Gaussian 09 GINC-KIMIK2026 CBGUSER 000200824 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.17619999999988 0 1 AuxInfo=1/0/N:11,14,9,13,8,12,10,15,6,7,5,4,2,3,1/E:(9,10)(13,14)/CRV:8.3,11.2,13.1,14.1/rA:33SO1O1NN2NNCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s4;s1s8;s9;s1s11;s4;s5s13;s5s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1256.inp" -scrdir="/scratch/" chk=000200824.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000200824 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 32 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 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 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 1 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 2 3 10 12 8 9 13 14 15 15 30 31 15 32 33 10 16 17 11 18 19 20 21 12 22 23 24 25 14 26 27 28 29 1.456 1.4574 1.7643 1.7652 1.4966 1.4966 1.4976 1.4714 1.3038 1.443 1.0208 1.0146 1.4249 1.0102 1.0084 1.5299 1.1138 1.1138 1.5407 1.1124 1.115 1.1096 1.1113 1.5248 1.1107 1.1139 1.1108 1.1097 1.5465 1.1112 1.1125 1.1134 1.1128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 10 8 8 9 14 15 15 30 15 15 32 4 4 4 10 10 16 4 4 4 11 11 18 1 1 1 8 8 20 9 9 9 12 12 22 1 1 1 11 11 24 4 4 4 14 14 26 5 5 5 13 13 28 5 5 6 1 1 1 1 1 1 4 4 4 5 6 6 6 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 3 10 12 10 12 12 9 13 13 15 30 31 31 32 33 33 10 16 17 16 17 17 11 18 19 18 19 19 8 20 21 20 21 21 12 22 23 22 23 23 11 24 25 24 25 25 14 26 27 26 27 27 13 28 29 28 29 29 6 7 7 118.6416 106.8505 106.8454 107.2256 107.9806 109.0377 113.2345 112.5263 111.2105 122.51 112.5901 113.7137 109.5436 117.7313 117.0308 113.3242 107.7398 111.2321 113.0257 108.8033 110.5896 105.4041 112.3015 112.8817 106.7288 109.1947 109.0649 106.414 111.9514 110.1485 111.0777 109.7158 109.7079 103.9413 113.7065 108.0306 110.4268 109.3113 110.4502 104.4701 111.0219 111.4385 109.9954 110.1293 110.1505 103.8855 107.8571 113.5632 110.3152 110.0641 108.9654 106.0106 106.3165 112.098 111.8458 110.365 109.5847 106.658 118.6708 127.4161 113.5985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 10 10 10 9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 15 15 15 14 14 30 30 31 31 32 32 33 33 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 9 9 9 22 22 22 23 23 23 4 4 4 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 8 20 21 8 20 21 8 20 21 11 24 25 11 24 25 11 24 25 10 16 17 10 16 17 11 18 19 11 18 19 14 26 27 14 26 27 13 28 29 6 7 5 7 5 7 5 6 5 6 1 20 21 1 20 21 1 20 21 12 22 23 12 22 23 12 22 23 1 24 25 1 24 25 1 24 25 5 28 29 5 28 29 5 28 29 -164.2655 73.3694 -41.2411 67.5455 -54.8195 -169.4301 -49.1261 -171.4911 73.8983 -174.579 62.2605 -52.4002 -45.9114 -169.0719 76.2674 70.2783 -52.8822 -167.5429 -108.3611 132.4726 14.1289 124.46 5.2937 -113.05 58.6374 -65.3365 178.1048 -173.4959 62.5302 -54.0286 -145.2328 92.5096 -26.3275 86.5187 -35.7388 -154.576 172.9689 52.2913 -67.4507 -170.5401 2.5747 9.6914 -164.3446 -115.6531 70.311 179.6732 -6.9178 39.2846 -147.3064 72.8832 -164.5053 -50.9132 -166.4137 -43.8023 69.7899 -51.0946 71.5169 -174.8909 34.4627 155.9805 -90.3387 160.4634 -78.0188 35.662 -83.6312 37.8866 151.5674 -90.2445 33.6657 147.667 148.9534 -87.1363 26.8649 34.5444 158.4546 -87.5442 179.4199 -58.7921 58.3767 -56.1919 65.5961 -177.2351 59.6574 -178.5546 -61.3858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 198 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 33 33 33 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= 8515 NPrTT= 41984 LenC2= 7541 LenP2D= 24329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.80D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00243 0.00348 0.00574 0.00735 0.00777 0.00860 0.01008 0.01193 0.01379 0.01459 0.02237 0.02497 0.02709 0.02866 0.03847 0.04138 0.04311 0.04457 0.04499 0.04695 0.04836 0.05228 0.05281 0.05403 0.05869 0.06029 0.06068 0.06202 0.07089 0.07831 0.08268 0.08403 0.08508 0.09025 0.09239 0.09299 0.09562 0.09648 0.10750 0.11180 0.11964 0.12596 0.12943 0.13645 0.13745 0.15797 0.15903 0.15960 0.16138 0.16664 0.17152 0.20126 0.20965 0.21975 0.22239 0.22566 0.23157 0.24992 0.25164 0.25715 0.27748 0.28061 0.28546 0.28687 0.30367 0.31551 0.32030 0.32137 0.32186 0.32216 0.32256 0.32273 0.32319 0.32342 0.32405 0.32505 0.32542 0.32590 0.32641 0.32707 0.32782 0.34502 0.36753 0.39061 0.41843 0.44174 0.45329 0.46016 0.47679 0.62634 0.67457 0.92944 RFO step: Lambda=-5.65287399D-07. 1 2 3 0.00129247 0.00000209 0.00000000 0.00000487 0.00000482 0.00000482 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 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 3.09158 3.10895 3.66171 3.71043 2.78672 2.78967 2.79749 2.78402 2.48198 2.65109 1.92510 1.92552 2.65324 1.92239 1.91912 2.90267 2.09638 2.09660 2.93329 2.11243 2.09019 2.08587 2.07942 2.88695 2.09269 2.09532 2.07890 2.08406 2.92218 2.10381 2.08793 2.11238 2.10762 2.11915 1.90088 1.88116 1.83237 1.84181 1.87606 2.03857 2.05092 2.00764 2.08234 2.00266 2.08714 2.05343 2.10764 2.08595 2.06443 1.95307 1.93385 1.95002 1.87275 1.90099 1.84860 1.97907 1.96289 1.86317 1.89419 1.89969 1.86006 1.91545 1.77436 1.82961 1.99193 1.97566 1.95788 1.98082 1.89686 1.94876 1.90399 1.88533 1.84268 1.91432 1.81590 1.74713 2.01237 1.99309 