Gaussian 09 GINC-KIMIK2021 CBGUSER 000102090 EM64L-G09RevD.01 27-Jul-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 134.1137 0 1 AuxInfo=1/0/N:9,10,5,3,7,2,8,4,11,6,1/E:(1,2)/rA:34NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s6;s6;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6533.inp" -scrdir="/scratch/" chk=000102090.chk nprocshared=4 mem=7GB #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 000102090 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 33 34 3 4 12 13 5 14 15 6 16 17 7 18 19 9 10 20 8 21 22 11 23 24 25 26 27 28 29 30 31 32 1.4582 1.019 1.0192 1.5299 1.5333 1.095 1.0969 1.5304 1.0966 1.0968 1.5403 1.0978 1.0982 1.5297 1.0968 1.0968 1.5313 1.5287 1.0973 1.5301 1.0968 1.0968 1.5275 1.0974 1.0974 1.0958 1.0954 1.094 1.095 1.0952 1.0952 1.0955 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 11 33 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 9 9 10 5 5 5 8 8 21 7 7 7 11 11 23 6 6 6 25 25 26 6 6 6 28 28 29 1 1 1 8 8 31 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 33 34 34 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 9 10 20 10 20 20 8 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 8 31 32 31 32 32 109.3624 109.6883 106.275 113.5006 107.6157 109.6636 110.2007 108.7173 106.9391 111.2115 109.622 109.3721 109.8912 109.4756 107.1789 115.8972 108.4283 108.5912 108.4997 108.9377 106.0461 111.3147 109.6756 109.4847 109.4604 109.6536 107.159 109.6765 112.4446 108.6012 109.7398 108.2934 107.9791 111.3494 109.4814 109.6342 109.6308 109.4946 107.156 111.178 109.4558 109.4111 109.8483 109.7615 107.0952 110.5746 111.4986 111.6797 107.7618 106.5879 108.5326 110.5948 110.9481 111.2385 107.819 107.9915 108.1179 110.335 109.3334 109.0092 110.2522 110.1164 107.7424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 33 33 33 34 34 34 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 10 10 10 20 20 20 4 4 4 9 9 9 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 8 31 32 8 31 32 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 9 10 20 9 10 20 9 10 20 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 23 24 11 23 24 11 23 24 1 31 32 1 31 32 1 31 32 176.8735 55.4575 -62.0876 60.6906 -60.7254 -178.2704 -176.0906 62.1854 -55.0558 61.692 -60.032 -177.2732 -54.2896 -176.0135 66.7452 -177.253 60.5006 -54.3006 -56.481 -178.7274 66.4714 60.4201 -61.8262 -176.6275 178.432 57.1462 -60.1678 -60.0009 178.7132 61.3992 57.458 -63.8279 178.8581 57.8795 -179.722 -60.2893 -179.9119 -57.5135 61.9193 -64.8907 57.5078 176.9406 178.6414 -59.9667 57.3176 -59.9472 61.4447 178.729 57.3398 178.7316 -63.984 173.649 53.7772 -67.837 49.6558 -70.216 168.1697 -67.9913 172.1369 50.5227 58.5013 178.0981 -61.5021 -179.136 -59.5392 60.8606 -61.2933 58.3036 178.7034 178.4896 -59.9744 57.0924 57.1848 178.7209 -64.2124 -60.1052 61.4308 178.4975 179.6511 -59.4802 59.2746 58.3445 179.2133 -62.032 -59.1568 61.712 -179.5332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 204 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 34 34 34 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= 6328 NPrTT= 30681 LenC2= 5546 LenP2D= 18116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.32D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00231 0.00257 0.00353 0.00365 0.00368 0.00373 0.00375 0.00406 0.00417 0.02426 0.03290 0.03458 0.03470 0.03484 0.03491 0.03507 0.03513 0.04512 0.04697 0.04764 0.04810 0.04814 0.04819 0.04834 0.04907 0.04937 0.05432 0.05486 0.05569 0.05575 0.05681 0.08401 0.08431 0.08458 0.08471 0.08564 0.08706 0.09342 0.12253 0.12275 0.12298 0.12305 0.12322 0.12504 0.12736 0.15946 0.15987 0.16000 0.16003 0.16008 0.16021 0.16106 0.16397 0.16888 0.17208 0.21751 0.21878 0.21910 0.21918 0.21946 0.22394 0.23886 0.28637 0.29058 0.29394 0.29409 0.29442 0.29455 0.29537 0.30063 0.31196 0.33408 0.33889 0.33960 0.33971 0.33997 0.33999 0.34032 0.34037 0.34040 0.34044 0.34048 0.34066 0.34164 0.34185 0.34196 0.34207 0.34224 0.34243 0.34269 0.34368 0.34518 0.39781 0.44332 0.44547 RFO step: Lambda=-3.13979401D-08. 1 2 3 0.00130977 0.00000127 0.00000000 0.00000099 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.79361 1.93660 1.93822 2.92141 2.92134 2.09467 2.09888 2.92037 2.09835 2.09817 2.93457 2.09885 2.10017 2.92075 2.09831 2.09749 2.92516 2.92451 2.10105 2.91934 2.09844 2.09824 2.91410 2.09218 2.10053 2.09038 2.09330 2.08772 2.09064 2.09040 2.09301 2.11517 2.09305 1.99869 1.98091 1.94966 1.97227 1.89920 1.90631 1.91939 1.90643 1.85662 1.97741 1.90606 1.90764 1.90691 1.90810 1.85363 2.00682 1.89567 1.90806 1.89493 1.89850 1.85378 1.97893 1.90668 1.90744 1.90672 1.90602 1.85388 1.95867 1.92724 1.87860 1.92686 1.88455 1.88531 1.97415 1.90607 1.90539 1.91236 1.90743 1.85461 1.97448 1.92592 1.90544 1.89004 1.90476 1.85958 1.93507 1.92844 1.95447 1.88075 1.87911 1.88333 1.94345 1.94254 1.93036 1.88459 1.88043 1.87990 