Gaussian 09 GINC-KIMIK2027 CBGUSER 000099448 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.19609999999994 0 1 AuxInfo=1/0/N:9,12,7,5,4,6,14,13,8,11,10,3,2,1/CRV:7.3,8.3,10.3,11.3,12.2,13.2/rA:32SN2N2CCCCCCC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s3s10;s11;s2;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4757.inp" -scrdir="/scratch/" chk=000099448.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099448 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 32 14 14 12 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 31.9720718 14.0030740 14.0030740 12.0000000 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 0 2 2 0 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 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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 12 13 13 14 8 10 10 13 11 14 5 6 15 16 7 17 18 8 19 20 9 21 22 23 24 25 26 27 11 12 28 29 30 14 31 32 1.8158 1.7663 1.3545 1.3478 1.3479 1.3479 1.5303 1.5319 1.0966 1.0967 1.5302 1.097 1.0972 1.5262 1.0973 1.0974 1.5208 1.0966 1.0965 1.0952 1.0954 1.0945 1.0946 1.0944 1.3856 1.4916 1.0946 1.0958 1.0947 1.3775 1.083 1.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 11 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 1 1 1 6 6 23 7 7 7 25 25 26 1 1 2 3 3 10 11 11 11 28 28 29 2 2 14 3 3 13 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 10 13 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 2 11 11 10 12 12 28 29 30 29 30 30 14 31 31 13 32 32 99.8407 116.6325 116.0635 111.2407 109.5377 109.4003 109.7435 109.6344 107.195 113.3502 109.3977 109.1137 109.0847 108.9375 106.744 110.936 109.1162 109.1896 110.1409 109.9857 107.3947 113.5564 109.3229 109.3067 108.6444 108.9689 106.8212 110.6897 109.6274 109.1362 108.8789 110.0572 108.4149 110.8525 110.8866 110.3498 108.3005 108.1859 108.1689 116.3956 122.7321 120.8722 122.4914 115.6267 121.8819 110.8923 110.7624 110.8803 107.2644 109.6606 107.2481 121.9727 116.1059 121.9214 121.9677 116.1042 121.9281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 13 13 10 10 14 14 11 11 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 2 2 3 3 3 10 10 10 2 2 31 31 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 13 13 13 13 8 8 8 10 10 10 10 13 13 11 11 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 14 14 14 14 6 23 24 2 11 1 11 14 31 10 12 13 32 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 3 12 3 12 28 29 30 28 29 30 3 32 3 32 -179.9971 59.8775 -58.7259 -30.0155 150.0015 179.9967 -0.0199 0.0217 -179.9887 0.0076 -179.9967 -0.006 179.9927 -179.0229 59.0003 -57.4408 59.4767 -62.5001 -178.9412 -57.7516 -179.7284 63.8305 178.5551 -59.9255 57.1808 -60.0646 61.4549 178.5612 57.4208 178.9402 -63.9535 177.0588 55.562 -61.039 -60.79 177.7132 61.1122 55.3781 -66.1187 177.2803 179.7364 -59.6916 59.011 58.8199 179.3919 -61.9055 -59.3582 61.2138 179.9164 60.0707 -60.2604 179.9047 -178.0544 61.6145 -58.2204 -62.0192 177.6497 57.8148 179.9879 -0.0075 0.0056 -179.9898 -118.9311 0.0447 118.9925 61.0646 -179.9595 -61.0118 -0.0091 179.9923 -179.998 0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 7750 NPrTT= 38022 LenC2= 6597 LenP2D= 20949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.28D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00334 0.00353 0.00368 0.00419 0.00483 0.00819 0.01096 0.01673 0.02070 0.02284 0.02368 0.02380 0.02386 0.02954 0.03478 0.03508 0.03546 0.03666 0.04805 0.04818 0.04842 0.04870 0.04892 0.05057 0.05543 0.05603 0.07189 0.07419 0.08127 0.08360 0.08427 0.08428 0.10191 0.12134 0.12232 0.12264 0.12274 0.13695 0.14760 0.15899 0.16000 0.16000 0.16002 0.16007 0.16105 0.16215 0.18301 0.21095 0.21905 0.21923 0.21960 0.22116 0.22454 0.23677 0.24802 0.25193 0.25448 0.27870 0.29235 0.29385 0.29430 0.29516 0.30432 0.32667 0.33591 0.33983 0.33999 0.34007 0.34024 0.34050 0.34058 0.34068 0.34147 0.34161 0.34210 0.34276 0.34290 0.34300 0.34311 0.34582 0.34845 0.35638 0.35754 0.41969 0.47578 0.48977 0.51124 0.55373 0.58135 RFO step: Lambda=-3.42453190D-07. 