1.95215 1.97427 1.95685 1.91017 1.88658 1.87423 1.85627 1.88295 1.96410 1.96512 1.90986 1.87850 1.86128 2.08848 2.21223 1.98233 -2.79904 1.36931 -0.67204 1.18965 -0.92519 -2.96653 -0.76546 -2.88030 1.36154 -3.06825 1.05296 -0.96706 -0.78023 -2.94221 1.32096 1.16845 -0.99353 -3.01354 -1.93242 2.26144 0.20454 1.85682 -0.23251 -2.28941 1.02618 -1.13123 3.11795 -2.74715 1.37861 -0.65539 -2.30270 1.84161 -0.21379 1.47530 -0.66358 -2.71898 2.98896 0.88033 -1.22393 -2.99766 0.12459 0.04417 -3.08051 -2.54127 0.61723 -2.75091 0.37234 0.14742 -3.01251 1.21878 -3.08628 -0.81843 -2.93958 -0.96146 1.30640 -0.94590 1.03222 -2.98311 0.67115 2.79282 -1.46479 2.86570 -1.29582 0.72976 -1.39968 0.72199 2.74757 -1.57253 0.46969 2.76625 2.59297 -1.64800 0.64856 0.59815 2.64036 -1.34626 -3.12420 -0.98199 1.03414 -0.94668 1.19553 -3.07153 1.04957 -3.09140 -1.07528 0.00037 0.00019 0.00004 -0.00007 -0.00004 0.00002 0.00000 0.00005 0.00005 0.00001 0.00002 0.00005 -0.00016 -0.00002 0.00001 0.00003 0.00000 0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00002 -0.00006 0.00002 0.00002 -0.00002 0.00003 0.00004 0.00002 -0.00005 -0.00007 -0.00002 0.00003 -0.00002 0.00009 -0.00008 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 -0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00006 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00006 -0.00002 0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00053 0.00045 0.00047 0.00014 -0.00010 0.00004 0.00012 0.00026 0.00012 0.00026 0.00003 0.00008 -0.00051 -0.00027 -0.00025 -0.00004 0.00012 0.00009 -0.00012 0.00004 0.00007 -0.00003 0.00000 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-0.00241 0.00145 0.00069 -0.00001 -0.00013 0.00030 0.00009 -0.00003 0.00040 -0.00039 -0.00051 -0.00008 0.00052 0.00096 0.00047 0.00068 0.00111 0.00063 0.00049 0.00093 0.00045 -0.00006 -0.00028 -0.00013 -0.00009 -0.00032 -0.00016 0.00005 -0.00018 -0.00002 0.00062 0.00059 0.00080 0.00034 0.00031 0.00052 0.00013 0.00010 0.00031 0.00030 0.00016 0.00016 -0.00013 -0.00034 -0.00009 -0.00025 -0.00003 0.00004 -0.00017 0.00002 0.00007 -0.00010 0.00015 0.00020 0.00016 -0.00003 0.00002 -0.00009 0.00000 0.00001 0.00002 -0.00007 0.00006 -0.00001 0.00003 0.00002 -0.00003 0.00002 -0.00007 0.00004 0.00001 -0.00004 0.00022 -0.00025 0.00005 0.00000 -0.00018 0.00018 0.00043 0.00007 0.00015 -0.00039 -0.00040 0.00021 0.00002 0.00038 -0.00028 -0.00024 0.00006 0.00001 -0.00018 0.00030 -0.00010 -0.00008 -0.00015 0.00017 -0.00011 0.00008 -0.00008 0.00009 -0.00007 -0.00025 -0.00011 0.00007 0.00025 0.00003 -0.00014 0.00002 -0.00002 0.00015 0.00010 -0.00011 0.00014 -0.00011 -0.00014 -0.00011 0.00021 -0.00002 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-0.00033 -0.00129 -0.00086 0.00036 0.00080 -0.00236 -0.00284 0.00003 -0.00045 -0.00051 -0.00095 -0.00018 -0.00016 -0.00060 0.00017 -0.00063 -0.00107 -0.00029 0.00084 0.00140 0.00078 0.00118 0.00174 0.00112 0.00111 0.00167 0.00105 -0.00008 -0.00042 -0.00019 -0.00016 -0.00049 -0.00027 -0.00002 -0.00036 -0.00013 0.00077 0.00047 0.00097 0.00003 -0.00026 0.00023 0.00009 -0.00020 0.00029 3.09242 3.10956 3.66234 3.71044 2.78627 2.78962 2.79736 2.78425 2.48214 2.65118 1.92514 1.92566 2.65263 1.92227 1.91907 2.90279 2.09646 2.09671 2.93309 2.11247 2.09027 2.08585 2.07935 2.88694 2.09275 2.09541 2.07890 2.08400 2.92220 2.10368 2.08802 2.11231 2.10759 2.11948 1.90024 1.88114 1.83247 1.84172 1.87643 2.03929 2.05118 2.00753 2.08196 2.00226 2.08718 2.05296 2.10852 2.08547 2.06452 1.95339 1.93386 1.95013 1.87295 1.90064 1.84826 1.97914 1.96312 1.86292 1.89416 1.89968 1.86002 1.91523 1.77418 1.82918 1.99182 1.97624 1.95811 1.98088 1.89657 1.94877 1.90456 1.88533 1.84231 1.91400 1.81577 1.74734 2.01246 1.99319 1.95217 1.97429 1.95637 1.91053 1.88641 1.87453 1.85626 1.88251 1.96403 1.96502 1.90996 1.87877 1.86153 2.08810 2.21213 1.98280 -2.79883 1.36985 -0.67152 1.18981 -0.92469 -2.96606 -0.76540 -2.87990 1.36191 -3.06888 1.05247 -0.96760 -0.78054 -2.94237 1.32075 1.16838 -0.99345 -3.01352 -1.93184 2.26154 0.20498 1.85612 -0.23369 -2.29025 1.02556 -1.13206 3.11720 -2.74641 1.37916 -0.65477 -2.30080 1.84410 -0.21123 1.47565 -0.66264 -2.71797 2.98645 0.87803 -1.22644 -2.99750 0.12426 0.04288 -3.08137 -2.54091 0.61803 -2.75327 0.36951 0.14745 -3.01296 1.21826 -3.08724 -0.81860 -2.93974 -0.96206 1.30657 -0.94653 1.03115 -2.98340 0.67199 2.79422 -1.46401 2.86687 -1.29408 0.73088 -1.39857 0.72366 2.74862 -1.57261 0.46927 2.76606 2.59281 -1.64850 0.64830 0.59813 2.64001 -1.34639 -3.12343 -0.98152 1.03511 -0.94665 1.19527 -3.07129 1.04966 -3.09161 -1.07498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000366 0.000041 0.006079 0.001294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.743290e-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 1 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 2 3 10 12 8 9 13 14 15 15 30 31 15 32 33 10 16 17 11 18 19 20 21 12 22 23 24 25 14 26 27 28 29 1.636 1.6452 1.9377 1.9635 1.4747 1.4762 1.4804 1.4732 1.3134 1.4029 1.0187 1.0189 1.404 1.0173 1.0156 1.536 1.1094 1.1095 1.5522 1.1179 1.1061 1.1038 1.1004 1.5277 1.1074 1.1088 1.1001 1.1028 1.5464 1.1133 1.1049 1.1178 1.1153 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 10 8 8 9 14 15 15 30 15 15 