Gaussian 09 GINC-KIMIK2022 CBGUSER 000246835 EM64L-G09RevD.01 29-Jan-2018 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 150.11309999999997 0 1 AuxInfo=1/0/N:12,11,10,9,3,4,8,5,6,7,2,1/E:(5,6)(8,9)/CRV:10.3,12.1/rA:31O1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s1s2;s7;s8;s9;s10;s11;s5;s5;s6;s6;s3;s3;s4;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-649.inp" -scrdir="/scratch/" chk=000246835.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 000246835 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 16 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 15.9949146 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 0 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 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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 5 6 7 4 5 17 18 6 19 20 13 14 15 16 8 9 21 22 10 23 24 11 25 26 12 27 28 29 30 31 1.2232 1.4919 1.4868 1.3951 1.5408 1.5375 1.1047 1.1025 1.5417 1.1046 1.1024 1.1112 1.111 1.11 1.1103 1.5159 1.5342 1.1088 1.1086 1.5323 1.1095 1.1093 1.5355 1.1068 1.1068 1.5269 1.108 1.108 1.0959 1.0958 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 5 5 17 3 3 3 6 6 19 2 2 2 3 3 13 2 2 2 4 4 15 1 1 2 7 7 7 9 9 21 8 8 8 10 10 23 9 9 9 11 11 25 10 10 10 12 12 27 11 11 11 29 29 30 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 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 6 7 7 5 17 18 17 18 18 6 19 20 19 20 20 3 13 14 13 14 14 4 15 16 15 16 16 2 8 8 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 111.8263 121.0894 126.2027 106.3544 110.6145 111.3931 110.6928 111.3575 106.4947 106.6941 110.4856 111.2628 110.5596 111.3204 106.5726 105.5567 110.2348 109.0417 112.9108 112.0308 107.046 105.823 109.8511 110.6 111.5162 111.2794 107.7911 119.0278 124.3954 116.5532 110.541 110.1042 109.957 109.9482 109.9762 106.2251 111.5258 109.5208 109.514 110.6295 110.6099 104.8246 111.1859 110.1474 110.1419 109.6934 109.6955 105.8373 111.738 109.8449 109.8448 109.7595 109.757 105.7204 111.1093 111.6481 111.6456 107.3826 107.3808 107.4448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 1 1 1 2 2 2 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 3 13 14 3 13 14 4 15 16 4 15 16 1 8 1 8 6 19 20 6 19 20 6 19 20 2 13 14 2 13 14 2 13 14 2 15 16 2 15 16 2 15 16 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 29 30 31 29 30 31 29 30 31 -10.4831 -132.712 110.0472 159.4061 37.1772 -80.0637 -1.5189 -122.0237 119.1116 -170.7816 68.7136 -50.1511 4.6129 -177.0753 172.9612 -8.7269 -19.3488 100.8783 -140.9505 100.9054 -138.8676 -20.6964 -140.8549 -20.6278 97.5434 18.1727 138.6653 -100.3816 -102.0308 18.4618 139.4149 139.7015 -99.8058 21.1472 12.945 132.3591 -107.2426 -107.2345 12.1796 132.5779 134.5102 -106.0757 14.3226 1.7012 123.378 -119.9127 -176.5099 -54.8331 61.8762 -179.473 -56.6754 57.7589 58.7583 -178.4441 -64.0098 -57.8704 64.9273 179.3616 -179.9409 58.2445 -58.1274 57.8979 -63.9167 179.7114 -57.8023 -179.6168 64.0113 179.9974 -57.941 57.939 -57.9241 64.1375 -179.9826 57.9245 179.9861 -64.134 -179.9972 60.1505 -60.1488 57.8921 -61.9602 177.7406 -57.8884 -177.7407 61.9601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5510 LenP2D= 18285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.59D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00265 0.00297 0.00326 0.00341 0.00410 0.00445 0.00683 0.01695 0.02411 0.02877 0.03443 0.03458 0.03473 0.03497 0.04160 0.04764 0.04782 0.04801 0.04855 0.04875 0.05126 0.05382 0.05480 0.05485 0.05562 0.05812 0.06062 0.06264 0.06772 0.06849 0.08085 0.08299 0.08339 0.08374 0.08414 0.08814 0.09468 0.09788 0.11258 0.12184 0.12237 0.12259 0.12989 0.15989 0.16000 0.16115 0.20956 0.21823 0.21875 0.21898 0.21912 0.22618 0.23965 0.25025 0.26524 0.26903 0.27375 0.28004 0.28950 0.29105 0.29532 0.31132 0.31467 0.32261 0.32502 0.32513 0.32574 0.32594 0.32624 0.32698 0.32724 0.32786 0.32817 0.32858 0.32942 0.33018 0.33175 0.33235 0.33420 0.33613 0.33762 0.34152 0.34314 0.34372 0.46172 0.80348 RFO step: Lambda=-1.87421914D-07. 1 2 3 0.00170302 0.00000287 0.00000000 0.00000316 0.00000270 0.00000270 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 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 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 2.40854 2.81223 2.80565 2.61390 2.93237 2.92304 2.08944 2.08405 2.92573 2.08931 2.08463 2.08500 2.09277 2.08824 2.09820 2.90502 2.91066 2.09993 2.09721 2.91822 2.09198 2.08988 2.92145 2.09962 2.09953 2.91742 2.09580 2.09564 2.08930 2.09141 2.09129 1.96073 2.11078 2.21136 1.80717 1.92124 1.96868 1.92204 1.95875 1.88556 1.80361 1.91982 1.97544 1.91771 1.95895 1.88744 1.80664 1.92019 1.92047 1.98816 1.95720 1.87101 1.80463 1.94498 1.93597 1.96163 1.93548 1.88171 2.11039 2.14375 2.02904 1.96489 1.89839 1.91269 1.91494 1.92252 1.84651 1.96425 1.90567 1.90278 1.91928 