1 2 3 0.00144925 0.00000177 0.00000000 0.00000112 0.00000049 0.00000049 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 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 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 3.59263 3.44665 2.56631 2.58300 2.57667 2.59095 2.92078 2.92566 2.09706 2.09707 2.92124 2.09763 2.09765 2.90353 2.09430 2.09410 2.91753 2.09615 2.09607 2.08200 2.08196 2.09081 2.09082 2.08905 2.71863 2.84842 2.09148 2.07965 2.09140 2.66246 2.06878 2.06768 1.75807 2.04347 2.05945 1.96791 1.90781 1.90744 1.91002 1.91032 1.85704 1.97487 1.90913 1.90877 1.90644 1.90572 1.85508 1.94560 1.90778 1.90853 1.91865 1.91742 1.86403 1.97081 1.90532 1.90564 1.91181 1.91202 1.85461 1.90165 1.86855 1.87019 1.96459 1.96391 1.89026 1.93751 1.93741 1.94593 1.87801 1.88111 1.88108 2.07872 2.07046 2.13400 2.08873 2.06360 2.13086 1.93988 1.90803 1.94123 1.90618 1.86155 1.90610 2.11924 2.03645 2.12749 2.12148 2.03705 2.12466 3.11840 0.98927 -1.03550 0.00223 -3.13947 -3.14041 0.00129 -0.00040 3.14052 0.00075 -3.14107 0.00010 -3.14074 3.14048 1.01083 -1.01425 1.01192 -1.11773 3.14038 -1.01402 3.13951 1.11443 3.13733 -1.02121 1.01373 -1.01854 1.10611 3.14104 1.01028 3.13493 -1.11333 3.13977 1.00874 -1.01190 -1.01227 3.13989 1.11925 1.00960 -1.12142 3.14112 3.13842 -1.07488 1.06692 1.02008 3.08996 -1.05142 -1.02632 1.04356 -3.09782 1.04306 -1.04497 3.14069 -3.11275 1.08240 -1.01512 -1.08487 3.11028 1.01276 3.14019 -0.00116 -0.00151 3.14032 -2.09962 0.00589 2.11215 1.04174 -3.13594 -1.02968 -0.00030 3.14051 -3.14119 -0.00039 0.00000 -0.00006 0.00013 0.00009 -0.00004 0.00019 0.00003 0.00006 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00003 0.00004 0.00001 0.00002 -0.00003 0.00005 0.00001 0.00001 0.00003 0.00015 0.00007 0.00000 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00001 -0.00003 -0.00004 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00007 0.00002 0.00004 -0.00007 0.00007 0.00000 -0.00005 -0.00004 0.00001 0.00001 0.00001 -0.00005 0.00005 -0.00002 -0.00003 0.00005 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00026 -0.00011 -0.00007 0.00007 -0.00007 0.00011 -0.00002 0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00012 0.00004 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00006 0.00001 0.00001 0.00001 0.00018 0.00006 -0.00001 0.00004 -0.00001 -0.00006 0.00001 0.00002 -0.00029 0.00007 -0.00001 -0.00006 -0.00001 0.00002 0.00005 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00005 0.00004 0.00013 -0.00015 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00006 -0.00002 -0.00003 0.00007 -0.00018 0.00010 0.00004 0.00004 -0.00005 0.00000 -0.00001 -0.00002 -0.00016 0.00020 -0.00003 -0.00002 -0.00003 0.00004 0.00007 0.00007 -0.00002 -0.00008 0.00004 -0.00009 -0.00007 -0.00009 0.00015 0.00005 -0.00009 0.00004 0.00015 0.00004 -0.00005 -0.00129 -0.00131 0.00001 0.00002 0.00013 0.00021 0.00008 -0.00013 0.00008 -0.00022 0.00012 0.00012 0.00013 0.00010 0.00010 0.00011 0.00009 0.00009 0.00009 0.00009 0.00023 0.00023 0.00008 0.00022 0.00022 0.00011 0.00026 0.00026 0.00025 0.00026 0.00027 0.00025 0.00026 0.00027 0.00025 0.00026 0.00027 -0.00006 -0.00001 0.00005 -0.00010 -0.00005 0.00001 -0.00008 -0.00003 0.00003 0.00017 0.00011 0.00014 0.00017 0.00011 0.00015 0.00014 0.00009 0.00012 -0.00011 0.00010 -0.00013 0.00008 -0.00012 -0.00013 -0.00021 -0.00033 -0.00033 -0.00042 -0.00020 0.00012 -0.00027 0.00004 0.00025 -0.00020 0.00011 0.00025 -0.00021 0.00036 0.00009 0.00016 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00005 -0.00003 0.00007 0.00004 0.00001 0.00002 -0.00015 0.00011 0.00000 0.00001 0.00005 0.00031 0.00008 -0.00003 0.00006 0.00001 -0.00022 -0.00002 0.00001 0.00035 0.00020 0.00006 -0.00014 0.00004 0.00004 -0.00006 0.00005 0.00008 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00003 -0.00020 -0.00010 -0.00020 0.00015 0.00036 0.00000 0.00009 -0.00004 0.00001 -0.00002 -0.00007 0.00003 0.00026 0.00003 -0.00043 -0.00008 0.00010 0.00010 0.00006 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00037 0.00001 -0.00038 0.00022 0.00020 -0.00041 0.00040 -0.00010 -0.00026 -0.00026 0.00028 -0.00006 0.00006 -0.00036 0.00031 -0.00014 -0.00024 0.00039 0.00182 0.00175 0.00183 -0.00032 0.00131 0.00129 -0.00040 0.00004 0.00082 -0.00040 -0.00063 0.00005 -0.00044 0.00132 0.00131 0.00128 0.00147 0.00146 0.00142 0.00132 0.00131 0.00128 0.00032 0.00031 0.00014 0.00024 0.00022 0.00005 0.00033 0.00032 0.00014 -0.00012 -0.00012 -0.00014 -0.00011 -0.00011 -0.00014 -0.00010 -0.00010 -0.00012 -0.00015 0.00000 0.00014 0.00001 0.00016 0.00030 -0.00029 -0.00014 0.00000 0.00081 0.00077 0.00082 0.00080 0.00075 0.00081 0.00079 0.00074 0.00080 -0.00109 -0.00085 0.00060 0.00084 -0.00140 -0.00153 -0.00184 -0.00163 -0.00177 -0.00208 0.00014 0.00066 -0.00068 -0.00016 0.00051 -0.00031 0.00004 0.00032 -0.00028 0.00047 0.00007 0.00020 0.00000 0.00000 0.00004 0.00002 0.00002 -0.00007 0.00001 0.00006 0.00006 0.00002 0.00003 -0.00014 0.00017 0.00001 0.00002 0.00006 0.00048 0.00015 -0.00004 0.00011 -0.00001 -0.00028 -0.00001 0.00003 0.00006 0.00027 0.00005 -0.00021 0.00004 0.00006 -0.00001 0.00005 0.00009 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00017 -0.00015 -0.00015 0.00028 0.00021 0.00000 0.00010 -0.00004 0.00003 -0.00003 -0.00007 0.00002 0.00032 0.00000 -0.00045 -0.00001 -0.00008 0.00020 0.00011 0.00003 -0.00009 0.00001 -0.00002 -0.00003 0.00021 0.00021 -0.00041 