32 4 4 4 10 10 16 4 4 4 11 11 18 1 1 1 8 8 20 9 9 9 12 12 22 1 1 1 11 11 24 4 4 4 14 14 26 5 5 5 13 13 28 5 5 6 1 1 1 1 1 1 4 4 4 5 6 6 6 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 3 10 12 10 12 12 9 13 13 15 30 31 31 32 33 33 10 16 17 16 17 17 11 18 19 18 19 19 8 20 21 20 21 21 12 22 23 22 23 23 11 24 25 24 25 25 14 26 27 26 27 27 13 28 29 28 29 29 6 7 7 121.4186 108.9125 107.7823 104.9869 105.5278 107.4903 116.8015 117.5093 115.0295 119.3092 114.7439 119.5842 117.6531 120.7587 119.516 118.2829 111.9029 110.8012 111.7278 107.3004 108.9185 105.9167 113.3924 112.4651 106.7515 108.5291 108.8443 106.5738 109.7471 101.6634 104.829 114.1294 113.197 112.1781 113.4927 108.6823 111.6555 109.0906 108.0214 105.5777 109.6826 104.0436 100.1032 115.3004 114.1954 111.8501 113.1173 112.1192 109.4447 108.0932 107.3853 106.3562 107.8848 112.5344 112.5929 109.4272 107.6302 106.6433 119.6614 126.7512 113.5793 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 2 2 2 3 3 3 12 12 12 2 2 2 3 3 3 10 10 10 9 9 9 13 13 13 8 8 8 13 13 13 8 8 8 9 9 9 15 15 15 14 14 30 30 31 31 32 32 33 33 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 9 9 9 22 22 22 23 23 23 4 4 4 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 8 20 21 8 20 21 8 20 21 11 24 25 11 24 25 11 24 25 10 16 17 10 16 17 11 18 19 11 18 19 14 26 27 14 26 27 13 28 29 6 7 5 7 5 7 5 6 5 6 1 20 21 1 20 21 1 20 21 12 22 23 12 22 23 12 22 23 1 24 25 1 24 25 1 24 25 5 28 29 5 28 29 5 28 -160.373 78.4556 -38.505 68.1622 -53.0092 -169.9698 -43.8574 -165.0288 78.0106 -175.7978 60.3299 -55.4082 -44.7041 -168.5763 75.6855 66.9473 -56.925 -172.6632 -110.7194 129.5711 11.7192 106.3877 -13.3217 -131.1736 58.796 -64.8149 178.6455 -157.4003 78.9888 -37.5508 -131.935 105.5164 -12.2493 84.5283 -38.0203 -155.786 171.2548 50.4389 -70.1261 -171.7534 7.1386 2.5309 -176.5004 -145.6042 35.3646 -157.6158 21.3336 8.4465 -172.6041 69.8307 -176.8311 -46.8925 -168.4256 -55.0874 74.8512 -54.1963 59.1419 -170.9194 38.4538 160.0168 -83.9262 164.1923 -74.2447 41.8123 -80.1959 41.367 157.4241 -90.0994 26.911 158.4944 148.5661 -94.4235 37.1599 34.2713 151.2817 -77.1348 -179.0034 -56.2639 59.2517 -54.2406 68.4989 -175.9855 60.1361 -177.1243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.17619999999988 AuxInfo=1/0/N:11,14,9,13,8,12,10,15,6,7,5,4,2,3,1/E:(9,10)(13,14)/CRV:8.3,11.2,13.1,14.1/rA:33SO1O1NN2NNCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s4;s1s8;s9;s1s11;s4;s5s13;s5s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456002 0.000000 1.457400 2.505635 0.000000 3.214779 4.309799 3.958074 0.000000 6.691796 7.407144 7.649611 3.728703 0.000000 9.022663 9.656478 10.007259 6.078960 2.363781 0.000000 7.849182 8.270617 9.005987 5.360958 2.447070 2.399756 0.000000 2.733348 3.920412 3.178491 1.496608 4.829247 7.171227 6.661038 0.000000 3.526954 4.756228 3.975084 1.496602 4.434881 6.635172 5.804712 2.499372 0.000000 1.764253 2.592637 2.599896 2.444536 5.639848 7.970828 7.145423 1.529908 3.434488 0.000000 2.715184 3.923330 2.971727 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AuxInfo=1/0/N:11,14,9,13,8,12,10,15,6,7,5,4,2,3,1/E:(9,10)(13,14)/CRV:8.3,11.2,13.1,14.1/rA:33SO1O1NN2NNCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s4;s1s8;s9;s1s11;s4;s5s13;s5s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635995 0.000000 1.645184 2.861680 0.000000 3.315032 4.566330 4.104398 0.000000 6.550109 7.207211 7.729000 3.780614 0.000000 8.787002 9.280590 10.034368 6.108942 2.348792 0.000000 7.407433 7.664510 8.809345 5.339125 2.429631 2.348458 0.000000 2.850487 4.197867 3.348577 1.474669 4.858878 7.203439 6.546053 0.000000 3.652023 5.030210 4.127334 1.476229 4.529763 6.704852 5.823069 2.513381 0.000000 1.937694 2.913096 2.847813 2.494790 5.483257 7.769133 6.806806 1.536028 3.529582 0.000000 2.865259 4.222804 3.139730 2.531444 5.802693 7.955830 6.732611 3.069620 1.552233 3.573321 0.000000 1.963474 2.914405 2.879478 2.893681 5.859345 7.973762 6.428616 3.312937 2.575638 3.145917 1.527706 0.000000 4.637867 5.683903 5.544534 1.480367 2.441498 4.764701 4.392465 2.526422 2.493977 3.503084 3.840478 4.161833 0.000000 5.139145 5.843609 6.341904 2.525909 1.473242 3.699030 2.883002 3.726232 3.286980 4.271763 4.421152 4.388861 1.546353 0.000000 7.437667 7.912845 8.723860 4.903849 1.313406 1.402895 1.404032 6.048994 5.518140 6.531866 6.678734 6.603710 3.677319 2.406220 0.000000 3.819179 5.033981 4.245002 2.137111 4.776580 7.053636 6.730581 1.109355 3.312870 2.145583 4.110373 4.402305 2.581506 3.918692 6.037156 0.000000 2.948348 4.492494 2.869708 2.148709 5.764409 8.102264 7.460966 1.109474 2.578126 2.166884 2.857893 3.426186 3.341942 4.622759 6.965512 1.771065 0.000000 4.397307 5.901476 4.520054 2.165641 5.049771 7.163600 6.578439 2.870305 1.117852 4.150558 2.182165 3.503812 2.955744 4.008309 6.107041 3.465595 2.615955 0.000000 4.403880 5.592203 5.065057 2.084202 4.048691 6.035006 5.076833 3.419517 1.106079 4.338260 2.177600 2.983637 2.555630 2.890170 4.866448 4.122404 3.649242 1.782804 0.000000 2.416152 3.183751 2.883696 3.475245 6.396822 8.658313 7.797401 2.227991 4.467159 1.103794 4.415321 4.019283 4.418512 5.276823 7.471908 2.506896 2.557346 4.939832 5.356284 0.000000 2.461079 2.917259 3.739152 2.711429 