1.93297 1.98823 1.88379 1.89427 1.90052 1.86116 -2.98303 1.15906 -0.90411 1.03282 -1.10827 3.11174 3.12933 0.99958 -1.02141 0.99203 -1.13773 3.12446 -1.02800 3.12543 1.10443 3.06187 0.93519 -1.08047 -1.09533 3.06118 1.04553 0.93609 -1.19059 3.07694 3.14050 1.00950 -1.01203 -1.01340 3.13879 1.11726 1.00832 -1.12268 3.13898 1.10116 -3.02413 -0.96997 -3.05495 -0.89706 1.15710 -1.04481 1.11308 -3.11595 3.13702 -1.01163 1.00929 -1.01519 1.11934 3.14026 1.00557 3.14011 -1.12216 3.11907 1.03506 -1.06493 0.96097 -1.12304 3.06016 -1.09649 3.10269 1.00270 1.01096 3.11477 -1.07936 -3.09604 -0.99224 1.09682 -1.03906 1.06475 -3.12938 3.13668 -1.02605 1.01211 1.00567 3.12612 -1.11891 -1.01991 1.10054 3.13870 -3.14108 -0.94629 1.07331 1.00158 -3.08681 -1.06722 -1.01612 1.17867 -3.08492 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00005 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00004 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00020 -0.00010 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00005 0.00000 -0.00002 -0.00004 0.00002 -0.00003 0.00005 0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00010 0.00001 0.00007 0.00002 0.00000 -0.00004 0.00005 0.00003 -0.00005 0.00001 0.00001 -0.00005 -0.00001 -0.00001 0.00004 0.00003 0.00001 -0.00004 0.00002 0.00000 0.00002 0.00006 -0.00006 -0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00003 -0.00016 0.00013 0.00004 -0.00001 0.00169 0.00152 0.00166 0.00199 0.00181 0.00195 0.00037 0.00044 0.00043 0.00038 0.00046 0.00045 0.00040 0.00047 0.00046 0.00109 0.00106 0.00107 0.00106 0.00103 0.00104 0.00109 0.00106 0.00108 0.00019 0.00019 0.00020 0.00011 0.00010 0.00012 0.00013 0.00013 0.00015 0.00015 0.00016 0.00012 0.00019 0.00020 0.00015 0.00019 0.00020 0.00015 -0.00033 -0.00039 -0.00033 -0.00034 -0.00040 -0.00034 -0.00032 -0.00038 -0.00033 -0.00077 -0.00078 -0.00072 -0.00068 -0.00070 -0.00064 -0.00074 -0.00075 -0.00069 -0.00055 -0.00052 -0.00053 -0.00058 -0.00055 -0.00056 -0.00051 -0.00048 -0.00049 -0.00012 -0.00011 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 -0.00009 -0.00010 -0.00007 0.00001 0.00009 -0.00005 0.00002 0.00010 -0.00010 -0.00002 0.00006 0.00015 0.00006 0.00006 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00007 0.00006 -0.00001 0.00001 0.00004 0.00001 -0.00002 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00005 0.00000 0.00000 0.00006 0.00003 0.00005 -0.00006 -0.00004 -0.00003 0.00004 0.00003 -0.00001 0.00002 -0.00001 -0.00007 -0.00014 0.00014 -0.00004 0.00005 -0.00006 0.00007 0.00006 0.00002 0.00000 -0.00001 -0.00001 -0.00007 -0.00008 0.00012 -0.00007 -0.00002 -0.00003 0.00008 0.00004 -0.00002 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0.00063 0.00059 0.00067 0.00058 0.00053 0.00062 -0.00111 -0.00110 -0.00102 -0.00095 -0.00094 -0.00086 -0.00088 -0.00086 -0.00078 -0.00023 -0.00020 -0.00026 -0.00018 -0.00015 -0.00021 -0.00026 -0.00023 -0.00029 -0.00042 -0.00044 -0.00033 -0.00042 -0.00044 -0.00033 -0.00054 -0.00055 -0.00045 -0.00090 -0.00083 -0.00086 -0.00096 -0.00090 -0.00092 -0.00089 -0.00083 -0.00085 -0.00035 -0.00038 -0.00038 -0.00040 -0.00042 -0.00043 -0.00033 -0.00036 -0.00036 0.00006 0.00006 0.00016 -0.00002 -0.00002 0.00008 0.00010 0.00009 0.00020 2.79376 1.93663 1.93825 2.92140 2.92130 2.09469 2.09890 2.92033 2.09838 2.09819 2.93458 2.09884 2.10019 2.92070 2.09834 2.09752 2.92510 2.92457 2.10106 2.91932 2.09848 2.09827 2.91411 2.09217 2.10053 2.09037 2.09331 2.08774 2.09063 2.09041 2.09303 2.11515 2.09305 1.99844 1.98081 1.94966 1.97230 1.89921 1.90635 1.91934 1.90644 1.85659 1.97743 1.90605 1.90766 1.90690 1.90814 1.85357 2.00666 1.89584 1.90800 1.89500 1.89846 1.85384 1.97897 1.90669 1.90744 1.90673 1.90603 1.85381 1.95858 1.92726 1.87855 1.92691 1.88454 1.88539 1.97416 1.90610 1.90539 1.91236 1.90746 1.85454 1.97451 1.92602 1.90545 1.88994 1.90477 1.85953 1.93504 1.92841 1.95445 1.88080 1.87921 1.88327 1.94341 1.94260 1.93032 1.88463 1.88044 1.87987 1.93300 1.98817 1.88364 1.89436 1.90062 1.86116 -2.98041 1.16159 -0.90144 1.03578 -1.10540 3.11475 3.12966 0.99991 -1.02102 0.99239 -1.13736 3.12489 -1.02763 3.12581 1.10488 3.06322 0.93644 -1.07934 -1.09398 3.06243 1.04665 0.93737 -1.18940 3.07800 3.14114 1.01009 -1.01135 -1.01277 3.13937 1.11793 1.00890 -1.12215 3.13960 1.10005 -3.02523 -0.97099 -3.05590 -0.89800 1.15624 -1.04569 1.11222 -3.11673 3.13679 -1.01182 1.00903 -1.01537 1.11920 3.14005 1.00531 3.13988 -1.12246 3.11865 1.03463 -1.06526 0.96055 -1.12347 3.05983 -1.09702 3.10213 1.00225 1.01007 3.11394 -1.08022 -3.09700 -0.99313 1.09590 -1.03995 1.06392 -3.13023 3.13633 -1.02643 1.01173 1.00527 3.12569 -1.11934 -1.02024 1.10018 3.13834 -3.14101 -0.94623 1.07347 1.00156 -3.08684 -1.06714 -1.01602 1.17876 -3.08472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.005580 