0.00020 0.00017 -0.00037 0.00047 -0.00003 -0.00029 -0.00034 0.00032 -0.00015 -0.00001 -0.00045 0.00046 -0.00010 -0.00034 0.00043 0.00196 0.00179 0.00178 -0.00161 0.00001 0.00130 -0.00038 0.00018 0.00103 -0.00032 -0.00075 0.00013 -0.00066 0.00144 0.00143 0.00140 0.00157 0.00156 0.00153 0.00141 0.00140 0.00137 0.00042 0.00055 0.00037 0.00031 0.00044 0.00027 0.00044 0.00057 0.00040 0.00013 0.00014 0.00013 0.00014 0.00014 0.00013 0.00016 0.00016 0.00015 -0.00021 0.00000 0.00020 -0.00009 0.00012 0.00031 -0.00038 -0.00017 0.00003 0.00098 0.00088 0.00096 0.00097 0.00087 0.00095 0.00093 0.00083 0.00091 -0.00121 -0.00076 0.00047 0.00092 -0.00152 -0.00166 -0.00205 -0.00196 -0.00211 -0.00249 -0.00005 0.00078 -0.00095 -0.00012 3.59314 3.44634 2.56634 2.58332 2.57640 2.59142 2.92085 2.92585 2.09706 2.09706 2.92128 2.09765 2.09767 2.90346 2.09431 2.09415 2.91760 2.09617 2.09610 2.08186 2.08214 2.09082 2.09085 2.08911 2.71912 2.84856 2.09145 2.07975 2.09139 2.66218 2.06877 2.06770 1.75813 2.04373 2.05951 1.96770 1.90784 1.90750 1.91001 1.91037 1.85713 1.97487 1.90913 1.90877 1.90645 1.90569 1.85511 1.94542 1.90763 1.90838 1.91893 1.91763 1.86403 1.97091 1.90528 1.90567 1.91178 1.91195 1.85463 1.90197 1.86855 1.86974 1.96458 1.96382 1.89047 1.93761 1.93744 1.94584 1.87801 1.88109 1.88104 2.07893 2.07067 2.13359 2.08893 2.06377 2.13048 1.94035 1.90801 1.94095 1.90584 1.86188 1.90595 2.11923 2.03600 2.12796 2.12138 2.03671 2.12509 3.12037 0.99106 -1.03372 0.00061 -3.13946 -3.13911 0.00091 -0.00022 3.14155 0.00043 3.14136 0.00023 -3.14140 -3.14126 1.01227 -1.01284 1.01349 -1.11617 -3.14128 -1.01261 3.14091 1.11581 3.13775 -1.02066 1.01410 -1.01823 1.10655 3.14131 1.01072 3.13550 -1.11293 3.13990 1.00888 -1.01177 -1.01213 3.14004 1.11938 1.00976 -1.12126 3.14127 3.13821 -1.07489 1.06711 1.01999 3.09008 -1.05111 -1.02670 1.04339 -3.09779 1.04404 -1.04409 -3.14153 -3.11178 1.08327 -1.01417 -1.08395 3.11111 1.01367 3.13898 -0.00192 -0.00104 3.14124 -2.10114 0.00422 2.11010 1.03977 -3.13805 -1.03217 -0.00036 3.14128 3.14104 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000031 0.005137 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.861473e-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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 12 13 13 14 8 10 10 13 11 14 5 6 15 16 7 17 18 8 19 20 9 21 22 23 24 25 26 27 11 12 28 29 30 14 31 32 1.9011 1.8239 1.358 1.3669 1.3635 1.3711 1.5456 1.5482 1.1097 1.1097 1.5459 1.11 1.11 1.5365 1.1083 1.1081 1.5439 1.1092 1.1092 1.1017 1.1017 1.1064 1.1064 1.1055 1.4386 1.5073 1.1068 1.1005 1.1067 1.4089 1.0947 1.0942 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 8 10 11 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 1 1 1 6 6 23 7 7 7 25 25 26 1 1 2 3 3 10 11 11 11 28 28 29 2 2 14 3 3 13 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 10 13 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 25 26 27 26 27 27 2 11 11 10 12 12 28 29 30 29 30 30 14 31 31 13 32 32 100.7301 117.082 117.998 112.7528 109.3094 109.2882 109.4363 109.4534 106.4007 113.1517 109.3848 109.3644 109.2311 109.1895 106.2884 111.4745 109.3079 109.3508 109.9305 109.86 106.8008 112.9188 109.1669 109.1851 109.5387 109.5506 106.2613 108.9564 107.0601 107.154 112.5628 112.5235 108.3041 111.011 111.0057 111.4933 107.6019 107.7798 107.7778 119.1021 118.6287 122.2692 119.6754 118.2354 122.0891 111.1472 109.3222 111.2244 109.2161 106.6591 109.2116 121.4237 116.6798 121.8965 121.5516 116.7141 121.7342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 13 13 10 10 14 14 11 11 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 2 2 3 3 3 10 10 10 2 2 31 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 13 13 13 8 8 8 10 10 10 10 13 13 11 11 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 14 14 14 6 23 24 2 11 1 11 14 31 10 12 13 32 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 3 12 3 12 28 29 30 28 29 30 3 32 3 178.6712 56.6808 -59.3297 0.1276 -179.8783 -179.9324 0.0738 -0.023 179.9387 0.043 180.0298 0.0059 -179.9513 -180.0636 57.9166 -58.112 57.9788 -64.041 -180.0696 -58.0993 179.8809 63.8523 179.7558 -58.5108 58.0822 -58.3582 63.3752 179.9682 57.8847 179.6181 -63.7889 179.8955 57.7967 -57.9775 -57.9987 179.9025 64.1282 57.846 -64.2528 179.973 179.8182 -61.5863 61.13 58.4462 177.0417 -60.242 -58.8038 59.7917 -177.492 59.7629 -59.8726 -180.0517 -178.3475 62.0171 -58.162 -62.1587 178.2058 58.0267 179.9196 -0.0667 -0.0866 179.9272 -120.2994 0.3372 121.0174 59.6871 -179.6763 -58.9962 -0.0173 179.9377 180.023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.19609999999994 AuxInfo=1/0/N:9,12,7,5,4,6,14,13,8,11,10,3,2,1/CRV:7.3,8.3,10.3,11.3,12.2,13.2/rA:32SN2N2CCCCCCC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s3s10;s11;s2;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.661188 