4.941450 7.122391 6.071715 2.213989 3.922083 1.100381 4.101572 3.421083 3.372281 3.792971 5.878104 2.621445 3.105806 4.698966 4.508496 1.829259 0.000000 3.784617 4.990823 3.938483 3.438482 6.313987 8.312769 7.022033 4.138262 2.176466 4.669201 1.107406 2.160296 4.576178 4.991211 7.069049 5.142575 3.871412 2.595692 2.382158 5.507856 5.143994 0.000000 2.778339 4.291518 2.456275 3.015303 6.607559 8.834750 7.727760 3.051352 2.215653 3.547422 1.108795 2.147419 4.427757 5.252643 7.581516 4.060226 2.469265 2.433933 3.086452 4.159764 4.322600 1.765009 0.000000 2.472604 3.061552 3.755189 2.726994 5.051983 7.075396 5.411521 3.434346 2.708762 3.211462 2.231728 1.100107 3.705077 3.593824 5.684073 4.420519 3.864533 3.794198 2.819555 4.213798 3.130793 2.795483 3.069213 0.000000 2.414787 2.956780 3.096245 3.993196 6.814389 8.834330 7.124611 4.341810 3.529202 4.009782 2.220624 1.102837 5.242016 5.351555 7.453534 5.440901 4.341038 4.374171 3.832745 4.754722 4.274290 2.431795 2.654516 1.824710 0.000000 5.474153 6.648637 6.183992 2.161485 2.616940 4.710580 4.713438 3.186866 2.655279 4.411484 4.182107 4.823759 1.113289 2.167928 3.829584 3.132848 3.753885 2.741488 2.571081 5.269960 4.422524 4.755459 4.733713 4.473153 5.878264 0.000000 4.919522 5.879799 5.814495 2.121617 2.651260 4.883991 4.797658 2.555445 3.395750 3.408077 4.647637 4.852852 1.104885 2.152438 3.933646 2.175336 3.483918 3.751883 3.627358 4.142528 3.196090 5.496115 5.079844 4.409750 5.945998 1.775660 0.000000 5.190114 5.906781 6.361016 2.759998 2.163843 4.016708 2.815488 4.158492 3.011801 4.719586 4.017195 4.035295 2.188742 1.117822 2.710405 4.575413 4.900316 3.800527 2.299950 5.794772 4.340478 4.368952 4.987559 3.226879 4.889687 2.557076 3.081905 0.000000 4.675201 5.115456 6.058569 2.753489 2.162601 4.178452 2.986533 3.704668 3.721026 3.831932 4.567113 4.166900 2.163286 1.115302 2.836451 3.957325 4.706054 4.598929 3.489373 4.812784 3.124576 5.237565 5.371124 3.256290 5.075415 3.076722 2.465525 1.790970 0.000000 9.031511 9.648318 10.179411 6.155128 2.489077 1.018718 3.256535 7.161392 6.789861 7.860112 8.152378 8.309482 4.720563 3.949372 2.049947 6.878307 8.022726 7.111614 6.202576 8.691989 7.291244 8.553223 8.953459 7.488116 9.237308 4.513477 4.717145 4.399715 4.547777 0.000000 9.456901 9.811322 10.780856 6.957287 3.207716 1.018940 2.582696 8.022520 7.591381 8.463766 8.775043 8.673515 5.648932 4.484070 2.101860 7.875053 8.963261 8.110176 6.908730 9.335456 7.730647 9.127088 9.679237 7.717498 9.487943 5.682509 5.714979 4.784320 4.789110 1.743429 0.000000 8.293392 8.499562 9.696806 6.269958 3.304221 2.549712 1.017283 7.521047 6.632058 7.787947 7.501280 7.204149 5.335510 3.843646 2.113552 7.725457 8.407486 7.363085 5.797514 8.789622 7.053308 7.683456 8.532967 6.185540 7.822625 5.560440 5.776403 3.631379 3.985113 3.546571 2.506189 0.000000 6.588861 6.756221 8.038795 4.856908 2.699246 3.281282 1.015555 6.043499 5.327668 6.156586 6.062203 5.601366 4.150414 2.608070 2.099433 6.359105 6.950714 6.199794 4.629835 7.165807 5.406058 6.367086 7.069582 4.548174 6.240231 4.649455 4.630072 2.417468 2.456173 4.113943 3.557897 1.745063 0.000000 1.0539088 0.2063657 0.1992071 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= 185 185 185 185 185 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8515 NPrTT= 41984 LenC2= 7569 LenP2D= 24262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.96D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1081.38048624688 -1081.38676276101 -0.006276514122 -1081.82581572440 -0.439052963394 -1081.85098184993 -0.025166125528 -1081.94344868910 -0.092466839177 -1081.95055287724 -0.007104188138 -1081.95338252683 -0.002829649588 -1081.95347223649 -0.000089709662 -1081.95347596549 -0.000003728996 -1081.95343833480 0.000037630690 -1081.95343771748 0.000000617320 -1081.95343867841 -0.000000960934 -1081.95343873869 -0.000000060274 -1081.95343876468 -0.000000025992 -1081.95343876527 -0.000000000588 -1081.95343876524 0.000000000025 -1081.95343876526 -0.000000000011 -1081.95343877 17 1.079091103157e+03 -4.947465183997e+03 1.583726426949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.94294269e+00 -1.20710219e-01 -5.86926774e-02 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 16 8 8 7 7 7 7 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 -0.102619108 -0.004733021 -0.006284254 0.055793195 -0.022891400 0.175427491 0.122892627 0.032069661 -0.132014406 -0.002586227 0.011037114 -0.020818044 -0.002209667 0.001225625 -0.000725774 0.012716430 -0.003360474 0.005193213 -0.001320460 0.019468465 -0.003409073 -0.002753709 0.000710030 -0.001394219 -0.007736854 -0.003404765 0.007033008 -0.045780316 0.056514518 0.001756452 0.001290889 -0.006606333 -0.017128998 -0.042307742 -0.057938587 -0.016063894 0.002227214 -0.007330531 0.013935122 -0.008667553 0.004309809 -0.004088506 -0.010333059 -0.005525028 -0.007303693 0.001261132 -0.006016730 0.001483628 -0.000301408 -0.000843438 0.001727268 -0.000303435 0.002410583 -0.001962999 0.003183867 0.004203620 -0.000223471 0.011103329 -0.008827257 -0.002010937 0.003930884 -0.008682725 -0.005204883 -0.000246214 0.002461741 0.001328971 -0.000897285 -0.001512440 0.005399084 0.004902658 0.009332960 -0.000257723 0.009177443 0.011560216 