0.001310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.178122e-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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 33 34 3 4 12 13 5 14 15 6 16 17 7 18 19 9 10 20 8 21 22 11 23 24 25 26 27 28 29 30 31 32 1.4783 1.0248 1.0257 1.5459 1.5459 1.1084 1.1107 1.5454 1.1104 1.1103 1.5529 1.1107 1.1114 1.5456 1.1104 1.1099 1.5479 1.5476 1.1118 1.5448 1.1104 1.1103 1.5421 1.1071 1.1116 1.1062 1.1077 1.1048 1.1063 1.1062 1.1076 1.1193 1.1076 -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 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 11 33 3 3 3 4 4 12 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 9 9 10 5 5 5 8 8 21 7 7 7 11 11 23 6 6 6 25 25 26 6 6 6 28 28 29 1 1 1 8 8 31 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 33 34 34 4 12 13 12 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 9 10 20 10 20 20 8 21 22 21 22 22 11 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 8 31 32 31 32 32 114.5166 113.4978 111.7075 113.0026 108.8163 109.2238 109.9731 109.2307 106.3765 113.2972 109.2092 109.2999 109.2579 109.3261 106.2051 114.9825 108.6138 109.324 108.5718 108.776 106.2138 113.3844 109.2445 109.2885 109.2471 109.2069 106.2197 112.2233 110.4224 107.6358 110.4012 107.9767 108.0205 113.1107 109.2096 109.1709 109.5699 109.2877 106.2614 113.1293 110.3469 109.1739 108.2913 109.1349 106.5463 110.8712 110.4916 111.9831 107.7591 107.665 107.9066 111.3518 111.2994 110.6014 107.9792 107.7409 107.7104 110.751 113.9174 107.933 108.5339 108.8919 106.6366 -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|-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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 33 33 33 34 34 34 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 10 10 10 20 20 20 4 4 4 9 9 9 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 8 31 32 8 31 32 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 9 10 20 9 10 20 9 10 20 8 21 22 8 21 22 8 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 23 24 11 23 24 11 23 24 1 31 32 1 31 32 1 31 -170.9152 66.4091 -51.8016 59.1762 -63.4995 178.2898 179.2976 57.2716 -58.5227 56.8389 -65.1871 179.0186 -58.9002 179.0738 63.2795 175.4321 53.5824 -61.9061 -62.7576 175.3928 59.9042 53.6338 -68.2158 176.2956 179.9375 57.8403 -57.9848 -58.0636 179.8391 64.014 57.7724 -64.3248 179.8501 63.0919 -173.2699 -55.5755 -175.0357 -51.3975 66.2969 -59.8634 63.7748 -178.5308 179.7381 -57.9621 57.828 -58.1661 64.1337 179.9238 57.615 179.9148 -64.295 178.7098 59.3047 -61.0157 55.0597 -64.3454 175.3342 -62.824 177.771 57.4505 57.924 178.4632 -61.8427 -177.3902 -56.851 62.843 -59.5335 61.0057 -179.3002 179.7188 -58.7883 57.9895 57.6204 179.1133 -64.1088 -58.4366 63.0563 179.8341 -179.9706 -54.2183 61.496 57.3863 -176.8615 -61.1472 -58.2194 67.5328 -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|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:9,10,5,3,7,2,8,4,11,6,1/E:(1,2)/rA:34NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s6;s6;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.503099 0.000000 6.297279 1.529910 0.000000 8.835567 1.533320 2.561746 0.000000 4.977874 2.525296 1.530424 3.908864 0.000000 10.107847 2.605086 3.962611 1.540263 5.130273 0.000000 3.807830 3.885639 2.526688 5.086361 1.529711 6.451277 0.000000 2.451078 5.052241 3.887399 6.401781 2.526947 7.657156 1.530106 0.000000 10.273720 3.048829 4.440580 2.511111 5.392102 1.531316 6.780775 7.851488 0.000000 11.382705 3.949760 5.110882 2.550918 6.434656 1.528682 7.635965 8.943850 2.502611 0.000000 1.458180 6.369964 5.049263 7.608188 3.883246 8.957363 2.522577 1.527544 9.216916 10.157644 0.000000 7.583078 1.095048 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4.372701 5.385494 5.002925 2.482019 3.167867 6.710377 7.001364 2.517697 7.583647 7.839879 9.406231 9.171676 3.778143 3.850211 4.382578 0.000000 12.425452 4.798620 6.078424 3.519263 7.368900 2.205075 8.654788 9.942395 2.779732 1.106194 11.226825 5.063286 4.915819 6.269761 6.171934 3.729411 3.820514 7.450854 7.534165 2.526487 8.720554 8.789448 10.085813 10.001930 2.536111 3.172999 3.787011 1.789725 0.000000 11.693648 4.294772 5.300732 2.813371 6.729142 2.197262 7.850148 9.241734 2.818098 1.107572 10.409761 4.571086 4.792975 5.203378 5.423253 3.048912 2.616126 7.062979 6.896828 3.096597 7.934016 7.783775 9.383144 9.486539 3.128292 2.654010 3.851345 1.788129 1.787681 0.000000 2.186304 6.648068 5.235784 7.775762 4.215853 9.173788 2.766759 2.174428 9.748668 10.256353 1.119300 6.987592 6.781103 5.410720 5.116341 7.649013 7.932441 4.419252 4.753992 9.206857 2.533149 3.082944 3.082302 2.548510 10.782502 9.882130 9.239581 10.115276 11.237087 10.426105 0.000000 2.102496 6.702174 5.300685 7.838703 4.258541 9.251445 2.825458 2.170439 9.594491 10.366221 1.107594 6.804573 7.056861 5.186657 5.489474 7.911982 7.790357 4.790029 4.436671 9.453821 3.166597 2.604149 2.488829 3.086881 