0.000000 4.033740 2.804797 0.000000 4.143064 5.154088 7.528842 0.000000 5.278935 6.611416 8.923010 1.530348 0.000000 2.754001 4.344447 6.481291 1.531878 2.527299 0.000000 6.642865 7.637689 10.069807 2.557276 1.530172 3.907589 0.000000 1.815772 2.844263 5.055760 2.519281 3.880367 1.526204 5.076012 0.000000 7.827910 9.042561 11.435328 3.919470 2.552335 5.078604 1.520826 6.396820 0.000000 1.766317 1.354533 2.396467 5.255865 6.605199 4.134712 7.812111 2.741021 9.134069 0.000000 2.772444 2.383433 1.347859 6.521705 7.837485 5.344640 9.074781 4.019533 10.378436 1.385599 0.000000 3.136174 3.758889 2.404327 7.098015 8.252000 5.765962 9.598152 4.699415 10.790110 2.515568 1.491628 0.000000 3.911046 1.347775 2.383347 6.351718 7.844319 5.652019 8.775647 4.138034 10.220117 2.299559 2.669726 4.161091 0.000000 4.450816 2.383316 1.347878 7.425447 8.897769 6.580822 9.907786 5.069937 11.336517 2.684710 2.286906 3.635237 1.377509 0.000000 4.447180 5.217949 7.466645 1.096596 2.160311 2.164282 2.799056 2.760418 4.229938 5.355086 6.541324 7.144672 6.310084 7.336679 0.000000 4.435483 4.975215 7.575816 1.096691 2.158624 2.162960 2.783591 2.737664 4.188764 5.331388 6.675024 7.434847 6.100756 7.297278 1.765306 0.000000 5.376392 7.004418 9.080595 2.158850 1.097039 2.754714 2.154681 4.176425 2.800181 6.809832 7.934180 8.170363 8.258081 9.197739 2.503054 3.063418 0.000000 5.348704 6.814258 9.155963 2.155351 1.097233 2.737940 2.152932 4.148342 2.756246 6.776198 8.028596 8.406525 8.089287 9.154470 3.062111 2.505803 1.760960 0.000000 2.935083 4.915164 6.689424 2.156799 2.758370 1.097332 4.192121 2.164895 5.211024 4.448759 5.479588 5.644415 6.205635 6.973014 2.496549 3.064299 2.530314 3.073670 0.000000 2.937562 4.689586 6.840793 2.157822 2.737558 1.097440 4.168235 2.163006 5.155968 4.448779 5.665309 6.027845 6.026824 6.964568 3.065904 2.512689 3.062513 2.489272 1.768769 0.000000 6.816751 7.498007 10.084376 2.765581 2.157429 4.184878 1.096624 5.170918 2.140526 7.845517 9.167429 9.834293 8.573323 9.789608 3.095366 2.540340 3.059424 2.517340 4.713925 4.360981 0.000000 6.870196 7.724541 10.065734 2.807696 2.157123 4.221738 1.096491 5.235466 2.144600 7.919134 9.128416 9.667797 8.791319 9.886562 2.603115 3.139897 2.485539 3.057877 4.394956 4.725265 1.760914 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3.096488 2.535051 1.776367 0.000000 2.961091 4.920198 6.911399 2.181688 2.807190 1.108257 4.248940 2.179433 5.270584 4.544579 5.702038 5.928375 6.270275 7.142097 2.534605 3.097621 2.577634 3.134208 0.000000 2.963347 4.897857 6.889684 2.182162 2.804437 1.108148 4.248038 2.178447 5.267314 4.528921 5.686405 5.921102 6.243102 7.115402 3.097764 2.538240 3.127020 2.575991 1.779378 0.000000 6.948484 7.750076 10.402494 2.805222 2.178533 4.248058 1.109234 5.242176 2.181628 8.054498 9.446315 10.056186 8.893923 10.148669 3.128824 2.577617 3.093715 2.533311 4.781881 4.440000 0.000000 6.949005 7.769166 10.420740 2.806911 2.178739 4.248620 1.109192 5.245526 2.181749 8.066668 9.458665 10.061967 8.918713 10.172479 2.578803 3.132552 2.533330 3.093474 4.438499 4.781558 1.774754 0.000000 2.461129 2.726380 5.238691 2.845430 4.283327 2.207640 5.317162 1.101745 6.717425 2.969990 4.356482 5.207745 3.971298 5.069307 3.172751 2.618730 4.815809 4.470448 3.114394 2.551421 5.196320 5.497889 0.000000 2.462450 2.765703 5.269693 2.841231 4.282760 2.207141 5.314158 1.101728 6.717163 2.996249 4.380257 5.220764 4.013050 5.107488 2.617760 3.161058 4.475929 4.813739 2.554788 3.113424 5.488044 5.196558 1.786078 0.000000 8.047473 9.521133 11.929726 4.282778 2.842124 5.309172 2.198333 6.694399 1.106408 9.512816 10.795276 11.085718 10.792212 11.921285 4.473036 4.813194 2.616446 3.162789 5.194070 5.486881 3.108277 2.548570 7.104506 6.877814 0.000000 8.048034 9.505903 11.914393 4.282182 2.842901 5.309675 2.198270 6.692439 1.106416 9.503171 10.785238 11.081550 10.771922 11.901308 4.813373 4.469947 3.166449 2.615301 5.493328 5.191290 2.547412 3.108283 6.872837 7.102440 1.785682 0.000000 8.897810 10.004372 12.594121 4.777733 3.538586 6.092155 2.203714 7.325660 1.105477 10.194543 11.553613 12.011590 11.194789 12.424560 4.935852 4.935838 3.818528 3.817400 6.259702 6.257704 2.529493 2.528802 7.497672 7.495875 1.786952 1.786935 0.000000 3.031981 4.185875 3.204808 7.158212 8.184314 5.689526 9.619078 4.855576 10.714723 2.900787 2.168092 1.106765 4.767447 4.373693 7.559969 7.345103 8.238307 8.043147 5.768997 5.484939 9.757085 9.919983 5.056824 5.369639 10.798426 10.649263 11.707890 0.000000 4.224782 4.589643 2.521792 8.448037 9.579065 7.022560 10.977432 5.995704 12.141747 3.470246 2.140290 1.100502 4.736906 