0.001399007 -0.000250462 -0.002305061 -0.000988881 0.000451622 -0.006156669 0.001122638 -0.000444818 -0.000240505 0.000153478 0.002702162 0.001502873 -0.001426457 0.005472638 -0.000547719 -0.005259235 -0.010498277 -0.002512272 0.009847010 -0.010997813 -0.004497020 -0.003193825 0.013148319 -0.002875241 0.003952904 0.175427491 0.030632799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1082.04120448253 -1082.04142128009 -0.000216797553 -1082.04140866003 0.000012620060 -1082.04142392201 -0.000015261982 -1082.04135738766 0.000066534352 -1082.04134881250 0.000008575157 -1082.04135803620 -0.000009223696 -1082.04135811592 -0.000000079724 -1082.04135831164 -0.000000195719 -1082.04135831433 -0.000000002688 -1082.04135831447 -0.000000000144 -1082.04135831452 -0.000000000050 -1082.04135831451 0.000000000013 -1082.04135831 13 1.077733950748e+03 -4.896899699296e+03 1.559686590432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V -88.263857 -18.741542 -18.740070 -14.018160 -14.007172 -14.000374 -13.960012 -10.000052 -9.947885 -9.944596 -9.943214 -9.936255 -9.921769 -9.921027 -9.917345 -7.856760 -5.876782 -5.874542 -5.873664 -0.941795 -0.894233 -0.853382 -0.850311 -0.799409 -0.790367 -0.736669 -0.726487 -0.675062 -0.634200 -0.619535 -0.576921 -0.542749 -0.538199 -0.519555 -0.495783 -0.487335 -0.457329 -0.452730 -0.440870 -0.432552 -0.427705 -0.411590 -0.409780 -0.402427 -0.384735 -0.380925 -0.375234 -0.355460 -0.349217 -0.343301 -0.337955 -0.331873 -0.318559 -0.312445 -0.298959 -0.227949 -0.227428 -0.218926 -0.215481 -0.210901 -0.197942 -0.184404 -0.172710 -0.060963 -0.015742 -0.002435 0.009364 0.023415 0.038533 0.063779 0.073486 0.081133 0.088363 0.090772 0.097375 0.100900 0.107195 0.110693 0.121643 0.125588 0.134358 0.141122 0.153482 0.154991 0.165221 0.167750 0.180924 0.185773 0.190906 0.202626 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22.047057 22.049597 22.047337 15.961314 15.958527 15.955470 15.954363 15.958989 15.958118 15.958336 15.957106 18.404513 17.466889 17.472967 17.474531 2.572452 1.857920 2.251684 2.315501 1.979845 1.935983 1.514029 1.647885 1.686851 1.518386 2.036915 1.638892 1.598564 1.852747 1.387289 1.405334 1.379638 1.220969 1.218515 1.227673 1.512521 1.364271 1.097539 1.549267 1.221197 1.769671 1.709505 1.401066 1.480450 1.600926 1.440795 1.337773 1.439215 1.371954 1.305112 1.238259 2.155233 1.695117 2.251429 2.313010 2.099798 1.812197 1.693142 1.750219 2.927078 2.578734 2.527429 1.898558 2.580424 1.309456 1.366362 1.268585 1.234958 1.078964 1.491130 1.323759 1.338220 1.238868 1.284847 1.259904 1.292071 1.407882 1.394754 1.335836 1.359539 1.319167 1.650383 1.469645 1.467815 1.299448 1.412378 1.465885 1.567557 1.503482 1.455055 1.526104 1.462794 1.210580 1.162306 1.396548 1.505037 1.442365 1.524664 1.492307 1.493998 1.631884 2.032509 1.623440 2.181958 2.207681 2.107664 2.027907 2.163429 2.225109 2.191473 2.553050 2.681337 1.898313 2.024070 2.381185 1.999962 2.381977 2.525940 2.370273 2.179380 2.643671 2.067617 2.551576 2.284766 2.354001 2.524926 2.398521 2.414191 2.275785 2.283899 2.623937 2.638007 2.637672 2.655506 2.604271 2.611076 2.586052 2.707324 2.789343 3.070182 2.841426 2.829750 2.987285 3.134337 2.980786 3.071995 2.874919 2.981354 2.961344 2.953807 2.989026 2.688094 2.450398 2.687761 2.630730 2.572110 2.660879 2.713874 2.798500 2.770453 2.769378 3.064018 3.162329 3.116508 3.387743 3.603050 4.274614 3.526587 4.305401 3.436670 4.233425 13.877667 13.859209 13.845965 29.701255 57.399244 57.409058 57.410024 57.411332 57.393817 57.389027 57.379230 57.382176 80.072332 80.073940 80.071691 80.070803 105.857177 105.855235 495.297746 1.077733950748D+03 PT2519.300S Sat Nov 4 17:40:04 2017 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 S O O N N N N 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 1.172740 -0.615255 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0.16522 0.16775 0.18092 0.18577 0.19091 0.20263 0.21002 0.22093 0.22295 0.22764 0.23990 0.25110 0.25786 0.27060 0.27362 0.27928 0.29438 0.30084 0.30348 0.32669 0.33220 0.34955 0.35845 0.36089 0.37767 0.38906 0.39764 0.40961 0.41626 0.42311 0.42830 0.44461 0.45020 0.45508 0.46753 0.48051 0.48607 0.50046 0.50584 0.52577 0.54848 0.56016 0.59255 0.61389 0.64254 0.65358 0.66042 0.70076 0.70584 0.72725 0.73589 0.75493 0.76223 0.77051 0.78316 0.79437 0.82237 0.83562 0.87330 0.89025 0.89957 0.91465 0.91892 0.93163 0.94212 0.95561 0.97183 0.98266 1.00627 1.01434 1.03755 1.05916 1.07820 1.09445 1.09820 1.12079 1.12932 1.13712 1.15108 1.16433 1.20255 1.26250 1.28636 1.31379 1.33911 1.38002 1.42713 1.43967 1.48328 1.49130 1.55981 5.11396 5.13546 5.16170 7.34294 22.38444 22.47080 22.50528 22.54574 22.58328 22.61797 22.63553 22.65992 31.41806 31.48375 31.52290 31.55911 41.43674 41.45543 191.57274 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 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52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22736 0.97766 1.00593 1.13847 0.59028 1.79707 1.79817 1.79618 0.20946 0.21000 0.20816 0.69659 0.70539 0.70042 0.43484 0.53617 0.27891 1.13287 0.85893 0.97621 1.02492 1.21674 1.23617 0.80562 0.51096 0.52251 0.29035 1.13286 0.85897 0.97349 1.02572 0.98848 1.23939 1.03284 0.38827 0.52787 0.41816 1.15922 