1.92380 1.84408 1.97080 1.91646 1.91275 1.90276 1.90351 1.85383 1.97262 1.90397 1.90375 1.91318 1.91337 1.85308 1.94658 1.93750 1.93716 1.88103 1.88116 1.87758 -0.18318 -2.31407 1.91143 2.93293 0.80205 -1.25564 -0.22452 -2.33546 1.85102 2.94433 0.83339 -1.26332 0.02371 -3.12222 3.13591 -0.01002 -0.65603 1.39066 -2.77918 1.39824 -2.83826 -0.72491 -2.77757 -0.73088 1.38246 0.51418 2.59902 -1.55518 -1.53954 0.54530 2.67429 2.64237 -1.55598 0.57301 0.53756 2.63719 -1.53831 -1.51061 0.58902 2.69670 2.67177 -1.51179 0.59590 -0.13339 1.99276 -2.27942 3.01263 -1.14441 0.86660 3.09502 -1.05178 0.95492 0.97828 3.11467 -1.16182 -1.04765 1.08874 3.09544 3.13187 1.00443 -1.02559 1.00318 -1.12427 3.12890 -1.02309 3.13266 1.10264 3.13623 -1.01392 1.00311 -1.01182 1.12121 3.13824 1.00531 3.13834 -1.12781 3.13878 1.04082 -1.04650 1.01091 -1.08705 3.10881 -1.01668 -3.11463 1.08123 -0.00010 0.00000 0.00006 0.00007 -0.00002 -0.00004 0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00005 0.00001 -0.00003 -0.00005 0.00004 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00002 0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00003 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00041 -0.00015 -0.00002 -0.00035 0.00000 -0.00008 -0.00001 -0.00004 0.00026 -0.00004 -0.00002 -0.00005 0.00006 0.00012 -0.00016 -0.00026 -0.00007 0.00007 0.00001 -0.00003 0.00001 -0.00001 -0.00007 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00013 0.00008 -0.00012 -0.00023 0.00000 -0.00005 0.00001 0.00003 0.00022 0.00001 -0.00001 -0.00005 0.00000 -0.00006 0.00011 -0.00030 -0.00005 0.00003 0.00023 0.00001 0.00007 0.00000 0.00017 0.00001 -0.00041 0.00038 -0.00013 -0.00005 -0.00019 0.00024 -0.00003 0.00023 -0.00019 -0.00001 0.00005 -0.00005 -0.00021 0.00002 0.00006 -0.00008 0.00012 0.00010 -0.00005 -0.00005 -0.00001 0.00001 0.00005 0.00006 -0.00012 0.00004 0.00006 -0.00005 0.00004 0.00005 -0.00007 -0.00006 -0.00001 0.00005 0.00004 0.00006 -0.00272 -0.00279 -0.00286 0.00076 0.00069 0.00062 0.00240 0.00280 0.00285 -0.00134 -0.00094 -0.00089 -0.00094 -0.00072 0.00309 0.00330 -0.00054 -0.00054 -0.00044 -0.00065 -0.00065 -0.00055 -0.00040 -0.00040 -0.00030 0.00190 0.00176 0.00204 0.00202 0.00188 0.00215 0.00171 0.00157 0.00185 -0.00107 -0.00108 -0.00127 -0.00106 -0.00107 -0.00125 -0.00116 -0.00117 -0.00136 -0.00060 -0.00047 -0.00051 -0.00082 -0.00068 -0.00073 0.00035 0.00013 0.00029 0.00008 -0.00014 0.00002 0.00012 -0.00010 0.00007 -0.00051 -0.00046 -0.00050 -0.00035 -0.00029 -0.00033 -0.00049 -0.00044 -0.00048 0.00051 0.00039 0.00050 0.00042 0.00029 0.00041 0.00052 0.00040 0.00052 -0.00012 -0.00009 -0.00012 -0.00005 -0.00002 -0.00005 -0.00010 -0.00008 -0.00010 -0.00030 0.00005 0.00021 0.00034 -0.00009 -0.00021 0.00004 0.00002 0.00005 0.00006 -0.00002 -0.00005 0.00009 -0.00004 -0.00001 0.00002 0.00021 -0.00008 -0.00001 0.00012 0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00005 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00019 0.00005 0.00021 -0.00014 0.00014 0.00014 -0.00003 0.00000 -0.00010 0.00022 0.00007 -0.00009 0.00004 -0.00006 -0.00016 0.00012 -0.00004 0.00022 -0.00002 -0.00019 -0.00006 0.00015 -0.00022 -0.00005 0.00001 0.00005 0.00006 -0.00021 0.00005 0.00016 0.00019 0.00004 0.00035 -0.00041 -0.00013 -0.00006 0.00018 0.00000 -0.00020 0.00007 -0.00006 -0.00001 0.00017 -0.00009 -0.00002 0.00005 -0.00008 -0.00004 0.00012 0.00001 0.00000 0.00005 -0.00012 -0.00007 0.00011 -0.00002 0.00004 -0.00006 -0.00008 0.00000 -0.00168 -0.00170 -0.00173 0.00103 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-0.00002 0.00003 0.00012 0.00022 0.00006 -0.00014 0.00004 -0.00012 -0.00005 -0.00017 -0.00010 0.00025 0.00021 -0.00019 0.00001 0.00015 -0.00006 -0.00004 -0.00040 0.00043 -0.00007 -0.00026 -0.00014 0.00040 0.00016 0.00027 0.00017 -0.00042 -0.00008 -0.00011 -0.00002 0.00003 -0.00014 -0.00001 0.00006 0.00009 0.00012 -0.00014 -0.00004 0.00006 -0.00003 0.00002 -0.00001 0.00004 0.00006 0.00000 -0.00008 -0.00001 0.00004 -0.00008 0.00003 0.00000 -0.00004 0.00006 -0.00441 -0.00450 -0.00460 0.00180 0.00170 0.00161 0.00416 0.00457 0.00473 -0.00248 -0.00207 -0.00191 -0.00221 -0.00191 0.00495 0.00524 -0.00041 -0.00021 -0.00033 -0.00056 -0.00037 -0.00048 -0.00026 -0.00006 -0.00018 0.00279 0.00266 0.00269 0.00284 0.00271 0.00273 0.00268 0.00255 0.00257 -0.00212 -0.00230 -0.00237 -0.00233 -0.00251 -0.00258 -0.00222 -0.00240 -0.00247 -0.00308 -0.00331 -0.00321 -0.00338 -0.00362 -0.00351 0.00025 0.00024 0.00028 0.00009 0.00008 0.00012 0.00052 0.00051 0.00055 -0.00015 -0.00021 -0.00014 -0.00016 -0.00022 -0.00015 -0.00030 -0.00036 -0.00029 0.00035 0.00038 0.00042 0.00030 0.00032 0.00036 0.00034 0.00036 0.00040 0.00032 0.00036 0.00031 0.00027 0.00031 0.00026 0.00033 0.00037 0.00032 2.40865 2.81214 2.80583 2.61388 2.93228 2.92276 2.08947 2.08404 2.92603 2.08933 2.08459 2.08490 