10.660478 9.559815 9.048656 10.383865 11.356164 10.387563 1.785908 0.000000 1.024804 8.545852 7.252276 9.827455 5.969600 11.153172 4.675381 3.406823 11.474428 12.365655 2.119657 8.622466 8.675445 7.354682 7.389381 9.884426 9.928077 6.144802 6.100736 11.193551 4.884951 4.832454 3.614243 3.706655 12.488997 11.562365 10.807150 12.360160 13.305460 12.505307 2.590326 2.408914 0.000000 1.025664 7.763471 6.627808 9.145152 5.216182 10.353516 4.185441 2.738018 10.687504 11.644765 2.108673 7.857645 7.701480 6.972090 6.765569 9.213564 9.418576 5.112762 5.381720 10.249442 4.398545 4.711584 3.030308 2.536074 11.641466 10.922278 9.957170 11.639410 12.516606 11.919707 2.559939 2.990322 1.696982 0.000000 4.6658944 0.2150867 0.2098884 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= 150 150 150 150 150 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 6328 NPrTT= 30681 LenC2= 5503 LenP2D= 17946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.40D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 150 150 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -448.583985129390 -448.702450340684 -0.118465211294 -448.960105787731 -0.257655447047 -448.960435317042 -0.000329529311 -448.962737525182 -0.002302208140 -448.962746757352 -0.000009232170 -448.962748741195 -0.000001983843 -448.962925225195 -0.000176484001 -448.962925318276 -0.000000093080 -448.962925317462 0.000000000814 -448.962925326620 -0.000000009158 -448.962925326709 -0.000000000089 -448.962925326720 -0.000000000011 -448.962925327 13 4.470655569795e+02 -2.263988432846e+03 7.566668426264e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016747. IVT= 93498 IEndB= 93498 NGot= 939524096 MDV= 864442218 LenX= 864442218 LenY= 864417441 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.56249899e-02 5.61416516e-01 -3.76073577e-01 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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013855160 -0.007488741 0.000348475 -0.005091970 0.002255046 0.002026243 -0.003663260 -0.005070055 -0.007215663 -0.000871628 0.003320692 -0.001883028 -0.000165374 0.009477621 0.006253271 0.004752793 -0.004938475 0.006995916 0.000638968 -0.008596511 -0.005261834 0.000425886 0.008718297 0.007002815 -0.004249022 -0.006332673 -0.004497128 0.001539229 0.004180933 -0.002600662 -0.004640376 -0.004229589 -0.001630909 -0.001319893 -0.007690386 0.002555223 0.001407601 -0.002356794 -0.008172396 0.000014562 0.001593085 0.007710584 0.000891314 0.008064588 -0.002295227 0.000914627 0.007973501 -0.003428063 -0.001671904 0.001597477 0.008381964 -0.000299549 -0.001626375 -0.007621292 0.000024113 -0.007492602 0.002564919 0.000934334 -0.001544512 -0.008646269 -0.000215394 0.007694662 -0.002676663 -0.000199677 0.001747275 0.007538680 0.002587785 -0.005269690 0.002785022 0.000577210 -0.001737240 -0.008213057 -0.006791417 -0.003246676 -0.000127650 0.001292957 0.001397621 0.007103123 0.005302376 -0.004747824 -0.000543665 -0.000811452 0.007599771 -0.002648110 -0.005995175 -0.002926530 -0.001491203 -0.000429267 0.001217812 0.007395202 -0.008552738 0.015103531 -0.002970183 -0.001142587 0.000435663 0.007101940 0.012252728 0.000266733 0.006397278 -0.001300958 -0.007349633 -0.010237653 0.015103531 0.005332479 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -448.971530620441 -448.971548163650 -0.000017543209 -448.971548222014 -0.000000058364 -448.971548249864 -0.000000027850 -448.971548254673 -0.000000004809 -448.971548254727 -0.000000000054 -448.971548254738 -0.000000000011 -448.971548255 7 4.463801636833e+02 -2.246198592813e+03 7.482339610055e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016747. IVT= 93498 IEndB= 93498 NGot= 939524096 MDV= 864442218 LenX= 864442218 LenY= 864417441 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= 12246 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 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 V V V V -13.963202 -9.910498 -9.893605 -9.882752 -9.881627 -9.881409 -9.880621 -9.880115 -9.880071 -9.874149 -9.873488 -0.787964 -0.728983 -0.711480 -0.678795 -0.634928 -0.604463 -0.585620 -0.538783 -0.510239 -0.507023 -0.487783 -0.433267 -0.420342 -0.406182 -0.393219 -0.386016 -0.380555 -0.363623 -0.357167 -0.342955 -0.331881 -0.326622 -0.322604 -0.306473 -0.294929 -0.292664 -0.289202 -0.276971 -0.274791 -0.268270 -0.266039 -0.264955 -0.250556 -0.165299 0.070151 0.087387 0.091369 0.094271 0.110456 0.111647 0.120205 0.126122 0.128051 0.138988 0.147963 0.151526 0.154478 0.159182 0.162327 0.167953 0.174256 0.178310 0.187664 0.191598 0.195847 0.199358 0.203112 0.206236 0.210953 0.218971 0.224984 0.235875 0.242426 0.244981 0.247986 0.261522 0.265782 0.277219 0.293765 0.301618 0.310802 0.312864 0.318033 0.330035 0.336716 0.342165 0.347820 0.357840 0.358840 0.381226 0.392597 0.400254 0.407138 0.436727 0.438826 0.448171 0.459512 0.484224 0.487398 0.503684 0.511730 