3.890762 8.670864 8.663039 9.575140 9.569314 7.017450 7.009363 11.141441 11.148151 6.224188 6.237991 12.180709 12.175642 13.111568 1.799388 0.000000 3.024027 4.183395 3.209773 7.159433 8.192454 5.692784 9.624745 4.849606 10.725649 2.897472 2.169026 1.106722 4.768130 4.377493 7.346014 7.554459 8.056457 8.248300 5.495849 5.772730 9.919768 9.762562 5.352177 5.056331 10.664512 10.810680 11.716899 1.775401 1.799302 0.000000 4.853334 2.100130 3.422987 6.772659 8.315975 6.250486 9.096064 4.735709 10.612348 3.304284 3.843132 5.350435 1.094750 2.193965 6.542723 6.506263 8.736072 8.708283 6.793000 6.763088 8.895693 8.925172 4.317417 4.361698 10.976542 10.952537 11.229521 5.840156 5.811597 5.840911 0.000000 5.636963 3.416344 2.103764 8.703524 10.198778 7.831321 11.190315 6.314886 12.651214 3.813832 3.320137 4.568176 2.191785 1.094167 8.588291 8.555951 10.497022 10.470563 8.211106 8.181783 11.072505 11.099728 6.057814 6.097804 12.928444 12.905312 13.377084 5.250109 4.527420 5.255701 2.562872 0.000000 1.8294979 0.1722227 0.1585130 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= 176 176 176 176 176 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 38022 LenC2= 6535 LenP2D= 20597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.57D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -936.373756706297 -936.457403467523 -0.083646761226 -936.661145823204 -0.203742355681 -936.663858754360 -0.002712931155 -936.687816320081 -0.023957565722 -936.688475769193 -0.000659449112 -936.688532101687 -0.000056332494 -936.688543019853 -0.000010918165 -936.688544480548 -0.000001460695 -936.688637794464 -0.000093313916 -936.688637814009 -0.000000019545 -936.688637820372 -0.000000006363 -936.688637942217 -0.000000121844 -936.688637951615 -0.000000009398 -936.688637951884 -0.000000000269 -936.688637951897 -0.000000000013 -936.688637951903 -0.000000000005 -936.688637952 17 9.338412297767e+02 -4.073694694970e+03 1.264962235169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.01187306e-01 3.25673239e-01 2.26283349e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 7 7 6 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 0.000681556 -0.035763431 -0.006614824 -0.008419899 0.005994034 -0.001354777 0.009910010 -0.000162229 0.002835927 -0.001561350 -0.004565399 -0.001853150 -0.001954070 0.003265873 0.000885472 0.002346707 -0.000566488 0.002232045 0.002750339 0.001260135 0.000349007 -0.020716109 0.016624598 0.000058503 -0.002714429 -0.000517227 0.000232550 -0.014294909 0.024980972 -0.006822540 0.023657590 -0.033890349 0.007338856 0.004626328 -0.007435180 0.001730618 -0.016047574 0.017244411 -0.005189449 0.025135012 0.006136906 0.005590941 0.001075609 0.002931031 0.007500682 0.000707927 0.007108413 -0.003541083 -0.000569081 -0.007322259 0.003635035 -0.000774737 -0.002911965 -0.007584170 -0.000851583 -0.006598755 0.002744918 -0.000553110 -0.002578112 -0.006304332 0.002295777 0.007415033 -0.003056786 0.001717858 0.003074883 0.007523528 0.004065563 0.003535813 -0.001090677 0.002923302 0.001921212 0.004732443 -0.002380258 -0.006686649 0.003069702 -0.001910908 -0.002302906 -0.006914604 -0.006747419 0.003251377 0.001303839 -0.004910917 -0.006194712 -0.004218039 0.004223862 0.003061312 0.000534101 -0.007384326 -0.004947320 0.001537759 -0.000000998 0.008534807 -0.000609703 0.005674238 0.006102173 0.001318208 0.035763431 0.008771341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -936.704271328324 -936.704297794013 -0.000026465688 -936.704297510884 0.000000283128 -936.704298095103 -0.000000584219 -936.704298152729 -0.000000057626 -936.704298163841 -0.000000011112 -936.704298163892 -0.000000000051 -936.704298163975 -0.000000000083 -936.704298163986 -0.000000000011 -936.704298164 9 9.328499255364e+02 -4.036067226427e+03 1.246788651930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -88.093655 -14.018033 -14.014921 -9.974309 -9.961136 -9.948425 -9.942502 -9.925262 -9.902107 -9.895426 -9.895285 -9.890684 -9.890494 -9.880984 -7.695019 -5.718126 -5.712668 -5.705052 -0.907797 -0.838176 -0.752662 -0.732193 -0.708048 -0.675755 -0.650965 -0.630128 -0.586436 -0.569873 -0.550646 -0.524204 -0.515242 -0.477969 -0.450599 -0.432978 -0.418111 -0.406029 -0.398776 -0.390329 -0.383266 -0.363195 -0.361293 -0.354782 -0.351433 -0.346061 -0.339358 -0.319707 -0.311897 -0.297987 -0.288794 -0.287924 -0.286272 -0.277392 -0.273093 -0.260274 -0.246021 -0.200009 -0.199427 -0.081226 -0.057542 -0.002233 0.030896 0.065447 0.084968 0.089350 0.102538 0.105431 0.110135 0.125188 0.134299 0.140428 0.140795 0.142108 0.149588 0.153824 0.168331 0.172308 0.172880 0.177756 0.182421 0.183204 0.184883 0.189145 0.208291 0.208840 0.213302 0.230547 0.240322 0.241798 0.243755 0.252424 0.255100 