2.09292 2.08832 2.09804 2.90478 2.91080 2.09992 2.09721 2.91832 2.09200 2.08985 2.92142 2.09961 2.09952 2.91747 2.09581 2.09563 2.08931 2.09139 2.09127 1.96067 2.11090 2.21143 1.80679 1.92138 1.96877 1.92203 1.95878 1.88568 1.80383 1.91988 1.97530 1.91775 1.95883 1.88739 1.80648 1.92009 1.92072 1.98837 1.95701 1.87102 1.80478 1.94493 1.93593 1.96123 1.93591 1.88164 2.11013 2.14361 2.02944 1.96505 1.89866 1.91286 1.91452 1.92244 1.84640 1.96423 1.90569 1.90264 1.91927 1.92387 1.84416 1.97092 1.91632 1.91271 1.90282 1.90348 1.85385 1.97261 1.90402 1.90381 1.91317 1.91330 1.85307 1.94662 1.93742 1.93720 1.88102 1.88112 1.87764 -0.18759 -2.31857 1.90683 2.93473 0.80375 -1.25403 -0.22035 -2.33089 1.85575 2.94185 0.83132 -1.26523 0.02150 -3.12414 3.14085 -0.00478 -0.65644 1.39044 -2.77951 1.39768 -2.83863 -0.72539 -2.77782 -0.73094 1.38229 0.51697 2.60168 -1.55250 -1.53670 0.54801 2.67702 2.64505 -1.55342 0.57558 0.53543 2.63488 -1.54068 -1.51294 0.58651 2.69413 2.66955 -1.51419 0.59343 -0.13647 1.98945 -2.28263 3.00924 -1.14802 0.86309 3.09527 -1.05154 0.95520 0.97837 3.11474 -1.16170 -1.04713 1.08924 3.09599 3.13172 1.00422 -1.02572 1.00301 -1.12449 3.12875 -1.02339 3.13230 1.10235 3.13658 -1.01355 1.00352 -1.01152 1.12153 3.13860 1.00565 3.13870 -1.12741 3.13910 1.04118 -1.04619 1.01118 -1.08674 3.10908 -1.01634 -3.11427 1.08155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000018 0.006852 0.001703 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.508503e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 5 6 7 4 5 17 18 6 19 20 13 14 15 16 8 9 21 22 10 23 24 11 25 26 12 27 28 29 30 31 1.2745 1.4882 1.4847 1.3832 1.5517 1.5468 1.1057 1.1028 1.5482 1.1056 1.1031 1.1033 1.1074 1.105 1.1103 1.5373 1.5403 1.1112 1.1098 1.5443 1.107 1.1059 1.546 1.1111 1.111 1.5438 1.1091 1.109 1.1056 1.1067 1.1067 -DE/DX = -0.0001|-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 = -0.0001|-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 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 5 5 6 4 4 4 5 5 17 3 3 3 6 6 19 2 2 2 3 3 13 2 2 2 4 4 15 1 1 2 7 7 7 9 9 21 8 8 8 10 10 23 9 9 9 11 11 25 10 10 10 12 12 27 11 11 11 29 29 30 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 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 6 7 7 5 17 18 17 18 18 6 19 20 19 20 20 3 13 14 13 14 14 4 15 16 15 16 16 2 8 8 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 112.3414 120.9388 126.7014 103.543 110.0792 112.7971 110.1249 112.2279 108.0349 103.339 109.9975 113.1843 109.8765 112.2396 108.1422 103.513 110.019 110.0349 113.9132 112.1391 107.2012 103.3976 111.4394 110.9227 112.393 110.8949 107.8139 120.9165 122.8276 116.2554 112.5798 108.7698 109.5892 109.718 110.1524 105.7973 112.5433 109.1867 109.0212 109.9668 110.2258 105.6578 112.9186 109.8051 109.5924 109.0204 109.0632 106.2166 113.0229 109.0897 109.0769 109.6169 109.6282 106.1737 111.5309 111.0108 110.9913 107.7749 107.7827 107.5773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 1 1 1 2 2 2 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 3 13 14 3 13 14 4 15 16 4 15 16 1 8 1 8 6 19 20 6 19 20 6 19 20 2 13 14 2 13 14 2 13 14 2 15 16 2 15 16 2 15 16 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 29 30 31 29 30 31 29 30 -10.4956 -132.5863 109.5168 168.0448 45.954 -71.9429 -12.8638 -133.8119 106.0555 168.6978 47.7496 -72.3829 1.3582 -178.8901 179.6743 -0.5741 -37.5877 79.6787 -159.2353 80.1134 -162.6202 -41.5343 -159.143 -41.8766 79.2094 29.4603 148.9126 -89.1055 -88.2089 31.2434 153.2253 151.3969 -89.1508 32.8311 30.7997 151.0997 -88.1388 -86.5518 33.7482 154.5097 153.081 -86.619 34.1425 -7.6428 114.1768 -130.6011 172.6108 -65.5697 49.6524 177.3316 -60.2624 54.7131 56.0512 178.4572 -66.5673 -60.0259 62.3801 177.3556 179.4429 57.5495 -58.7619 57.4777 -64.4158 179.2729 -58.6186 179.488 63.1767 179.6929 -58.0934 57.474 -57.973 64.2406 179.808 57.6 179.8136 -64.619 179.839 59.6348 -59.9601 57.9209 -62.2833 178.1218 -58.2512 -178.4554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:12,11,10,9,3,4,8,5,6,7,2,1/E:(5,6)(8,9)/CRV:10.3,12.1/rA:31O1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s1s2;s7;s8;s9;s10;s11;s5;s5;s6;s6;s3;s3;s4;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258009 0.000000 4.206121 2.412532 0.000000 4.635164 2.416140 1.540797 0.000000 2.768456 1.491948 1.537526 2.464176 0.000000 3.653670 1.486846 2.473010 1.541734 2.467006 0.000000 1.223241 1.395058 3.717938 3.771394 2.514283 2.570441 0.000000 2.426782 2.476866 4.833148 4.453154 3.874906 2.961405 1.515900 0.000000 2.778497 3.790902 6.166454 5.946295 5.020213 4.482381 2.506729 1.534177 0.000000 4.301305 5.006726 7.361843 6.899843 6.360531 5.367288 3.873185 2.535111 1.532304 0.000000 5.167560 6.300450 8.674202 8.339174 7.550734 6.822364 5.037748 3.898274 2.531074 1.535500 0.000000 6.623097 