0.83117 0.81195 0.71843 0.90389 0.95796 1.19415 0.05330 0.10876 0.38255 1.15965 0.83053 0.87013 0.71737 0.88636 1.05560 1.00902 -0.05732 0.31332 0.31375 1.15913 0.83132 0.82377 0.73772 0.95809 1.13041 1.04966 0.19533 0.44857 0.29996 1.15907 0.83143 0.81858 0.71889 0.99608 1.03163 1.12418 0.23898 0.30582 0.43280 1.17431 0.81428 0.73175 0.62739 0.88046 0.87585 0.88412 0.13654 0.14626 0.10041 1.17435 0.81423 0.73266 0.62322 0.90593 0.83421 0.88269 0.12893 0.10674 0.17249 1.17445 0.81396 0.73336 0.74617 0.89470 0.79847 0.91899 0.17150 0.16773 0.13539 1.17426 0.81423 0.72255 0.62731 0.91032 0.91948 0.84332 0.12996 0.21723 0.05253 1.17443 0.81402 0.73073 0.75665 0.91255 0.79695 0.89695 0.19327 0.18143 0.11270 1.17437 0.81413 0.73610 0.63213 0.78105 0.91453 0.92410 0.05126 0.17221 0.18065 1.17435 0.81421 0.73381 0.63622 0.81696 0.90191 0.90869 0.04320 0.20450 0.19955 1.17447 0.81459 0.78472 0.18776 0.87607 0.82007 0.82171 -0.01957 0.15296 0.17627 0.51070 0.25449 0.50906 0.23764 0.51307 0.27401 0.51762 0.26340 0.50362 0.21809 0.50469 0.22872 0.50917 0.25731 0.50411 0.22551 0.50460 0.22679 0.50583 0.20888 0.51243 0.27170 0.51494 0.26848 0.51277 0.29589 0.51227 0.28770 0.48992 0.18888 0.49555 0.21014 0.49288 0.19529 0.49418 0.16955 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 S O O N N N N 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 0.947902 -0.575287 -0.586064 -0.121380 -0.098429 -0.633954 -0.657458 -0.371379 -0.375465 -0.554730 -0.411215 -0.569687 -0.380537 -0.433392 0.210937 0.234814 0.253298 0.212927 0.218982 0.278284 0.266590 0.233522 0.270383 0.268612 0.285290 0.215869 0.216586 0.191341 0.200027 0.321198 0.294315 0.311833 0.336269 0.00000 -3.15994083e+00 -5.62433446e-01 -6.21272695e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0318 -1.4296 -1.5791 8.3094 -112.9790 -87.8475 -105.7885 5.7814 -20.9646 -1.0717 -10.7740 14.3575 -3.5835 5.7814 -20.9646 -1.0717 -388.7236 9.3823 -71.9274 -8.4474 -4.1094 2.9151 -60.2368 3.4024 -5.7559 25.0320 -5263.1858 -619.8382 -920.7379 -11.4706 -440.1902 49.0579 9.4330 -148.2285 26.5893 -931.3658 -1153.8845 -233.0509 -56.3988 -29.0381 45.0427 0 -1082.0413583 8.067E-9 7.473E-5 -8.0102268,10.6744651,-2.6642383,4.2982923,-15.5866656,-0.7967798 C01 [X(C8H18N4O2S1)] -3.1599408 -0.5624334 -0.6212727 @ -0.000188736 -0.000097820 -0.000297510 0.000012762 -0.000023803 0.000371714 0.000138597 0.000013114 -0.000128470 0.000076545 0.000030718 -0.000023445 -0.000018291 0.000125336 -0.000066320 0.000043364 -0.000026105 -0.000067647 -0.000103110 0.000115030 -0.000136493 -0.000093194 -0.000034985 0.000037515 0.000018969 -0.000036226 -0.000023513 -0.000060115 0.000069453 0.000078904 -0.000054482 0.000021369 0.000047753 0.000082808 0.000034623 0.000058309 -0.000056353 0.000039223 0.000001729 0.000107456 -0.000120645 0.000050591 0.000026902 -0.000178320 0.000175185 0.000009026 -0.000000335 -0.000029646 0.000033961 0.000022880 -0.000003570 -0.000000504 -0.000007632 -0.000008426 -0.000027341 0.000001490 0.000013897 0.000014681 -0.000014930 -0.000003746 0.000040007 -0.000018993 0.000011171 0.000007400 0.000013458 -0.000059017 0.000018152 -0.000008920 -0.000015138 -0.000003187 0.000003205 -0.000005236 -0.000026906 0.000003124 0.000000574 0.000038944 -0.000017573 0.000023142 -0.000012038 0.000025116 -0.000004978 -0.000017576 0.000013448 -0.000003989 -0.000019675 0.000018109 -0.000015466 0.000006105 0.000030632 -0.000000188 -0.000050830 0.000015555 0.000019937 0.000036601 -0.000012607 0.000038602 0.000020058 0.000003010 -0.000036223 216.17619999999988 AuxInfo=1/0/N:11,14,9,13,8,12,10,15,6,7,5,4,2,3,1/E:(9,10)(13,14)/CRV:8.3,11.2,13.1,14.1/rA:33SO1O1NN2NNCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s4;s1s8;s9;s1s11;s4;s5s13;s5s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000200824 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C8H18N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.17619999999988 0 1 AuxInfo=1/0/N:11,14,9,13,8,12,10,15,6,7,5,4,2,3,1/E:(9,10)(13,14)/CRV:8.3,11.2,13.1,14.1/rA:33SO1O1NN2NNCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s4;s1s8;s9;s1s11;s4;s5s13;s5s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23535.inp" -scrdir="/scratch/" chk=000200824-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 000200824 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 32 16 16 14 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 2 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 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| 0.000378 0.000099 0.093560 0.029962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.626620e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1177.4377515243 194 444 194 63 63 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 33 33 33 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 0 216.17619999999988 AuxInfo=1/0/N:11,14,9,13,8,12,10,15,6,7,5,4,2,3,1/E:(9,10)(13,14)/CRV:8.3,11.2,13.1,14.1/rA:33SO1O1NN2NNCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s4;s1s8;s9;s1s11;s4;s5s13;s5s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635995 0.000000 1.645184 2.861680 0.000000 3.315033 4.566329 4.104399 0.000000 6.550109 7.207211 7.729000 3.780613 0.000000 8.787003 9.280590 10.034368 6.108942 