0.518598 0.538478 0.541716 0.551170 0.565113 0.611087 0.639503 0.697377 0.778172 0.833148 0.853741 0.867116 0.913632 0.950287 0.953931 0.966394 0.978182 0.982489 0.991646 0.995647 1.015936 1.025486 1.044679 1.055009 1.058732 1.081223 1.104469 1.123357 1.136779 1.138525 1.144175 1.164340 1.184928 1.186267 1.208696 1.222941 1.256865 1.279180 1.298666 1.327176 1.392311 1.468092 1.554369 22.482173 22.538145 22.578485 22.614567 22.642277 22.649461 22.671747 22.684085 22.694876 22.700268 31.476120 22.050156 15.960221 15.960173 15.958348 15.958357 15.957901 15.958015 15.957880 15.957765 15.957101 15.957288 1.766230 1.311951 1.348967 1.395806 1.441330 1.337604 1.475059 1.469379 1.273498 1.201150 1.235135 1.130410 0.888970 0.977848 1.090254 1.045866 0.999040 1.101674 1.021775 1.196866 1.149475 1.039022 1.077781 1.155592 1.236987 1.114829 1.314978 1.191368 1.128083 1.048252 1.096715 1.165870 1.516600 1.612513 1.153295 1.001187 1.004102 0.947747 1.102644 1.045330 1.054620 1.060957 1.037872 1.190339 0.967087 1.112092 0.922508 1.416426 1.117251 1.029977 1.197442 1.011277 1.085382 1.224139 1.127213 1.142204 1.150695 1.222106 1.082657 1.229757 1.370925 1.345532 1.431601 1.581993 1.655878 1.415682 1.408787 1.445050 1.524390 1.520751 1.187510 1.100332 1.593126 1.255072 1.401727 1.425503 1.441162 1.563912 1.559663 1.512427 1.701367 1.652041 1.700915 2.310101 2.444337 1.929586 1.910969 2.365424 1.951780 2.449067 2.416773 2.584766 1.823996 1.877685 2.115822 1.340443 2.007684 1.864594 1.929158 2.233529 2.476193 2.834221 3.024114 3.109637 3.256242 3.115873 3.125398 2.557633 3.102355 2.953428 2.773683 3.014942 2.975720 2.847601 2.607995 2.686970 2.577761 2.651131 2.648671 2.577001 2.578917 2.614934 2.551803 2.585729 2.602328 2.624584 2.721754 2.627229 2.815459 2.818593 2.807122 2.955931 2.866283 2.843485 57.416807 57.415024 57.412390 57.407865 57.398184 57.399272 57.386762 57.377436 57.375569 57.371804 80.073686 4.463801636833D+02 PT981S 2017-07-27T07:29:32.000+02:00 Mulliken charges: 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 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.519311 -0.396644 -0.400134 -0.398721 -0.392586 -0.024204 -0.391027 -0.370257 -0.734685 -0.726496 -0.446225 0.212567 0.195208 0.203123 0.196164 0.196391 0.190425 0.199482 0.202366 0.202210 0.196282 0.201630 0.222466 0.186743 0.211396 0.209421 0.224997 0.214498 0.214367 0.209764 0.187139 0.217861 0.258413 0.247377 0.00000 -9.88141 -9.88062 -9.88011 -9.88007 -9.87415 -9.87349 -0.78796 -0.72898 -0.71148 -0.67880 -0.63493 -0.60446 -0.58562 -0.53878 -0.51024 -0.50702 -0.48778 -0.43327 -0.42034 -0.40618 -0.39322 -0.38602 -0.38056 -0.36362 -0.35717 -0.34296 -0.33188 -0.32662 -0.32260 -0.30647 -0.29493 -0.29266 -0.28920 -0.27697 -0.27479 -0.26827 -0.26604 -0.26496 -0.25056 -0.16530 0.07015 0.08739 0.09137 0.09427 0.11046 0.11165 0.12021 0.12612 0.12805 0.13899 0.14796 0.15153 0.15448 0.15918 0.16233 0.16795 0.17426 0.17831 0.18766 0.19160 0.19585 0.19936 0.20311 0.20624 0.21095 0.21897 0.22498 0.23588 0.24243 0.24498 0.24799 0.26152 0.26578 0.27722 0.29377 0.30162 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-0.11558 -0.16141 -0.05503 0.03492 0.09214 0.10974 -0.12742 -0.04799 -0.29014 0.37195 -0.18119 -0.01749 -0.00330 0.00307 0.00555 -0.00366 0.02312 -0.02906 0.02761 0.00892 -0.00837 -0.05546 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15932 0.83120 0.83270 0.76697 0.92067 1.14851 1.00399 0.17734 0.48623 0.24385 1.17430 0.81421 0.72334 0.62044 0.85965 0.88810 0.90581 0.04985 0.16390 0.19259 1.17431 0.81421 0.72315 0.62129 0.85936 0.88384 0.90732 0.04658 0.15511 0.19630 1.17433 0.81419 0.72421 0.62630 0.85918 0.88529 0.90212 0.04229 0.15435 0.19314 1.17431 0.81422 0.72383 0.61809 0.85860 0.88497 0.90727 0.04709 0.15651 0.19452 1.17436 0.81418 0.72488 0.54450 0.85397 0.84833 0.89611 0.02225 0.00627 0.13690 1.17430 0.81423 0.72319 0.61898 0.85929 0.88510 0.90785 0.05125 0.15197 0.18547 1.17431 0.81421 0.72605 0.60405 0.85608 0.89114 0.90632 0.04425 0.16051 0.18288 1.17427 0.81434 0.72556 0.69212 0.91567 0.88143 0.90220 0.23320 0.16462 0.21307 1.17428 0.81430 0.72542 0.69470 0.88725 0.89749 0.91193 0.18169 0.19858 0.23031 1.17436 0.81429 0.73104 0.61573 0.81318 0.87484 0.92473 0.06362 0.15424 0.22810 0.51543 0.28091 0.51349 0.29879 0.51368 0.29376 0.51389 0.29589 0.51417 0.29744 0.51284 0.29933 0.51379 0.29592 0.51371 0.29184 0.51648 0.29188 0.51368 0.29860 0.51357 0.29693 0.51202 0.26969 0.51357 0.30609 0.51131 0.27936 0.50992 0.28704 0.51317 0.26400 0.51171 0.27611 0.51140 0.27759 0.51016 0.28422 0.51466 0.30818 0.51653 0.27711 0.50388 0.22523 0.50321 0.23888 Mulliken charges: 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 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.570762 -0.392188 -0.381446 -0.375397 -0.379404 -0.021738 -0.371640 -0.359805 -0.716467 -0.715935 -0.394145 