7.539179 9.893769 9.396925 8.871371 7.858388 6.365117 5.069997 3.892774 2.534940 1.526917 0.000000 2.549070 2.146497 2.220127 3.359313 1.111194 3.293154 2.696662 4.151645 5.074107 6.498230 7.556185 8.943378 0.000000 3.011321 2.131136 2.209013 3.081928 1.110979 3.129931 2.954096 4.324420 5.353789 6.724944 7.845056 9.193936 1.786840 0.000000 4.092363 2.136293 3.319245 2.205541 3.223490 1.110019 2.954325 2.993704 4.482184 5.185500 6.666419 7.599085 4.148789 3.596189 0.000000 3.977345 2.145952 3.138928 2.202756 3.211618 1.110287 2.854121 2.884808 4.364774 5.073274 6.549504 7.489017 3.794929 4.048178 1.793883 0.000000 4.586659 3.028636 1.104703 2.189289 2.187400 3.075218 4.181822 5.275776 6.553677 7.740524 9.022822 10.239563 2.383439 3.040124 4.073308 3.409210 0.000000 4.961112 3.292840 1.102474 2.197441 2.194102 3.358273 4.587058 5.758706 7.067841 8.293105 9.588257 10.827352 2.843307 2.385804 4.015391 4.135132 1.768448 0.000000 5.275544 3.073295 2.187559 1.104582 3.065034 2.189325 4.414858 5.035790 6.527254 7.427845 8.878375 9.895431 4.089375 3.335570 2.347023 3.004805 3.019387 2.358579 0.000000 5.432917 3.267019 2.195715 1.102358 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5.054734 4.481343 2.560062 1.540257 0.000000 4.377974 5.042996 7.373614 6.895052 6.402493 5.374306 3.937757 2.565328 1.544258 0.000000 5.277310 6.366703 8.716999 8.358060 7.630086 6.847992 5.135460 3.948716 2.575679 1.545963 0.000000 6.748726 7.618605 9.943798 9.425667 8.961402 7.896539 6.477959 5.142201 3.956324 2.576878 1.543832 0.000000 2.650565 2.134521 2.234624 3.384787 1.103335 3.285304 2.722704 4.185129 5.130107 6.568965 7.659595 9.063899 0.000000 2.964797 2.137831 2.215888 2.949103 1.107446 3.136436 2.893891 4.298228 5.384276 6.752692 7.929431 9.279784 1.779460 0.000000 4.066871 2.150532 3.382404 2.218486 3.307033 1.105049 2.850722 2.795799 4.314696 4.983011 6.504001 7.427410 4.185925 3.729220 0.000000 4.149342 2.148129 2.924769 2.203637 3.122030 1.110319 2.990284 3.118437 4.555210 5.319168 6.778789 7.757031 3.687282 3.991891 1.790157 0.000000 4.648297 2.872826 1.105683 2.192835 2.189075 2.836907 4.090984 5.132302 6.429655 7.602393 8.915577 10.130295 2.437773 3.086859 3.904818 2.910642 0.000000 5.019009 3.327735 1.102830 2.224926 2.213475 3.409335 4.602486 5.798900 7.130084 8.363468 9.690838 10.939838 2.800545 2.450585 4.243386 3.976421 1.787121 0.000000 4.955687 2.851465 2.191738 1.105617 2.834525 2.187090 4.097173 4.784101 6.272717 7.206080 8.667448 9.713493 3.906271 2.935981 2.420308 3.080128 3.090428 2.469058 0.000000 5.632865 3.330671 2.229943 1.103139 3.414057 2.215118 4.645426 5.166659 6.689396 7.520163 9.016357 9.988753 4.251443 4.001716 2.767652 2.437870 2.475159 2.738642 1.788532 0.000000 3.140588 2.801773 5.038061 4.366954 4.212211 2.970356 2.167342 1.111233 2.182241 2.783565 4.234502 5.248705 4.749444 4.455776 2.415461 3.347792 5.517602 5.942337 4.500820 5.094691 0.000000 3.234090 2.703579 4.791485 4.294090 4.135171 2.753463 2.176887 1.109794 2.186744 2.821046 4.256325 5.286899 4.426496 4.775479 2.681803 2.523254 4.909717 5.850325 4.838917 4.832875 1.771424 0.000000 2.838697 4.060382 6.292544 6.267922 5.149015 4.850458 2.803108 2.172248 1.107029 2.185812 2.808782 4.252650 4.995981 5.596211 4.910169 4.769200 6.387539 7.264776 6.747940 6.997154 3.093200 2.529097 0.000000 2.669005 4.094434 6.447453 6.298030 5.167288 4.962980 2.756484 2.169279 1.105915 2.188295 2.821254 4.259322 5.232191 5.279336 4.768657 5.243108 6.831131 7.301223 6.491254 7.165894 2.548717 3.093074 1.763350 0.000000 4.870621 5.173317 7.376019 6.823244 6.583730 5.275862 4.245353 2.797645 2.186754 1.111070 2.178089 2.801545 6.753453 7.086909 4.920915 5.005387 7.478864 8.421587 7.252383 7.306974 3.096349 2.596221 2.553460 3.105341 0.000000 4.773736 5.209784 7.520445 6.865155 6.606082 5.394247 4.220304 2.803844 2.183976 1.111024 2.178612 2.799267 6.936702 6.844733 4.794890 5.476136 7.874365 8.463958 7.026758 7.485300 2.561579 3.163120 3.102006 2.545247 1.777167 0.000000 5.276747 6.514028 8.798523 8.594867 7.693359 7.090748 5.260736 4.231797 2.801081 2.177494 1.109052 2.182447 7.571434 8.077481 6.908939 6.917560 8.882200 9.789869 9.015540 9.242109 4.765425 4.434102 2.577986 3.141896 2.530089 3.092278 0.000000 5.183514 6.540676 8.917495 8.626817 7.709584 7.177950 5.237695 4.234140 2.795971 2.177261 1.108962 2.182527 7.731555 7.863214 6.819435 7.263912 9.214817 9.823910 8.834223 9.382603 4.436474 4.786517 3.117434 2.586534 3.091730 2.533058 1.773406 0.000000 7.464315 8.535564 10.876005 10.432589 9.826571 8.905649 7.331747 6.081708 4.774147 3.540172 2.204233 1.105610 9.856086 10.118721 8.472769 8.768724 11.048727 11.862982 10.723163 11.024139 6.242630 6.272185 4.936962 4.948106 3.816872 3.816812 2.529673 2.531882 0.000000 7.110300 7.743206 9.983763 9.412753 9.128314 7.869578 6.705324 5.299934 