Gaussian 09 GINC-KIMIK2075 CBGUSER 000266463 EM64L-G09RevD.01 3-Mar-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 235.60489999999987 0 1 AuxInfo=1/0/N:7,8,16,13,14,11,12,17,15,6,9,10,5,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,17.1/rA:36ClO1NNCCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s2s3s4;s9;s9;s11;s12;s4;s13s14;s1s15;s6;s6;s7;s7;s7;s8;s8;s8;s3;s11;s12;s4;s13;s14;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12695.inp" -scrdir="/scratch/" chk=000266463.chk nprocshared=4 mem=3GB #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 000266463 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 35 16 14 14 12 12 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 1 34.9688527 15.9949146 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 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 3 0 2 2 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 15 16 17 17 17 10 5 10 26 10 15 29 6 7 8 9 18 19 20 21 22 23 24 25 11 12 13 27 14 28 16 30 16 31 17 32 33 34 35 36 1.794 1.2265 1.504 1.396 1.0154 1.4354 1.4827 1.0233 1.5551 1.5367 1.536 1.5015 1.1164 1.1075 1.0956 1.0965 1.0976 1.0929 1.0952 1.1035 1.4042 1.4043 1.3975 1.0874 1.3967 1.0893 1.3984 1.0886 1.3985 1.0899 1.5282 1.1138 1.1201 1.0872 1.111 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 10 10 10 15 3 3 3 6 6 7 5 5 5 9 9 18 5 5 5 20 20 21 5 5 5 23 23 24 6 6 11 2 2 3 9 9 13 9 9 14 11 11 16 12 12 16 4 4 4 17 17 32 13 13 14 1 1 1 15 15 35 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 10 26 26 15 29 29 6 7 8 7 8 8 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 12 12 3 4 4 13 27 27 14 28 28 16 30 30 16 31 31 17 32 33 32 33 33 14 34 34 15 35 36 35 36 36 122.1155 117.0894 120.6994 115.7857 117.2785 113.084 109.4628 107.1074 109.155 111.354 109.3987 110.3124 114.0253 108.2442 108.8574 109.9518 110.5374 104.7915 112.1058 110.571 112.1886 106.896 108.0608 106.7276 111.85 111.7608 110.9674 107.8268 107.6309 106.5523 120.5061 120.1975 119.2942 123.8579 121.2581 114.817 120.1777 120.0394 119.7824 120.3062 120.1368 119.5562 120.3177 119.7889 119.8933 120.2182 119.5624 120.2194 113.4212 107.576 108.4278 111.0461 108.8023 107.3652 119.6813 120.1669 120.1512 109.2073 107.7386 107.9062 111.4431 112.0055 108.3878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 10 10 10 26 26 26 5 5 26 26 15 15 29 29 10 10 10 29 29 29 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 5 5 18 18 19 19 6 6 12 12 6 6 11 11 9 9 27 27 9 9 28 28 11 11 30 30 12 12 31 31 4 4 4 32 32 32 33 33 33 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 10 10 10 10 10 10 10 10 15 15 15 15 15 15 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 6 7 8 6 7 8 2 4 2 4 2 3 2 3 17 32 33 17 32 33 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 11 12 11 12 11 12 13 27 13 27 14 28 14 28 16 30 16 30 16 31 16 31 14 34 14 34 13 34 13 34 1 35 36 1 35 36 1 35 36 -58.8818 -179.7351 60.8319 117.5833 -3.27 -122.703 -5.9443 177.0055 177.7159 0.6657 10.6665 -172.199 148.3167 -34.5488 67.7218 -169.066 -53.2463 -71.6725 51.5397 167.3594 -58.3975 64.3073 177.6762 59.8416 -177.4536 -64.0847 -177.9614 -55.2566 58.1123 -61.4251 179.3988 60.3811 178.9283 59.7522 -59.2655 57.2607 -61.9153 179.067 179.4097 58.3984 -60.3832 -60.837 178.1517 59.3701 61.9819 -59.0293 -177.8109 -91.2009 89.3377 147.032 -32.4294 31.8158 -147.6456 179.9505 -0.3182 -0.5833 179.148 -179.7213 0.6163 0.8108 -178.8516 -0.0077 179.8739 -179.7398 0.1418 -0.4476 179.6286 179.2168 -0.7071 0.3771 -179.9081 -179.5044 0.2104 -0.1497 -179.8646 179.7737 0.0588 58.0575 -60.8541 177.527 -63.227 177.8615 56.2426 178.8145 59.903 -61.7159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 216 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 9597 LenP2D= 31043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.01D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00279 0.00291 0.00369 0.00450 0.00629 0.00735 0.00849 0.01099 0.01448 0.01602 0.02033 0.02069 0.02086 0.02105 0.02110 0.02116 0.02119 0.02143 0.02218 