024649985 0.000043345907 -382.931024754192 -0.000000104207 -382.931024778342 -0.000000024150 -382.931024818046 -0.000000039704 -382.931024820961 -0.000000002915 -382.931024821233 -0.000000000272 -382.931024821245 -0.000000000012 -382.931024821258 -0.000000000013 -382.931024821 17 3.810231193706e+02 -1.792964305633e+03 5.774503771574e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22524229. IVT= 59140 IEndB= 59140 NGot= 402653184 MDV= 381106755 LenX= 381106755 LenY= 381093318 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22523398. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.12D-15 1.52D-09 XBig12= 1.42D+02 6.76D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.12D-15 1.52D-09 XBig12= 6.19D+01 1.65D+00. 63 vectors produced by pass 2 Test12= 4.12D-15 1.52D-09 XBig12= 8.82D-02 3.75D-02. 63 vectors produced by pass 3 Test12= 4.12D-15 1.52D-09 XBig12= 2.50D-05 4.92D-04. 27 vectors produced by pass 4 Test12= 4.12D-15 1.52D-09 XBig12= 1.68D-09 4.59D-06. 3 vectors produced by pass 5 Test12= 4.12D-15 1.52D-09 XBig12= 8.76D-14 3.31D-08. 1 vectors produced by pass 6 Test12= 4.12D-15 1.52D-09 XBig12= 8.01D-17 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 283 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.398 -0.795 97.140 0.288 0.179 56.731 168.991 1.190 175.833 0.343 0.242 90.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT494.900S Tue Jun 6 16:33:50 2017 -14.04128 -13.95980 -9.94136 -9.93962 -9.91825 -9.90156 -9.90037 -9.89419 -9.87502 -0.91735 -0.79603 -0.71233 -0.66320 -0.65330 -0.63352 -0.57032 -0.50807 -0.48491 -0.44062 -0.42289 -0.38997 -0.38371 -0.37358 -0.37064 -0.35593 -0.35038 -0.34689 -0.33748 -0.32352 -0.31090 -0.30984 -0.21492 -0.19319 -0.17008 0.00191 0.04429 0.07173 0.08408 0.09003 0.11190 0.11872 0.12298 0.13609 0.14643 0.15309 0.16348 0.16949 0.17386 0.17500 0.18802 0.19757 0.21016 0.21679 0.22747 0.23258 0.25815 0.26498 0.27169 0.28677 0.29091 0.29762 0.30925 0.32376 0.33418 0.35494 0.37489 0.38232 0.39533 0.41134 0.43581 0.44547 0.46119 0.49016 0.50017 0.52914 0.55384 0.56597 0.61048 0.64414 0.68217 0.69534 0.70832 0.83177 0.84081 0.86457 0.89617 0.92016 0.93722 0.99860 1.03331 1.04198 1.04876 1.08161 1.08779 1.09728 1.09895 1.12954 1.14273 1.14702 1.17362 1.28290 1.30093 1.32619 1.41047 1.51457 22.41307 22.46160 22.54307 22.61941 22.63312 22.65859 22.71933 31.48824 31.58905 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 21 N N C C C C C C C H H H H H H H H H H H H -0.193039 -0.133052 0.256566 0.191415 0.065235 -0.637562 -0.789643 -0.794106 -0.796467 0.248501 0.234824 0.237060 0.226818 0.248557 0.225119 0.223715 0.225062 0.269836 0.220559 0.253212 0.217388 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N C C C C C C C -0.193039 -0.133052 0.256566 0.191415 0.065235 0.082823 -0.089148 -0.075492 -0.105308 0.00000 5.42604524e-01 1.54075334e+00 -9.67636349e-04 1.06398298e+02 -7.95334491e-01 9.71399311e+01 2.88267337e-01 1.78800264e-01 5.67310149e+01 -68.4100 -15.7521 -9.1364 -6.1234 0.0008 0.0009 0.0010 46.1337 123.6376 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 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|A|A|A -68.3052 46.0641 123.6247 135.4019 150.9238 175.8291 241.3248 261.0680 267.6790 280.0414 325.8253 515.8795 569.5311 595.2524 640.3385 673.6664 704.2796 813.4919 942.5811 973.7149 1002.1746 1035.1033 1042.2206 1050.0017 1104.7551 1116.4722 1157.6302 1222.5232 1287.7550 1380.0603 1384.3743 1392.8088 1396.8891 1413.7962 1445.8585 1462.4232 1463.3764 1469.2099 1472.6470 1476.1080 1480.3014 1482.3944 1487.1370 1507.7016 1595.6882 2957.2470 2969.2617 2972.2388 2981.6732 3022.1847 3039.3163 3044.1133 3060.3284 3090.5558 3098.1462 3109.7163 3113.7348 1.0190 1.0684 1.5109 1.3322 1.1685 2.2642 2.4686 4.0021 2.5480 2.5166 3.6771 2.6986 4.3634 4.0800 4.5713 5.7360 4.2995 2.8097 2.1276 1.5673 1.7055 1.3814 1.4441 1.5083 2.0669 1.3289 2.3718 5.0827 5.0025 2.9933 1.7840 1.3141 1.5075 1.7220 1.2327 1.0556 1.1364 1.0497 1.1175 1.0586 1.2841 1.1204 1.2067 2.4027 7.0433 1.0396 1.0395 1.0384 1.0363 1.0980 1.0981 1.0981 1.1008 1.0946 1.0965 1.0978 1.0955 0.0028 0.0013 0.0136 0.0144 0.0157 0.0412 0.0847 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