4.282320 2.843240 2.198515 1.106725 9.233329 9.561303 7.425792 7.585212 10.075840 11.022250 9.786986 9.869132 5.459279 5.210308 4.483490 4.824395 2.614296 3.159631 2.550422 3.109118 1.787259 0.000000 7.042017 7.768348 10.092237 9.445526 9.144293 7.952160 6.689159 5.304426 4.280473 2.845452 2.198224 1.106665 9.367695 9.381774 7.345795 7.907966 10.374936 11.055394 9.622510 10.005421 5.175849 5.518431 4.816905 4.480881 3.167598 2.614374 3.108807 2.548049 1.787299 1.785860 0.000000 2.7063622 0.2959870 0.2719586 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= 155 155 155 155 155 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5503 LenP2D= 18244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.81D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.406831851384 -521.398097987716 0.008733863669 -521.636058815129 -0.237960827413 -521.548153022726 0.087905792403 -521.714532444277 -0.166379421551 -521.741101310957 -0.026568866679 -521.741327939572 -0.000226628616 -521.741457849984 -0.000129910411 -521.741462334886 -0.000004484902 -521.741704282549 -0.000241947663 -521.741704430231 -0.000000147681 -521.741704412134 0.000000018096 -521.741704454339 -0.000000042205 -521.741704463391 -0.000000009052 -521.741704463607 -0.000000000216 -521.741704463626 -0.000000000020 -521.741704463626 0.000000000000 -521.741704464 17 5.193396457790e+02 -2.628362253128e+03 8.801027950519e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.87099264e-01 1.42093026e+00 1.38121979e-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 8 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 0.013867082 -0.069964867 0.004770717 -0.008850137 0.007692774 0.006915957 -0.005924818 -0.003620639 0.005239809 -0.004506994 0.007981966 -0.004457968 0.007039347 -0.007723319 -0.003878372 0.009953693 -0.000560860 -0.001540803 -0.026991857 0.056568379 -0.007529798 0.005015032 0.001273833 0.000225863 -0.001785821 -0.000777502 0.000496132 0.000166774 -0.005162767 -0.000006410 0.000821603 -0.000094304 0.000035834 0.006098062 -0.001993581 0.000140570 0.001125084 0.003037508 -0.003701122 -0.000259579 -0.000152708 0.002222136 -0.000515417 0.001609349 0.002373558 0.000193073 -0.000245372 -0.001232006 0.001788670 -0.000248657 0.000477979 -0.000551297 -0.000641474 -0.000329687 0.001102576 -0.000453261 -0.000690364 0.000217165 0.001113427 0.000201320 -0.001003238 0.000487607 0.000128720 -0.000350214 0.000908467 0.000444884 0.000076867 0.002140075 -0.000807146 -0.000022448 0.002035490 0.000513431 0.000234341 0.000685035 0.002501360 0.000373456 0.000599485 -0.002466377 -0.001021203 0.000225213 0.000908625 -0.000959161 0.000188787 -0.000976826 0.006420833 -0.002644793 0.000201996 -0.000995068 0.003992490 0.005687542 -0.000756409 0.003744219 -0.005869554 0.069964867 0.010373865 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -521.749369209930 -521.749980972329 -0.000611762399 -521.749959863338 0.000021108991 -521.749984649680 -0.000024786343 -521.750303029103 -0.000318379423 -521.750303136893 -0.000000107789 -521.750303249141 -0.000000112248 -521.750303273438 -0.000000024297 -521.750303278094 -0.000000004656 -521.750303278658 -0.000000000565 -521.750303278722 -0.000000000063 -521.750303278730 -0.000000000008 -521.750303279 12 5.189997561776e+02 -2.620166928547e+03 8.761737667929e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 939524096 MDV= 860533056 LenX= 860533056 LenY= 860507651 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= 12561 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 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 -18.712623 -14.019526 -9.980929 -9.940384 -9.926667 -9.910665 -9.906695 -9.898033 -9.882472 -9.882174 -9.879529 -9.875257 -0.927057 -0.851792 -0.726347 -0.715105 -0.681939 -0.668951 -0.618136 -0.577735 -0.543410 -0.527938 -0.507182 -0.490304 -0.452928 -0.428308 -0.419488 -0.394723 -0.386433 -0.383983 -0.371680 -0.363245 -0.359700 -0.346128 -0.333873 -0.327204 -0.316207 -0.314847 -0.301397 -0.299933 -0.292710 -0.279440 -0.277151 -0.270787 -0.267860 -0.192118 -0.183565 -0.007136 0.069742 0.081408 0.086672 0.092535 0.096655 0.099629 0.111715 0.117890 0.128129 0.132523 0.142454 0.154083 0.157671 0.160877 0.168079 0.174857 0.178114 0.180076 0.184324 0.187314 0.198050 0.206689 0.211858 0.215117 0.219957 0.234410 0.243149 0.245067 0.253458 0.256728 0.263763 0.270387 0.280686 0.284020 0.288868 0.300725 0.309489 0.317699 0.324590 0.333026 0.342371 0.359681 0.364306 0.366474 0.379790 0.394580 0.402416 0.412016 0.436712 0.442503 0.462274 0.469682 0.482112 0.494870 0.508487 0.514344 0.529204 0.533532 0.562834 0.589336 0.637859 0.710947 0.726240 0.732577 0.824532 0.830622 0.859355 0.879421 0.892042 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6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 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 