0.266935 0.271579 0.277016 0.291328 0.292034 0.302365 0.305503 0.311474 0.319813 0.323706 0.335246 0.339865 0.350199 0.356642 0.358481 0.363111 0.373927 0.389234 0.397117 0.406311 0.423362 0.434562 0.446986 0.455648 0.462520 0.475645 0.484802 0.493848 0.500347 0.517771 0.524185 0.558041 0.572274 0.579773 0.610247 0.621342 0.630196 0.650772 0.679716 0.719791 0.739890 0.767462 0.809451 0.839280 0.854218 0.875140 0.884999 0.910778 0.917638 0.934621 0.961988 0.973750 0.993463 0.993883 1.009827 1.062984 1.065415 1.075799 1.082491 1.089555 1.098604 1.123929 1.137310 1.139952 1.150536 1.169012 1.176355 1.192445 1.234064 1.285271 1.308746 1.325385 1.345544 1.489305 1.544301 5.129520 5.172550 5.315960 7.480743 22.341794 22.387116 22.490875 22.563112 22.605220 22.609123 22.618291 22.642486 22.659869 22.668206 22.677673 31.473127 31.553688 191.742185 121.095961 22.045771 22.046235 15.955079 15.956101 15.955536 15.955493 15.956996 15.957821 15.958226 15.955234 15.959178 15.958059 15.957711 18.392332 17.452041 17.460776 17.471779 1.793334 2.099749 1.693966 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-2.9364 13.5526 0 -936.7042982 5.662E-9 6.264E-5 -2.207547,3.0115857,-0.8040388,2.3121523,0.0353903,0.3029356 C01 [X(C11H18N2S1)] -0.6933891 0.3004834 0.0166462 @ 0.000063341 0.000053605 -0.000017942 -0.000041272 0.000093141 -0.000015480 -0.000024254 -0.000197347 0.000022962 -0.000006091 0.000083570 -0.000008258 -0.000007144 -0.000016815 -0.000011281 0.000052256 -0.000052220 0.000015658 0.000015222 0.000002358 -0.000013087 0.000027818 0.000001800 -0.000083139 -0.000002641 -0.000018608 0.000006547 -0.000248337 -0.000177645 0.000074246 0.000249294 0.000077421 0.000061461 -0.000115786 -0.000051579 -0.000072080 0.000132909 0.000022362 -0.000041687 -0.000065095 0.000237466 -0.000049164 0.000005380 -0.000009211 0.000015679 -0.000006797 0.000008560 0.000000299 0.000000594 -0.000004773 0.000014031 0.000000641 -0.000012478 -0.000012723 -0.000010942 -0.000005391 -0.000004698 -0.000023341 -0.000011458 -0.000024770 0.000002899 0.000013300 -0.000004911 -0.000004190 -0.000001476 0.000021310 -0.000037138 -0.000012898 0.000019268 0.000008956 0.000010331 0.000055742 -0.000010588 -0.000008904 0.000006750 -0.000001253 -0.000010725 -0.000013107 -0.000018448 0.000015434 -0.000003155 0.000029340 -0.000027778 -0.000004914 0.000032041 -0.000006346 -0.000034175 0.000017214 0.000028463 0.000024538 -0.000048574 0.000003684 0.000042178 0.000033985 -0.000025844 0.000033904 192.19609999999994 AuxInfo=1/0/N:9,12,7,5,4,6,14,13,8,11,10,3,2,1/CRV:7.3,8.3,10.3,11.3,12.2,13.2/rA:32SN2N2CCCCCCC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s3s10;s11;s2;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000099448 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H18N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.19609999999994 0 1 AuxInfo=1/0/N:9,12,7,5,4,6,14,13,8,11,10,3,2,1/CRV:7.3,8.3,10.3,11.3,12.2,13.2/rA:32SN2N2CCCCCCC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s3s10;s11;s2;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5258.inp" -scrdir="/scratch/" chk=000099448-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 000099448 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 32 14 14 12 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 31.9720718 14.0030740 14.0030740 12.0000000 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 0 2 2 0 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 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| 0.000259 0.000064 0.091439 0.030008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.822359e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 919.7243423775 184 420 184 57 57 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 32 32 32 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 0 192.19609999999994 AuxInfo=1/0/N:9,12,7,5,4,6,14,13,8,11,10,3,2,1/CRV:7.3,8.3,10.3,11.3,12.2,13.2/rA:32SN2N2CCCCCCC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s3s10;s11;s2;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.753212 0.000000 4.084744 2.838980 0.000000 4.229944 5.293188 7.817758 0.000000 5.377112 6.782677 9.198363 1.545612 0.000000 2.805873 4.450986 6.668245 1.548190 2.576187 0.000000 6.753375 7.806883 10.392398 2.580183 1.545851 3.961262 0.000000 1.901139 2.918976 5.277699 2.549382 3.935427 1.536483 5.129546 0.000000 7.950185 9.247830 11.749405 3.958819 2.575285 5.151451 1.543893 6.473141 0.000000 1.823888 1.358031 2.423053 5.417599 6.777167 4.246920 7.997227 2.869157 9.333220 0.000000 2.812589 2.449510 1.363517 6.788668 8.087710 5.520585 9.366614 4.245174 10.659030 1.438639 0.000000 3.130068 3.830146 2.464924 7.357852 8.478645 5.923651 9.880370 4.929276 11.041363 