2.348793 0.000000 7.407434 7.664510 8.809345 5.339125 2.429631 2.348459 0.000000 2.850488 4.197867 3.348577 1.474670 4.858878 7.203439 6.546054 0.000000 3.652024 5.030210 4.127334 1.476230 4.529762 6.704852 5.823070 2.513381 0.000000 1.937694 2.913096 2.847813 2.494790 5.483256 7.769133 6.806806 1.536028 3.529582 0.000000 2.865259 4.222804 3.139730 2.531444 5.802692 7.955830 6.732611 3.069621 1.552233 3.573321 0.000000 1.963475 2.914404 2.879478 2.893681 5.859345 7.973762 6.428616 3.312936 2.575638 3.145916 1.527706 0.000000 4.637868 5.683903 5.544534 1.480367 2.441497 4.764701 4.392466 2.526422 2.493977 3.503084 3.840479 4.161833 0.000000 5.139146 5.843608 6.341904 2.525908 1.473241 3.699030 2.883003 3.726232 3.286980 4.271763 4.421151 4.388860 1.546353 0.000000 7.437668 7.912845 8.723860 4.903849 1.313407 1.402895 1.404032 6.048995 5.518141 6.531866 6.678734 6.603710 3.677320 2.406220 0.000000 3.819179 5.033981 4.245002 2.137110 4.776579 7.053636 6.730580 1.109355 3.312870 2.145583 4.110373 4.402305 2.581506 3.918692 6.037156 0.000000 2.948348 4.492495 2.869708 2.148710 5.764408 8.102265 7.460967 1.109474 2.578126 2.166884 2.857893 3.426187 3.341942 4.622760 6.965512 1.771065 0.000000 4.397307 5.901475 4.520054 2.165641 5.049770 7.163600 6.578439 2.870304 1.117851 4.150558 2.182164 3.503811 2.955744 4.008309 6.107041 3.465595 2.615955 0.000000 4.403880 5.592203 5.065057 2.084202 4.048691 6.035006 5.076833 3.419517 1.106080 4.338260 2.177600 2.983637 2.555630 2.890169 4.866448 4.122404 3.649242 1.782804 0.000000 2.416152 3.183751 2.883695 3.475245 6.396821 8.658314 7.797402 2.227991 4.467159 1.103795 4.415321 4.019283 4.418512 5.276824 7.471909 2.506896 2.557346 4.939831 5.356284 0.000000 2.461079 2.917259 3.739152 2.711428 4.941449 7.122391 6.071715 2.213989 3.922084 1.100381 4.101572 3.421083 3.372281 3.792971 5.878104 2.621445 3.105806 4.698965 4.508496 1.829259 0.000000 3.784617 4.990822 3.938484 3.438482 6.313986 8.312769 7.022033 4.138262 2.176465 4.669200 1.107405 2.160296 4.576177 4.991210 7.069048 5.142574 3.871412 2.595691 2.382158 5.507856 5.143994 0.000000 2.778340 4.291518 2.456276 3.015304 6.607558 8.834749 7.727759 3.051352 2.215652 3.547422 1.108795 2.147419 4.427756 5.252643 7.581516 4.060226 2.469265 2.433932 3.086451 4.159764 4.322600 1.765009 0.000000 2.472604 3.061551 3.755189 2.726995 5.051983 7.075396 5.411521 3.434346 2.708763 3.211462 2.231728 1.100106 3.705078 3.593824 5.684073 4.420519 3.864534 3.794198 2.819556 4.213797 3.130793 2.795484 3.069213 0.000000 2.414787 2.956779 3.096245 3.993196 6.814388 8.834330 7.124611 4.341810 3.529202 4.009781 2.220624 1.102837 5.242016 5.351555 7.453534 5.440900 4.341038 4.374171 3.832744 4.754721 4.274290 2.431795 2.654516 1.824710 0.000000 5.474154 6.648637 6.183993 2.161485 2.616939 4.710580 4.713438 3.186867 2.655279 4.411484 4.182107 4.823759 1.113288 2.167927 3.829584 3.132848 3.753886 2.741488 2.571081 5.269960 4.422524 4.755458 4.733713 4.473153 5.878264 0.000000 4.919523 5.879799 5.814495 2.121616 2.651259 4.883991 4.797658 2.555445 3.395750 3.408077 4.647637 4.852851 1.104885 2.152438 3.933647 2.175335 3.483919 3.751882 3.627358 4.142528 3.196090 5.496114 5.079844 4.409750 5.945997 1.775660 0.000000 5.190114 5.906781 6.361016 2.759997 2.163842 4.016708 2.815489 4.158493 3.011801 4.719585 4.017195 4.035295 2.188743 1.117822 2.710405 4.575413 4.900316 3.800527 2.299950 5.794773 4.340478 4.368951 4.987559 3.226879 4.889688 2.557075 3.081905 0.000000 4.675202 5.115455 6.058569 2.753489 2.162601 4.178452 2.986532 3.704668 3.721027 3.831932 4.567113 4.166900 2.163287 1.115303 2.836451 3.957325 4.706055 4.598929 3.489373 4.812785 3.124576 5.237565 5.371124 3.256290 5.075415 3.076722 2.465525 1.790970 0.000000 9.031511 9.648318 10.179411 6.155128 2.489077 1.018718 3.256535 7.161393 6.789861 7.860112 8.152378 8.309482 4.720563 3.949372 2.049947 6.878307 8.022727 7.111615 6.202576 8.691989 7.291243 8.553223 8.953458 7.488117 9.237308 4.513477 4.717145 4.399715 4.547777 0.000000 9.456901 9.811322 10.780857 6.957286 3.207717 1.018941 2.582697 8.022520 7.591381 8.463766 8.775043 8.673515 5.648933 4.484070 2.101859 7.875053 8.963261 8.110176 6.908730 9.335456 7.730647 9.127088 9.679237 7.717498 9.487943 5.682509 5.714979 4.784320 4.789110 1.743429 0.000000 8.293392 8.499562 9.696806 6.269958 3.304221 2.549713 1.017283 7.521048 6.632058 7.787947 7.501281 7.204148 5.335510 3.843646 2.113552 7.725456 8.407487 7.363085 5.797514 8.789623 7.053308 7.683456 8.532967 6.185540 7.822626 5.560440 5.776403 3.631379 3.985113 3.546572 2.506189 0.000000 6.588862 6.756221 8.038796 4.856908 2.699246 3.281282 1.015555 6.043500 5.327669 6.156586 6.062204 5.601366 4.150415 2.608071 2.099433 6.359105 6.950715 6.199794 4.629836 7.165808 5.406059 6.367086 7.069583 4.548175 6.240232 4.649455 4.630072 2.417469 2.456173 4.113942 3.557897 1.745062 0.000000 C8H18N4O2S 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 0 216.17619999999988 AuxInfo=1/0/N:11,14,9,13,8,12,10,15,6,7,5,4,2,3,1/E:(9,10)(13,14)/CRV:8.3,11.2,13.1,14.1/rA:33SO1O1NN2NNCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s4;s4;s1s8;s9;s1s11;s4;s5s13;s5s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0539086 