1.13251 0.85922 0.97009 0.86756 1.31309 1.03045 1.03408 0.46242 0.22656 0.39262 1.15923 0.83102 0.82440 0.68563 0.96078 0.93269 1.17824 0.07794 0.07495 0.42412 1.17429 0.81426 0.72381 0.63472 0.90248 0.84008 0.91895 0.16711 0.06737 0.20845 1.17430 0.81423 0.72413 0.63740 0.84586 0.88993 0.92313 0.08564 0.14076 0.21703 1.17434 0.81427 0.73600 0.61496 0.77530 0.89664 0.95591 0.04791 0.10321 0.23255 1.17434 0.81428 0.73446 0.62743 0.89858 0.78340 0.94653 0.08039 0.07033 0.22801 1.17455 0.81413 0.78688 0.25014 0.87524 0.86868 0.73563 0.04643 0.04650 0.17869 1.17426 0.81414 0.72336 0.65602 0.87134 0.89179 0.91443 0.09043 0.16183 0.20521 1.17428 0.81421 0.72294 0.62509 0.84159 0.88687 0.93254 0.03770 0.10646 0.23307 1.17432 0.81424 0.72413 0.61323 0.86180 0.87700 0.91055 0.04260 0.14164 0.18010 1.17431 0.81428 0.72454 0.60712 0.85161 0.87979 0.91830 0.04955 0.13451 0.20169 1.17427 0.81436 0.72485 0.68439 0.88883 0.89472 0.91485 0.17739 0.19193 0.23132 0.51209 0.23391 0.51332 0.25667 0.51613 0.25297 0.51424 0.26523 0.51416 0.26461 0.51372 0.25545 0.51389 0.26221 0.51377 0.25791 0.50907 0.26943 0.51126 0.26951 0.51210 0.27992 0.51115 0.26711 0.51373 0.30673 0.51350 0.30680 0.51397 0.28916 0.51389 0.28764 0.51141 0.27234 0.51100 0.28128 0.51099 0.28068 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 O 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 -0.288610 -0.148995 -0.451521 -0.452405 -0.351101 -0.357756 0.223129 -0.502817 -0.374757 -0.339604 -0.355702 -0.696890 0.253993 0.230009 0.230897 0.220526 0.221235 0.230832 0.223904 0.228320 0.221496 0.219227 0.207983 0.221743 0.179540 0.179704 0.196867 0.198461 0.216251 0.207715 0.208328 0.00000 -8.51284419e-01 1.52934293e+00 1.84702114e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1637 3.8872 0.4695 4.4735 -65.1271 -81.8010 -73.6551 -2.6172 -0.3708 -1.1668 8.4007 -8.2733 -0.1274 -2.6172 -0.3708 -1.1668 -70.5114 8.6158 4.1372 -12.4300 -9.5894 0.2512 -9.2617 -2.1681 4.7605 -0.2840 -4772.2679 -573.8930 -142.4230 -47.4862 7.5791 -28.2190 -15.9382 -0.8485 -11.2062 -890.3738 -819.2202 -106.7772 0.4826 -4.2521 -3.8864 0 -521.7503033 3.212E-9 4.075E-5 6.2456875,-6.1509812,-0.0947063,-1.945801,-0.2756496,-0.8674816 C01 [X(C10H19N1O1)] -0.8512844 1.5293429 0.1847021 @ -0.000027513 0.000103991 -0.000014840 -0.000034332 -0.000106327 0.000200206 0.000005615 0.000006246 -0.000049145 -0.000007854 -0.000055036 -0.000014533 -0.000024378 0.000071728 0.000031952 -0.000024956 0.000094993 0.000031896 0.000133113 -0.000053513 -0.000046086 -0.000146986 -0.000068175 -0.000018862 0.000033066 0.000006528 0.000013225 0.000035182 -0.000003100 -0.000003280 -0.000020570 0.000012727 -0.000001605 -0.000004300 0.000004528 -0.000008259 0.000011301 0.000014286 -0.000040064 -0.000032885 0.000001839 -0.000048511 -0.000008918 0.000007586 -0.000018680 0.000033203 -0.000010243 -0.000032956 0.000004858 -0.000001872 0.000026347 0.000006087 -0.000005777 0.000016343 -0.000008409 0.000022988 -0.000014234 0.000009491 -0.000011220 0.000000342 0.000047785 0.000000218 0.000014670 0.000011668 0.000017405 -0.000002774 -0.000002688 -0.000007780 -0.000004366 -0.000007341 0.000005285 -0.000010192 -0.000009506 -0.000008936 0.000000353 0.000002070 -0.000005065 0.000002669 -0.000000508 -0.000009676 -0.000005615 0.000006944 -0.000002122 -0.000002124 0.000011855 -0.000001869 -0.000006706 0.000002771 -0.000014075 0.000002806 0.000006133 -0.000005562 0.000002023 150.11309999999997 AuxInfo=1/0/N:12,11,10,9,3,4,8,5,6,7,2,1/E:(5,6)(8,9)/CRV:10.3,12.1/rA:31O1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s1s2;s7;s8;s9;s10;s11;s5;s5;s6;s6;s3;s3;s4;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000246835 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:12,11,10,9,3,4,8,5,6,7,2,1/E:(5,6)(8,9)/CRV:10.3,12.1/rA:31O1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s1s2;s7;s8;s9;s10;s11;s5;s5;s6;s6;s3;s3;s4;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15438.inp" -scrdir="/scratch/" chk=000246835-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 000246835 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 16 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 15.9949146 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 0 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 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| 0.000260 0.000057 0.059808 0.023443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.912540e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 703.2430765520 158 364 158 47 47 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 31 31 31 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 0 150.11309999999997 AuxInfo=1/0/N:12,11,10,9,3,4,8,5,6,7,2,1/E:(5,6)(8,9)/CRV:10.3,12.1/rA:31O1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s1s2;s7;s8;s9;s10;s11;s5;s5;s6;s6;s3;s3;s4;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312864 