0.203665 0.187726 0.192558 0.190215 0.188389 0.187830 0.190287 0.194445 0.191635 0.187720 0.189509 0.218293 0.180340 0.209323 0.203039 0.222830 0.212179 0.211014 0.205616 0.177161 0.206352 0.270895 0.257906 0.00000 1.30091052e-01 4.20175587e-01 -2.79423645e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3307 1.0680 -0.7102 1.3245 -69.3180 -75.5332 -70.7192 6.8671 -3.6708 0.7434 2.5388 -3.6764 1.1376 6.8671 -3.6708 0.7434 78.9473 1.7703 -0.5544 -5.5330 38.6905 -27.6748 12.3765 -0.5962 -2.2678 6.4703 -5937.7327 -357.3381 -161.7058 251.0836 -101.1646 -28.7681 -7.4870 13.8425 2.3797 -1233.2342 -1057.5353 -88.8108 48.0669 10.5664 -18.3312 0 -448.9715483 9.174E-9 1.631E-5 1.8875378,-2.7332879,0.8457501,5.105511,-2.7291192,0.5526801 C01 [X(C10H23N1)] 0.1300911 0.4201756 -0.2794236 @ 0.000027414 -0.000058761 -0.000010685 0.000003220 0.000003815 0.000010868 0.000007735 -0.000039976 -0.000021979 0.000015178 0.000027778 -0.000008216 -0.000001034 0.000041317 0.000025280 0.000001816 -0.000030279 0.000006918 0.000002895 -0.000038794 -0.000024318 -0.000027558 0.000015371 0.000017492 -0.000000599 0.000002246 -0.000000440 -0.000016870 0.000007682 -0.000013086 -0.000047810 0.000053281 0.000002928 -0.000004918 -0.000007464 0.000011480 -0.000003053 -0.000014877 0.000001244 0.000001940 0.000021920 0.000001850 -0.000005634 0.000004447 -0.000012350 -0.000009131 -0.000007771 -0.000012162 -0.000000286 0.000001711 -0.000007006 0.000002076 -0.000016887 -0.000003905 -0.000000978 -0.000008912 0.000003708 0.000005926 -0.000016035 0.000002147 0.000000991 0.000013870 -0.000008335 -0.000002922 0.000019952 -0.000001472 0.000013113 0.000003713 0.000008008 0.000000128 -0.000013360 0.000000695 0.000003411 0.000004870 0.000017096 0.000006101 0.000010468 0.000016488 0.000012180 0.000000846 0.000024078 0.000004553 -0.000012441 -0.000008492 -0.000003075 -0.000007696 -0.000000602 -0.000003085 -0.000001651 -0.000001988 0.000007614 -0.000009692 -0.000016216 0.000015566 0.000017251 -0.000006996 -0.000000899 0.000020211 0.000017373 -0.000004002 0.000013849 -0.000009404 134.1137 AuxInfo=1/0/N:9,10,5,3,7,2,8,4,11,6,1/E:(1,2)/rA:34NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s6;s6;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000102090 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:9,10,5,3,7,2,8,4,11,6,1/E:(1,2)/rA:34NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s6;s6;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7109.inp" -scrdir="/scratch/" chk=000102090-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102090 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000086 0.000027 0.017060 0.005495 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.330402e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 602.6129046616 156 356 156 45 45 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 34 34 34 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 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:9,10,5,3,7,2,8,4,11,6,1/E:(1,2)/rA:34NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s6;s6;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.646620 0.000000 6.415973 1.545944 0.000000 8.977412 1.545906 2.578288 0.000000 5.064416 2.582239 1.545392 3.962736 0.000000 10.258390 2.613262 3.984057 1.552909 5.194392 0.000000 3.873053 3.966314 2.583240 5.161501 1.545596 6.534844 0.000000 2.485723 5.160956 3.963431 6.505437 2.578725 7.772848 1.544849 0.000000 10.560731 3.160790 4.603789 2.574086 5.587817 1.547928 7.007632 8.106237 0.000000 11.512203 3.955124 5.115069 2.546314 6.481984 1.547582 7.695587 9.037720 2.541893 0.000000 1.478315 6.504835 5.159297 7.737553 3.958052 9.096064 2.576064 1.542076 9.497582 10.270408 0.000000 7.706817 1.108448 2.173475 2.188405 2.794606 2.895263 4.240126 5.260336 2.855117 4.334273 6.668041 0.000000 7.732100 1.110681 2.180427 2.180484 2.818069 2.814802 4.257972 5.286526 3.463079 4.209486 6.688365 1.776654 0.000000 6.600936 2.180028 1.110396 2.799663 2.180174 4.281264 2.813197 4.251808 4.773234 5.252874 5.280058 2.534641 3.095665 0.000000 6.601686 2.181135 1.110304 2.810889 2.180991 4.242791 2.811960 4.254153 5.169918 5.172615 5.278612 3.090699 2.530172 1.775920 0.000000 9.070733 2.172436 2.761728 1.110662 4.218764 2.178013 5.233177 6.648360 3.518278 2.700488 7.771235 3.094061 2.554261 3.057136 2.534147 0.000000 9.132398 2.182203 2.838749 1.111365 4.267400 2.181204 5.309691 6.705494 2.806580 2.804897 7.846826 2.518740 3.096908 2.605188 3.186827 1.777083 0.000000 5.182141 2.809801 2.179988 4.254592 1.110379 5.301598 2.180199 2.808344 5.762682 6.646012 4.244887 3.113478 2.588886 3.095672 2.537323 4.435470 4.803178 0.000000 5.179283 2.811454 2.180236 4.248634 1.109946 5.334807 2.179356 2.803217 5.412868 6.710318 4.244090 2.566314 3.146964 2.534668 3.096233 4.754270 4.439483 1.775789 0.000000 10.264677 2.805819 4.221125 2.166534 5.265755 