2.577916 1.507318 0.000000 4.015167 1.366863 2.426207 6.557100 8.072803 5.802950 9.014123 4.267179 10.488775 2.324377 2.748402 4.255716 0.000000 4.542992 2.421036 1.371072 7.708501 9.183150 6.775642 10.227750 5.272673 11.665533 2.719690 2.343980 3.720774 1.408912 0.000000 4.538394 5.239367 7.857312 1.109714 2.180527 2.184433 2.809018 2.778436 4.248542 5.521825 6.917256 7.602203 6.426968 7.636718 0.000000 4.538746 5.214148 7.835148 1.109720 2.180256 2.184659 2.809634 2.774925 4.247721 5.506133 6.902007 7.595354 6.395801 7.607715 1.777179 0.000000 5.459660 7.102888 9.378309 2.181731 1.110020 2.803727 2.179950 4.229957 2.802614 6.969417 8.213938 8.481678 8.419072 9.460171 2.536945 3.096476 0.000000 5.461078 7.084322 9.360274 2.181475 1.110029 2.804953 2.179418 4.228053 2.800761 6.957565 8.201890 8.476811 8.395141 9.436882 3.096489 2.535051 1.776367 0.000000 2.961091 4.920198 6.911398 2.181688 2.807190 1.108257 4.248940 2.179432 5.270584 4.544579 5.702038 5.928375 6.270275 7.142097 2.534606 3.097621 2.577634 3.134208 0.000000 2.963348 4.897857 6.889684 2.182163 2.804436 1.108149 4.248037 2.178448 5.267313 4.528921 5.686406 5.921103 6.243103 7.115403 3.097764 2.538240 3.127019 2.575991 1.779378 0.000000 6.948484 7.750076 10.402493 2.805222 2.178532 4.248057 1.109234 5.242176 2.181627 8.054498 9.446315 10.056186 8.893923 10.148669 3.128824 2.577617 3.093714 2.533310 4.781880 4.440000 0.000000 6.949005 7.769166 10.420739 2.806911 2.178738 4.248620 1.109191 5.245525 2.181749 8.066668 9.458665 10.061967 8.918714 10.172479 2.578803 3.132553 2.533330 3.093473 4.438498 4.781558 1.774754 0.000000 2.461129 2.726380 5.238690 2.845430 4.283327 2.207641 5.317162 1.101745 6.717425 2.969991 4.356482 5.207745 3.971298 5.069307 3.172751 2.618729 4.815809 4.470449 3.114394 2.551422 5.196319 5.497889 0.000000 2.462450 2.765703 5.269692 2.841231 4.282760 2.207141 5.314158 1.101728 6.717163 2.996249 4.380257 5.220764 4.013049 5.107488 2.617760 3.161058 4.475929 4.813739 2.554788 3.113425 5.488044 5.196558 1.786078 0.000000 8.047474 9.521133 11.929726 4.282779 2.842124 5.309172 2.198333 6.694398 1.106408 9.512816 10.795276 11.085718 10.792213 11.921286 4.473037 4.813195 2.616446 3.162789 5.194070 5.486881 3.108277 2.548571 7.104506 6.877815 0.000000 8.048035 9.505903 11.914392 4.282182 2.842901 5.309675 2.198271 6.692439 1.106416 9.503171 10.785239 11.081550 10.771922 11.901308 4.813373 4.469947 3.166449 2.615301 5.493328 5.191289 2.547412 3.108283 6.872838 7.102440 1.785682 0.000000 8.897811 10.004372 12.594120 4.777733 3.538586 6.092155 2.203714 7.325660 1.105477 10.194543 11.553614 12.011590 11.194789 12.424560 4.935852 4.935839 3.818528 3.817399 6.259702 6.257703 2.529493 2.528802 7.497672 7.495875 1.786952 1.786934 0.000000 3.031981 4.185875 3.204809 7.158212 8.184315 5.689526 9.619078 4.855577 10.714723 2.900787 2.168092 1.106765 4.767447 4.373693 7.559969 7.345103 8.238307 8.043148 5.768997 5.484939 9.757085 9.919983 5.056824 5.369639 10.798427 10.649263 11.707891 0.000000 4.224781 4.589643 2.521792 8.448037 9.579065 7.022560 10.977432 5.995704 12.141746 3.470246 2.140289 1.100501 4.736906 3.890762 8.670864 8.663039 9.575139 9.569314 7.017450 7.009363 11.141440 11.148150 6.224188 6.237991 12.180708 12.175641 13.111567 1.799388 0.000000 3.024026 4.183395 3.209772 7.159432 8.192454 5.692783 9.624744 4.849606 10.725649 2.897471 2.169026 1.106721 4.768130 4.377492 7.346014 7.554458 8.056457 8.248300 5.495848 5.772730 9.919767 9.762561 5.352177 5.056331 10.664512 10.810680 11.716898 1.775402 1.799302 0.000000 4.853334 2.100130 3.422987 6.772658 8.315975 6.250486 9.096064 4.735710 10.612348 3.304285 3.843132 5.350436 1.094750 2.193965 6.542723 6.506262 8.736072 8.708283 6.793000 6.763088 8.895693 8.925172 4.317417 4.361698 10.976542 10.952537 11.229521 5.840156 5.811597 5.840911 0.000000 5.636962 3.416344 2.103764 8.703523 10.198778 7.831321 11.190314 6.314886 12.651213 3.813832 3.320137 4.568177 2.191784 1.094167 8.588291 8.555950 10.497021 10.470563 8.211106 8.181784 11.072505 11.099728 6.057813 6.097804 12.928444 12.905311 13.377084 5.250109 4.527420 5.255700 2.562872 0.000000 C11H18N2S 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 0 192.19609999999994 AuxInfo=1/0/N:9,12,7,5,4,6,14,13,8,11,10,3,2,1/CRV:7.3,8.3,10.3,11.3,12.2,13.2/rA:32SN2N2CCCCCCC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s1s2;s3s10;s11;s2;s3s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8294977 0.1722227 0.1585130 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= 7750 NPrTT= 38022 LenC2= 6535 LenP2D= 20597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.57D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 174 