0.2063657 0.1992071 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= 8515 NPrTT= 41984 LenC2= 7569 LenP2D= 24262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.96D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1081.42498549669 -1081.57925387698 -0.154268380289 -1081.58028995563 -0.001036078651 -1080.61594582355 0.964344132077 -1081.93486188309 -1.318916059543 -1080.94794084988 0.986921033214 -1081.90633883940 -0.958397989517 -1082.02991187014 -0.123573030740 -1082.04028859369 -0.010376723556 -1082.04080478424 -0.000516190545 -1082.04113431453 -0.000329530288 -1082.04124544735 -0.000111132823 -1082.04125970311 -0.000014255757 -1082.04126112171 -0.000001418607 -1082.04126309068 -0.000001968962 -1082.04126319347 -0.000000102799 -1082.04126316085 0.000000032624 -1082.04126334509 -0.000000184244 -1082.04126335433 -0.000000009236 -1082.04126335655 -0.000000002215 -1082.04126335676 -0.000000000216 -1082.04126335680 -0.000000000034 -1082.04126335679 0.000000000004 -1082.04126336 23 1.077734450650e+03 -4.896900071315e+03 1.559686605783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615130. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.25D-15 1.00D-09 XBig12= 2.37D+02 6.78D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.25D-15 1.00D-09 XBig12= 1.81D+02 4.42D+00. 99 vectors produced by pass 2 Test12= 8.25D-15 1.00D-09 XBig12= 5.81D-01 1.51D-01. 99 vectors produced by pass 3 Test12= 8.25D-15 1.00D-09 XBig12= 1.64D-04 1.56D-03. 58 vectors produced by pass 4 Test12= 8.25D-15 1.00D-09 XBig12= 1.13D-08 1.66D-05. 6 vectors produced by pass 5 Test12= 8.25D-15 1.00D-09 XBig12= 1.18D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 8.25D-15 1.00D-09 XBig12= 2.45D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 462 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.102 -1.797 135.995 -1.697 4.475 127.194 293.373 -22.026 287.418 -9.326 9.326 228.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1883.500S Sat Nov 4 17:48:07 2017 -88.26386 -18.74155 -18.74007 -14.01815 -14.00718 -14.00033 -13.96002 -10.00005 -9.94788 -9.94459 -9.94322 -9.93624 -9.92176 -9.92103 -9.91733 -7.85677 -5.87679 -5.87455 -5.87367 -0.94180 -0.89423 -0.85338 -0.85031 -0.79941 -0.79037 -0.73666 -0.72649 -0.67506 -0.63420 -0.61953 -0.57692 -0.54275 -0.53820 -0.51955 -0.49578 -0.48734 -0.45732 -0.45272 -0.44087 -0.43255 -0.42770 -0.41159 -0.40978 -0.40243 -0.38473 -0.38093 -0.37524 -0.35546 -0.34922 -0.34330 -0.33795 -0.33187 -0.31856 -0.31244 -0.29896 -0.22795 -0.22743 -0.21893 -0.21548 -0.21090 -0.19794 -0.18441 -0.17269 -0.06097 -0.01574 -0.00244 0.00936 0.02342 0.03853 0.06379 0.07350 0.08114 0.08837 0.09078 0.09739 0.10090 0.10720 0.11070 0.12166 0.12559 0.13436 0.14112 0.15349 0.15499 0.16522 0.16775 0.18093 0.18578 0.19091 0.20263 0.21001 0.22094 0.22295 0.22764 0.23991 0.25110 0.25786 0.27060 0.27361 0.27926 0.29437 0.30085 0.30348 0.32670 0.33220 0.34959 0.35847 0.36090 0.37767 0.38906 0.39762 0.40959 0.41627 0.42311 0.42831 0.44461 0.45025 0.45508 0.46755 0.48052 0.48607 0.50046 0.50586 0.52578 0.54848 0.56018 0.59255 0.61391 0.64259 0.65358 0.66043 0.70077 0.70583 0.72725 0.73592 0.75494 0.76223 0.77052 0.78317 0.79438 0.82240 0.83564 0.87336 0.89026 0.89959 0.91467 0.91890 0.93163 0.94213 0.95561 0.97182 0.98267 1.00628 1.01435 1.03757 1.05917 1.07820 1.09445 1.09820 1.12079 1.12932 1.13711 1.15109 1.16434 1.20255 1.26250 1.28636 1.31379 1.33911 1.38001 1.42714 1.43965 1.48328 1.49129 1.55980 5.11396 5.13546 5.16169 7.34293 22.38444 22.47081 22.50528 22.54574 22.58329 22.61798 22.63554 22.65993 31.41806 31.48375 31.52295 31.55910 41.43674 41.45543 191.57273 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 S O O N N N N 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 0.947931 -0.575293 -0.586068 -0.121173 -0.098378 -0.633919 -0.657441 -0.371385 -0.375577 -0.554871 -0.410944 -0.569750 -0.380523 -0.433378 0.210885 0.234817 0.253265 0.212917 0.218962 0.278338 0.266612 0.233463 0.270327 0.268595 0.285283 0.215864 0.216543 0.191306 0.200002 0.321203 0.294316 0.311832 0.336239 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O N N N N C C C C C C C C 0.947931 -0.575293 -0.586068 -0.121173 -0.098378 -0.018400 -0.009370 0.116697 0.056302 -0.009921 0.092846 -0.015872 0.051884 -0.042070 0.210885 0.00000 -3.16020940e+00 -4.35582181e-01 7.14442167e-01 1.82101795e+02 -1.79744760e+00 1.35994862e+02 -1.69749785e+00 4.47462347e+00 1.27194349e+02 -19.9206 -7.2067 0.0013 0.0014 0.0020 3.1450 15.2357 23.2890 40.0559 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 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 12.7480 22.9091 39.9792 63.0852 73.0653 104.9895 139.3013 190.8210 201.6234 220.7649 229.1859 241.8594 253.1352 289.0200 303.5701 321.7319 350.6514 364.8991 380.0439 402.6980 420.0875 431.1560 458.8457 473.3827 489.8732 543.1179 556.0160 575.1799 581.2148 679.9069 732.3337 779.6171 781.6657 816.7376 869.9455 886.9025 890.8648 904.1326 934.2540 945.1240 999.6955 1006.7836 1028.2316 1029.4668 1049.4865 1064.8799 1084.3499 1100.9896 1139.2509 1147.9468 1170.6915 1182.2695 1191.3140 1223.3546 1252.0480 1256.5542 1275.3614 1292.3166 1301.9282 1327.4485 1342.1145 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