0.000000 4.272487 2.383908 0.000000 4.651743 2.380444 1.551742 0.000000 2.809269 1.488170 1.546806 2.434064 0.000000 3.711280 1.484684 2.431761 1.548228 2.469550 0.000000 1.274544 1.383216 3.703816 3.728722 2.498908 2.563644 0.000000 2.472249 2.481492 4.821207 4.428004 3.879248 2.956610 1.537272 0.000000 2.846175 3.817259 6.175750 5.934405 5.054735 4.481343 2.560063 1.540257 0.000000 4.377975 5.042996 7.373614 6.895052 6.402493 5.374306 3.937757 2.565328 1.544257 0.000000 5.277310 6.366703 8.717000 8.358060 7.630087 6.847993 5.135460 3.948717 2.575678 1.545963 0.000000 6.748727 7.618605 9.943798 9.425668 8.961402 7.896540 6.477959 5.142201 3.956324 2.576878 1.543832 0.000000 2.650565 2.134520 2.234623 3.384787 1.103334 3.285304 2.722704 4.185129 5.130108 6.568965 7.659595 9.063899 0.000000 2.964797 2.137830 2.215887 2.949103 1.107446 3.136436 2.893891 4.298227 5.384276 6.752692 7.929432 9.279784 1.779459 0.000000 4.066872 2.150533 3.382405 2.218487 3.307034 1.105050 2.850722 2.795799 4.314697 4.983011 6.504001 7.427410 4.185926 3.729220 0.000000 4.149342 2.148130 2.924769 2.203638 3.122030 1.110319 2.990284 3.118437 4.555211 5.319168 6.778790 7.757032 3.687282 3.991891 1.790158 0.000000 4.648296 2.872826 1.105683 2.192835 2.189074 2.836907 4.090983 5.132302 6.429655 7.602393 8.915577 10.130295 2.437772 3.086858 3.904819 2.910642 0.000000 5.019009 3.327736 1.102831 2.224926 2.213475 3.409336 4.602487 5.798900 7.130085 8.363468 9.690839 10.939839 2.800545 2.450585 4.243387 3.976422 1.787120 0.000000 4.955687 2.851465 2.191738 1.105617 2.834525 2.187090 4.097173 4.784100 6.272717 7.206080 8.667449 9.713494 3.906270 2.935980 2.420308 3.080128 3.090427 2.469058 0.000000 5.632865 3.330671 2.229944 1.103139 3.414058 2.215118 4.645426 5.166659 6.689397 7.520163 9.016358 9.988753 4.251443 4.001716 2.767653 2.437870 2.475159 2.738642 1.788532 0.000000 3.140588 2.801773 5.038061 4.366955 4.212212 2.970356 2.167342 1.111233 2.182241 2.783564 4.234502 5.248705 4.749444 4.455776 2.415461 3.347793 5.517602 5.942338 4.500820 5.094692 0.000000 3.234090 2.703579 4.791485 4.294090 4.135172 2.753463 2.176888 1.109794 2.186744 2.821046 4.256325 5.286899 4.426496 4.775479 2.681803 2.523255 4.909717 5.850326 4.838917 4.832875 1.771424 0.000000 2.838697 4.060382 6.292545 6.267922 5.149016 4.850458 2.803108 2.172248 1.107029 2.185812 2.808782 4.252651 4.995982 5.596211 4.910169 4.769201 6.387539 7.264777 6.747940 6.997155 3.093200 2.529096 0.000000 2.669005 4.094434 6.447453 6.298031 5.167288 4.962980 2.756484 2.169279 1.105915 2.188295 2.821254 4.259322 5.232191 5.279336 4.768657 5.243109 6.831131 7.301224 6.491254 7.165895 2.548717 3.093074 1.763350 0.000000 4.870622 5.173317 7.376019 6.823245 6.583731 5.275862 4.245354 2.797645 2.186754 1.111070 2.178090 2.801545 6.753454 7.086909 4.920915 5.005388 7.478864 8.421587 7.252383 7.306974 3.096349 2.596221 2.553461 3.105341 0.000000 4.773736 5.209783 7.520445 6.865156 6.606082 5.394247 4.220304 2.803844 2.183976 1.111024 2.178612 2.799267 6.936702 6.844733 4.794890 5.476136 7.874364 8.463958 7.026758 7.485301 2.561579 3.163120 3.102005 2.545247 1.777167 0.000000 5.276747 6.514028 8.798523 8.594868 7.693359 7.090748 5.260736 4.231797 2.801081 2.177494 1.109052 2.182448 7.571435 8.077481 6.908939 6.917561 8.882200 9.789869 9.015541 9.242110 4.765425 4.434102 2.577986 3.141896 2.530089 3.092278 0.000000 5.183513 6.540675 8.917495 8.626817 7.709584 7.177949 5.237695 4.234140 2.795971 2.177261 1.108962 2.182528 7.731555 7.863213 6.819435 7.263912 9.214816 9.823910 8.834223 9.382603 4.436473 4.786516 3.117434 2.586533 3.091730 2.533057 1.773407 0.000000 7.464315 8.535563 10.876005 10.432589 9.826571 8.905649 7.331747 6.081708 4.774146 3.540172 2.204233 1.105610 9.856086 10.118721 8.472769 8.768724 11.048726 11.862983 10.723163 11.024139 6.242630 6.272184 4.936962 4.948106 3.816872 3.816812 2.529673 2.531882 0.000000 7.110301 7.743206 9.983764 9.412754 9.128315 7.869578 6.705325 5.299935 4.282320 2.843240 2.198515 1.106725 9.233329 9.561303 7.425792 7.585212 10.075840 11.022251 9.786986 9.869132 5.459279 5.210308 4.483490 4.824396 2.614296 3.159631 2.550422 3.109118 1.787258 0.000000 7.042017 7.768348 10.092237 9.445526 9.144294 7.952160 6.689159 5.304427 4.280472 2.845452 2.198224 1.106665 9.367695 9.381774 7.345795 7.907967 10.374935 11.055394 9.622510 10.005421 5.175849 5.518431 4.816905 4.480881 3.167598 2.614374 3.108807 2.548049 1.787299 1.785860 0.000000 C10H19NO 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 0 150.11309999999997 AuxInfo=1/0/N:12,11,10,9,3,4,8,5,6,7,2,1/E:(5,6)(8,9)/CRV:10.3,12.1/rA:31O1NCCCCC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s1s2;s7;s8;s9;s10;s11;s5;s5;s6;s6;s3;s3;s4;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7063617 