1.111828 6.659333 7.801685 2.166695 2.166971 9.168866 3.195180 2.550086 4.768325 4.374429 2.523390 3.083839 5.137257 5.479318 0.000000 4.172592 4.253680 2.811715 5.281601 2.179765 6.695376 1.110448 2.183775 7.391587 7.734026 2.807102 4.775148 4.445642 3.137468 2.583386 5.116824 5.504507 2.534575 3.094701 6.756553 0.000000 4.172170 4.252934 2.810014 5.274458 2.179183 6.719483 1.110341 2.180043 7.120074 7.786886 2.809013 4.436082 4.790845 2.582886 3.132379 5.393217 5.187500 3.095002 2.534217 7.018266 1.776645 0.000000 2.696991 5.300584 4.269887 6.702945 2.828896 7.888240 2.191275 1.107132 8.008350 9.222463 2.162267 5.165076 5.490901 4.459936 4.804052 7.018339 6.834380 3.153476 2.598772 7.968877 3.105212 2.542479 0.000000 2.718572 5.276969 4.250254 6.686062 2.806072 7.843419 2.179466 1.111552 8.225966 9.154887 2.176530 5.434616 5.166193 4.785629 4.446888 6.787111 7.057626 2.577311 3.125189 7.713895 2.538625 3.095883 1.778267 0.000000 11.557598 4.171698 5.657607 3.536031 6.602310 2.199951 8.054450 9.111402 1.106182 2.759137 10.531007 3.875666 4.303249 5.871994 6.173058 4.356523 3.811903 6.684867 6.411324 2.531849 8.424018 8.206534 8.995982 9.169509 0.000000 10.693442 3.524554 4.766163 2.825971 5.811724 2.196280 7.124208 8.269439 1.107724 2.829123 9.591007 3.112841 4.107936 4.675269 5.400884 3.808681 2.603147 6.181207 5.561129 3.095367 7.563838 7.063754 8.115838 8.531556 1.788348 0.000000 9.867262 2.861973 4.311993 2.860993 5.026349 2.212896 6.506988 7.455512 1.104774 3.517152 8.903532 2.274680 3.059257 4.587880 5.026609 3.883739 3.201171 5.136331 4.711869 2.512649 7.000372 6.693307 7.269773 7.528050 1.784895 1.788889 0.000000 11.532322 4.215071 5.184722 2.792546 6.600276 2.205832 7.704744 9.092398 3.514732 1.106320 10.249758 4.831719 4.372701 5.385494 5.002924 2.482019 3.167867 6.710378 7.001364 2.517696 7.583647 7.839879 9.406232 9.171676 3.778143 3.850211 4.382578 0.000000 12.425452 4.798620 6.078424 3.519264 7.368900 2.205075 8.654788 9.942396 2.779732 1.106194 11.226826 5.063285 4.915819 6.269761 6.171933 3.729411 3.820514 7.450854 7.534165 2.526487 8.720555 8.789447 10.085813 10.001931 2.536110 3.172998 3.787011 1.789725 0.000000 11.693648 4.294772 5.300733 2.813371 6.729142 2.197263 7.850148 9.241735 2.818098 1.107572 10.409762 4.571086 4.792975 5.203378 5.423253 3.048912 2.616126 7.062979 6.896828 3.096597 7.934017 7.783775 9.383145 9.486539 3.128292 2.654010 3.851345 1.788130 1.787680 0.000000 2.186304 6.648068 5.235785 7.775762 4.215854 9.173789 2.766760 2.174427 9.748668 10.256353 1.119300 6.987593 6.781104 5.410720 5.116342 7.649014 7.932442 4.419252 4.753992 9.206857 2.533149 3.082945 3.082303 2.548510 10.782501 9.882130 9.239581 10.115276 11.237087 10.426105 0.000000 2.102496 6.702175 5.300685 7.838703 4.258542 9.251446 2.825458 2.170438 9.594491 10.366221 1.107595 6.804574 7.056861 5.186657 5.489475 7.911983 7.790358 4.790029 4.436671 9.453821 3.166597 2.604149 2.488829 3.086881 10.660478 9.559816 9.048656 10.383866 11.356165 10.387563 1.785908 0.000000 1.024805 8.545852 7.252276 9.827454 5.969600 11.153172 4.675381 3.406823 11.474428 12.365654 2.119656 8.622466 8.675445 7.354682 7.389381 9.884427 9.928078 6.144802 6.100736 11.193551 4.884950 4.832454 3.614243 3.706655 12.488997 11.562365 10.807150 12.360160 13.305460 12.505307 2.590326 2.408914 0.000000 1.025663 7.763471 6.627808 9.145152 5.216183 10.353516 4.185442 2.738018 10.687505 11.644765 2.108673 7.857646 7.701480 6.972090 6.765570 9.213565 9.418577 5.112762 5.381721 10.249443 4.398544 4.711584 3.030309 2.536074 11.641466 10.922278 9.957170 11.639410 12.516606 11.919708 2.559939 2.990322 1.696982 0.000000 C10H23N 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 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:9,10,5,3,7,2,8,4,11,6,1/E:(1,2)/rA:34NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s6;s6;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.6658931 0.2150867 0.2098884 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= 6328 NPrTT= 30681 LenC2= 5503 LenP2D= 17946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.40D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 150 150 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -448.616640203968 -448.725736760285 -0.109096556317 -448.968711367848 -0.242974607563 -448.968837605988 -0.000126238140 -448.971217225750 -0.002379619762 -448.971224513488 -0.000007287738 -448.971226551795 -0.000002038307 -448.971557987694 -0.000331435899 -448.971558169772 -0.000000182078 -448.971558169137 0.000000000635 -448.971558180620 -0.000000011483 -448.971558180892 -0.000000000272 -448.971558180901 -0.000000000010 -448.971558181 13 4.463801054631e+02 -2.246198480765e+03 7.482339124590e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017015. IVT= 93766 IEndB= 93766 NGot= 939524096 MDV= 864441950 LenX= 864441950 LenY= 864417173 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= 12246 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76933065. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 5.00D-15 1.00D-09 XBig12= 9.66D+01 2.95D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.00D-15 1.00D-09 XBig12= 3.65D+00 3.23D-01. 102 vectors produced by pass 2 Test12= 5.00D-15 1.00D-09 XBig12= 5.66D-03 9.97D-03. 100 vectors produced by pass 3 Test12= 5.00D-15 1.00D-09 XBig12= 6.09D-07 6.00D-05. 34 vectors produced by pass 4 Test12= 5.00D-15 1.00D-09 XBig12= 1.11D-11 2.49D-07. 3 vectors produced by pass 5 Test12= 5.00D-15 1.00D-09 XBig12= 6.35D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 443 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.680 -1.516 104.096 -0.524 -1.906 97.839 177.728 -1.969 168.316 -1.195 -2.690 170.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1153S 2017-07-27T07:34:35.000+02:00 -13.96320 -9.91050 -9.89361 -9.88275 -9.88163 -9.88141 -9.88062 -9.88012 -9.88007 -9.87415 -9.87349 -0.78797 -0.72898 -0.71148 -0.67880 -0.63493 -0.60446 -0.58562 -0.53878 -0.51024 -0.50702 -0.48778 -0.43327 -0.42034 -0.40618 -0.39322 -0.38602 -0.38055 -0.36362 -0.35717 -0.34295 -0.33188 -0.32662 -0.32261 -0.30647 -0.29493 -0.29266 -0.28920 -0.27697 -0.27479 -0.26827 -0.26604 -0.26496 -0.25056 -0.16530 0.07015 0.08739 0.09137 0.09427 0.11046 0.11165 0.12021 0.12612 0.12805 0.13899 0.14797 0.15153 0.15448 0.15918 0.16233 0.16795 0.17426 0.17831 0.18766 0.19160 0.19585 0.19936 0.20311 0.20623 0.21095 0.21897 0.22498 0.23587 0.24243 0.24498 0.24799 0.26152 0.26578 0.27722 0.29377 0.30162 0.31080 0.31286 0.31803 0.33004 0.33671 0.34216 0.34782 0.35784 0.35884 0.38122 0.39260 0.40025 0.40714 0.43673 0.43883 0.44817 0.45952 0.48422 0.48740 0.50368 0.51173 0.51860 0.53848 0.54171 0.55117 0.56511 0.61109 0.63950 0.69738 0.77817 0.83315 0.85374 0.86712 0.91363 0.95029 0.95393 0.96639 0.97818 0.98249 0.99164 0.99565 1.01594 1.02548 1.04468 1.05501 1.05873 1.08122 1.10447 1.12336 1.13678 1.13852 1.14417 1.16434 1.18493 1.18627 1.20870 1.22294 1.25686 1.27918 1.29867 1.32718 1.39231 1.46809 1.55437 22.48217 22.53814 22.57848 22.61456 22.64228 22.64946 22.67174 22.68408 22.69487 22.70026 31.47612 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 22 23 24 25 26 27 28 29 30 31 32 33 34 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.570761 -0.392151 -0.381444 -0.375482 -0.379388 -0.021713 -0.371650 -0.359790 -0.716485 -0.715913 -0.394128 0.203661 0.187722 0.192556 0.190211 0.188407 0.187855 0.190282 0.194438 0.191624 0.187717 0.189508 0.218286 0.180333 0.209326 0.203051 0.222831 0.212177 0.211007 0.205610 0.177153 0.206346 0.270896 0.257908 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.041957 -0.000768 0.001323 0.000780 0.005332 0.169912 0.005575 0.038829 -0.081277 -0.087120 -0.010629 0.00000 -1.36882424e-01 -4.08544235e-01 -2.93118079e-01 1.49680155e+02 -1.51576739e+00 1.04095712e+02 -5.23908620e-01 -1.90588186e+00 9.78389881e+01 -0.0004 -0.0002 0.0006 5.1938 9.7759 16.6588 33.3315 40.2217 50.6941 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 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|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 33.1527 39.5931 50.6875 77.3094 87.4817 123.4704 132.0319 136.4807 158.5954 195.9068 207.6134 230.1968 244.2819 252.0456 341.4436 357.2635 411.5433 427.9258 472.9796 503.9268 606.1019 722.2557 734.3605 762.3420 806.1021 822.2362 888.0667 911.7858 936.0964 945.1409 954.2224 981.9254 998.6402 1023.2585 1042.3994 1051.2136 1074.1454 1081.3457 1092.7776 1116.9059 1139.4114 1175.7681 1180.6249 1197.3637 1217.7022 1237.2152 1255.4041 1271.0655 1280.4906 1286.2842 1291.2852 1296.7638 1299.6252 1321.8540 1331.7628 1344.1670 1355.4480 1357.7530 1375.3802 1388.3896 1392.5344 1454.6051 1460.3021 1463.0284 1465.8831 1468.8093 1471.9185 1475.9860 1481.5235 1484.4756 1490.4781 1492.5625 1637.4505 2859.9336 2943.7425 2950.0654 2950.6178 2951.8392 2954.7006 2959.5040 2964.0612 2964.9665 2969.1945 2985.3725 2992.0193 2999.9040 3005.7575 3019.8606 3037.6525 3047.3536 3056.2050 3063.4312 3066.2238 3073.4548 3448.8745 3576.5136 3.4561 1.8221 3.7455 2.8891 1.6508 2.5124 2.7895 1.8656 2.0201 3.3818 1.1152 1.5732 1.1294 1.6613 2.7319 2.5422 2.1174 2.8628 2.5419 2.9573 1.2845 1.0670 1.1007 1.1548 1.7609 1.5587 1.2721 1.1781 1.8256 1.8272 1.4816 1.5100 4.4301 1.7427 1.5446 2.9747 2.4389 2.1170 2.4728 1.9462 2.3457 1.7469 1.9922 1.4563 1.4253 1.3496 1.3264 1.2623 1.0284 1.2146 1.0911 1.1670 1.2050 1.3965 1.4135 1.4832 1.6139 1.6294 1.2240 1.4697 1.2166 1.0723 1.0735 1.0686 1.0825 1.0461 1.0594 1.0952 1.0582 1.0951 1.0500 1.0906 1.0942 1.0716 1.0624 1.0594 1.0619 1.0744 1.0630 1.0632 1.0394 1.0566 1.0365 1.0955 1.0972 1.1001 1.0868 1.1031 1.1035 1.1027 1.0993 1.0992 1.0991 1.0987 1.0447 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