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -936.402543645230 -936.459645296025 -0.057101650795 -936.655626119554 -0.195980823529 -936.654535151960 0.001090967594 -936.702719288817 -0.048184136857 -936.703868406880 -0.001149118063 -936.704020751622 -0.000152344742 -936.704049089401 -0.000028337779 -936.704051825688 -0.000002736287 -936.704291508916 -0.000239683228 -936.704291470049 0.000000038867 -936.704291547145 -0.000000077095 -936.704291702478 -0.000000155333 -936.704291716780 -0.000000014302 -936.704291717084 -0.000000000304 -936.704291717176 -0.000000000093 -936.704291717164 0.000000000012 -936.704291717 17 9.328499630929e+02 -4.036067298573e+03 1.246788701385e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023902. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.31D-15 1.01D-09 XBig12= 3.30D+02 1.06D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.31D-15 1.01D-09 XBig12= 1.42D+02 2.80D+00. 96 vectors produced by pass 2 Test12= 7.31D-15 1.01D-09 XBig12= 5.52D-01 7.95D-02. 95 vectors produced by pass 3 Test12= 7.31D-15 1.01D-09 XBig12= 2.14D-04 1.66D-03. 54 vectors produced by pass 4 Test12= 7.31D-15 1.01D-09 XBig12= 2.32D-08 1.46D-05. 9 vectors produced by pass 5 Test12= 7.31D-15 1.01D-09 XBig12= 1.84D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 7.31D-15 1.01D-09 XBig12= 3.71D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 448 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.332 -12.710 155.022 -0.582 -0.013 90.183 338.790 -33.697 315.223 -1.661 0.158 150.961 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1303.800S 2017-06-28T07:30:17.000+02:00 -88.09365 -14.01803 -14.01492 -9.97431 -9.96114 -9.94842 -9.94250 -9.92526 -9.90211 -9.89543 -9.89528 -9.89068 -9.89050 -9.88098 -7.69502 -5.71812 -5.71267 -5.70505 -0.90780 -0.83818 -0.75266 -0.73219 -0.70805 -0.67576 -0.65096 -0.63013 -0.58644 -0.56987 -0.55065 -0.52420 -0.51524 -0.47797 -0.45060 -0.43298 -0.41811 -0.40603 -0.39877 -0.39033 -0.38327 -0.36320 -0.36129 -0.35478 -0.35143 -0.34606 -0.33936 -0.31971 -0.31190 -0.29799 -0.28879 -0.28792 -0.28627 -0.27739 -0.27309 -0.26027 -0.24602 -0.20001 -0.19942 -0.08123 -0.05754 -0.00223 0.03089 0.06545 0.08497 0.08935 0.10254 0.10543 0.11013 0.12519 0.13430 0.14043 0.14080 0.14211 0.14958 0.15382 0.16833 0.17231 0.17288 0.17776 0.18242 0.18320 0.18488 0.18915 0.20829 0.20884 0.21330 0.23055 0.24032 0.24180 0.24375 0.25242 0.25510 0.26693 0.27159 0.27702 0.29133 0.29204 0.30236 0.30549 0.31147 0.31981 0.32370 0.33525 0.33987 0.35019 0.35666 0.35848 0.36311 0.37393 0.38925 0.39712 0.40631 0.42336 0.43456 0.44698 0.45565 0.46251 0.47564 0.48480 0.49385 0.50034 0.51777 0.52419 0.55803 0.57227 0.57977 0.61025 0.62135 0.63020 0.65076 0.67970 0.71979 0.73989 0.76746 0.80945 0.83927 0.85421 0.87513 0.88499 0.91078 0.91764 0.93462 0.96199 0.97375 0.99346 0.99388 1.00983 1.06298 1.06541 1.07580 1.08249 1.08954 1.09860 1.12393 1.13731 1.13995 1.15053 1.16901 1.17636 1.19245 1.23406 1.28525 1.30874 1.32540 1.34554 1.48931 1.54430 5.12954 5.17256 5.31596 7.48075 22.34180 22.38712 22.49088 22.56312 22.60522 22.60912 22.61829 22.64249 22.65987 22.66821 22.67767 31.47313 31.55369 191.74219 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 S N N C 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 0.183072 0.041695 -0.020514 -0.360899 -0.347581 -0.349439 -0.354913 -0.654505 -0.694248 -0.332304 0.239757 -0.763280 -0.279018 -0.295233 0.192204 0.192174 0.188673 0.188658 0.210737 0.211078 0.195296 0.195375 0.278944 0.277756 0.210254 0.210254 0.216724 0.241725 0.253964 0.241657 0.240301 0.241635 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 S N N C C C C C C C C C C C 0.183072 0.041695 -0.020514 0.023479 0.029750 0.072376 0.035757 -0.097805 -0.057016 -0.332304 0.239757 -0.025933 -0.038717 -0.053597 0.00000 6.98175603e-01 2.89704372e-01 -6.29433542e-04 2.21331823e+02 -1.27097256e+01 1.55022453e+02 -5.82179456e-01 -1.31597323e-02 9.01825936e+01 -13.4387 -0.0011 0.0012 0.0022 2.6538 8.3409 16.3958 33.4718 44.1722 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0394 33.3369 44.1513 59.5901 86.5035 108.9867 114.5811 119.5956 127.8499 138.1151 169.7702 223.4359 229.1581 256.5199 288.9148 379.3279 408.3366 447.0387 447.7488 455.1258 507.7731 558.2760 654.6784 697.9294 724.8793 737.3996 754.4732 782.4166 835.6188 846.0996 869.2389 890.5447 939.8225 953.6020 973.3697 1006.4166 1030.7372 1041.7124 1042.3975 1063.9129 1066.3795 1071.3378 1079.7725 1116.3151 1182.9751 1189.5100 1223.1232 1235.5104 1246.0557 1263.8971 1265.8704 1278.8078 1289.4441 1297.1198 1315.3034 1348.8878 1355.2642 1355.9554 1389.4365 1390.1468 1413.4179 1440.7929 1451.8866 1457.2173 1464.1504 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