0.2959870 0.2719586 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= 6105 NPrTT= 30199 LenC2= 5503 LenP2D= 18244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.81D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.418922222631 -521.362959760296 0.055962462335 -521.626956819997 -0.263997059700 -521.540118763232 0.086838056765 -521.713806036285 -0.173687273053 -521.749600855626 -0.035794819342 -521.749906698059 -0.000305842433 -521.750038548005 -0.000131849946 -521.750040628252 -0.000002080247 -521.750278112696 -0.000237484444 -521.750278164525 -0.000000051829 -521.750278185765 -0.000000021240 -521.750278270511 -0.000000084746 -521.750278279269 -0.000000008758 -521.750278279519 -0.000000000250 -521.750278279559 -0.000000000040 -521.750278279551 0.000000000008 -521.750278280 17 5.189998535037e+02 -2.620167033470e+03 8.761738251351e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 939524096 MDV= 860532788 LenX= 860532788 LenY= 860507383 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= 12561 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914446. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.43D-15 1.04D-09 XBig12= 1.26D+02 5.10D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.43D-15 1.04D-09 XBig12= 2.15D+01 1.72D+00. 93 vectors produced by pass 2 Test12= 5.43D-15 1.04D-09 XBig12= 4.03D-02 2.28D-02. 93 vectors produced by pass 3 Test12= 5.43D-15 1.04D-09 XBig12= 1.71D-05 3.64D-04. 37 vectors produced by pass 4 Test12= 5.43D-15 1.04D-09 XBig12= 5.27D-10 2.80D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.04D-09 XBig12= 1.81D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 412 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.013 -3.901 111.785 0.769 -0.235 88.500 187.557 -15.178 202.535 1.474 -2.708 151.516 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1174.400S 2018-01-29T10:10:22.000+01:00 -18.71262 -14.01953 -9.98093 -9.94038 -9.92667 -9.91066 -9.90669 -9.89803 -9.88247 -9.88217 -9.87953 -9.87525 -0.92706 -0.85179 -0.72635 -0.71510 -0.68194 -0.66895 -0.61813 -0.57773 -0.54341 -0.52794 -0.50718 -0.49030 -0.45293 -0.42831 -0.41949 -0.39472 -0.38643 -0.38398 -0.37168 -0.36324 -0.35970 -0.34613 -0.33387 -0.32720 -0.31621 -0.31485 -0.30140 -0.29993 -0.29271 -0.27944 -0.27715 -0.27079 -0.26786 -0.19212 -0.18356 -0.00714 0.06974 0.08141 0.08667 0.09254 0.09665 0.09963 0.11172 0.11789 0.12813 0.13252 0.14246 0.15409 0.15768 0.16088 0.16807 0.17486 0.17812 0.18008 0.18432 0.18731 0.19805 0.20669 0.21186 0.21512 0.21996 0.23441 0.24315 0.24507 0.25346 0.25674 0.26377 0.27040 0.28069 0.28402 0.28887 0.30072 0.30949 0.31770 0.32459 0.33303 0.34238 0.35968 0.36432 0.36648 0.37977 0.39458 0.40241 0.41202 0.43672 0.44250 0.46228 0.46969 0.48212 0.49487 0.50848 0.51436 0.52921 0.53354 0.56284 0.58934 0.63787 0.71094 0.72625 0.73258 0.82453 0.83061 0.85936 0.87942 0.89204 0.91126 0.92629 0.94704 0.96734 0.97680 0.98751 0.99908 1.00353 1.01449 1.03868 1.06858 1.08324 1.08686 1.09995 1.10765 1.13250 1.14817 1.16195 1.17263 1.18890 1.20343 1.21389 1.23513 1.28137 1.36164 1.38012 1.46821 1.55985 1.69946 22.43335 22.49430 22.54368 22.56379 22.60024 22.61093 22.64564 22.65254 22.68040 22.69843 31.52884 41.57676 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 O 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 -0.288637 -0.149034 -0.451504 -0.452358 -0.351097 -0.357805 0.223174 -0.502771 -0.374737 -0.339591 -0.355647 -0.696910 0.253988 0.230008 0.230921 0.220524 0.221230 0.230828 0.223884 0.228311 0.221482 0.219216 0.207978 0.221729 0.179525 0.179696 0.196856 0.198444 0.216253 0.207713 0.208330 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.288637 -0.149034 0.000554 -0.000163 0.132900 0.093641 0.223174 -0.062073 0.054970 0.019631 0.039653 -0.064615 0.00000 8.41263245e-01 -1.54314526e+00 9.25423468e-02 1.49013008e+02 -3.90134978e+00 1.11785117e+02 7.68852469e-01 -2.35119471e-01 8.84998242e+01 -13.1100 -7.5030 0.0003 0.0005 0.0006 9.8142 29.5073 45.4141 62.6059 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 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 29.3267 44.7859 62.5151 68.1114 98.5588 118.7066 138.9002 167.8373 217.8934 225.2399 233.7874 237.9567 287.8628 384.0848 432.4035 522.7708 551.3579 573.2289 680.0906 722.4445 754.4010 771.2485 841.1377 851.1533 863.3801 893.6710 911.3237 917.1866 947.8981 954.1543 987.0354 1020.0576 1058.5322 1073.0744 1077.3732 1098.2386 1111.2797 1120.3257 1153.8168 1162.0282 1178.5409 1196.6460 1216.5307 1230.7446 1240.7653 1256.0467 1282.0311 1288.9745 1292.6403 1300.9772 1311.2873 1327.8667 1335.0920 1339.7111 1356.6143 1389.3512 1392.4979 1440.5415 1462.9153 1467.3488 1468.6191 1472.7304 1477.4367 1478.7205 1487.4930 1488.2304 1498.2913 1582.0696 2946.0716 2951.6192 2952.8043 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