0.03995 0.04289 0.04721 0.05002 0.05399 0.05419 0.05470 0.05584 0.05596 0.05639 0.05657 0.05862 0.06209 0.08130 0.09493 0.09691 0.13098 0.13215 0.15114 0.15408 0.15549 0.15743 0.15866 0.15994 0.15999 0.15999 0.16000 0.16000 0.16002 0.16020 0.16025 0.16041 0.16132 0.16350 0.18291 0.20470 0.21964 0.22007 0.22111 0.22435 0.22560 0.23217 0.23533 0.24055 0.25608 0.26647 0.27405 0.28529 0.29154 0.29723 0.30230 0.31709 0.31966 0.32204 0.32465 0.32874 0.33127 0.33343 0.33538 0.33929 0.34097 0.34118 0.34209 0.34369 0.34688 0.34825 0.34876 0.35023 0.35137 0.35541 0.36308 0.39057 0.41614 0.41674 0.43778 0.45067 0.45154 0.45853 0.45921 0.46559 0.48456 0.80646 RFO step: Lambda=-6.47151780D-07. 1 2 3 0.00195291 0.00000656 0.00000000 0.00000801 0.00000774 0.00000774 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.59366 2.41099 2.82002 2.62319 1.93033 2.65495 2.76425 1.92957 2.98146 2.92318 2.93036 2.87158 2.08863 2.09156 2.09022 2.08583 2.08896 2.08961 2.08829 2.08195 2.68421 2.68502 2.67187 2.07424 2.67024 2.07066 2.67299 2.07168 2.67331 2.07105 2.89792 2.08667 2.09052 2.07119 2.07660 2.08008 2.17613 2.02857 2.06722 2.08884 2.10073 2.04918 1.93284 1.85357 1.92283 1.93852 1.90085 1.91506 2.00716 1.86142 1.86133 1.92808 1.92341 1.87660 1.92863 1.91822 1.94885 1.88239 1.90290 1.88102 1.92116 1.92381 1.92631 1.89243 1.90475 1.89478 2.11642 2.10751 2.05919 2.16743 2.11479 2.00095 2.11426 2.08198 2.08691 2.11525 2.08302 2.08468 2.09673 2.09176 2.09468 2.09618 2.08633 2.10066 1.99200 1.90430 1.88065 1.92382 1.86696 1.89311 2.08463 2.09887 2.09964 1.92548 1.84477 1.83712 1.95134 1.95804 1.94024 -1.03937 3.13743 1.06466 1.93844 -0.16795 -2.24072 -0.14797 3.00057 -3.12244 0.02610 0.04025 -3.10806 2.85794 -0.29037 1.41090 -2.71175 -0.65968 -1.41619 0.74435 2.79642 -1.01674 1.12718 3.12858 1.03841 -3.10085 -1.09945 -3.13380 -0.98987 1.01152 -1.05400 -3.12946 1.06721 3.12646 1.05100 -1.03551 1.02387 -1.05159 -3.13810 3.12577 1.03906 -1.05382 -1.03427 -3.12097 1.06933 1.09103 -0.99568 -3.08857 -1.65459 1.47387 2.52077 -0.63395 0.44955 -2.70517 3.11720 -0.03373 -0.01162 3.12064 -3.11117 0.05389 0.01772 -3.10041 -0.00188 3.13443 -3.13411 0.00220 -0.01031 3.13822 3.10779 -0.02685 0.00962 3.14090 -3.12668 0.00460 -0.00362 -3.13489 3.13097 -0.00030 1.08828 -0.95928 3.13048 -1.06171 -3.10927 0.98049 -3.11656 1.11907 -1.07435 -0.00010 0.00017 0.00002 -0.00016 -0.00002 -0.00003 0.00000 0.00001 -0.00008 -0.00001 0.00003 -0.00006 0.00002 -0.00005 -0.00007 -0.00005 -0.00004 -0.00008 -0.00006 -0.00001 -0.00009 -0.00011 -0.00015 -0.00005 -0.00013 -0.00002 -0.00006 -0.00004 -0.00013 -0.00002 -0.00002 0.00002 0.00006 -0.00005 0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00007 0.00001 0.00005 0.00004 0.00002 -0.00005 -0.00014 0.00003 0.00007 0.00001 0.00005 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00004 -0.00009 0.00005 -0.00003 -0.00011 0.00014 -0.00004 0.00001 0.00003 -0.00003 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00006 0.00001 0.00004 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00008 -0.00002 0.00003 0.00005 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00004 0.00002 0.00003 0.00002 0.00003 0.00005 -0.00001 0.00001 -0.00004 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00005 0.00000 0.00003 0.00004 -0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00003 -0.00004 -0.00003 0.00002 0.00002 0.00003 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 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 -0.00002 0.00002 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00003 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-0.00032 0.00012 0.00032 -0.00006 0.00031 -0.00179 -0.00165 -0.00139 -0.00096 -0.00082 -0.00056 0.00464 0.00469 0.00383 0.00388 0.00318 0.00313 0.00180 0.00175 -0.00307 -0.00325 -0.00319 -0.00170 -0.00187 -0.00181 0.00139 0.00087 0.00138 0.00124 0.00072 0.00124 0.00099 0.00047 0.00098 -0.00052 -0.00071 -0.00050 -0.00046 -0.00066 -0.00045 -0.00047 -0.00066 -0.00045 -0.00115 -0.00105 -0.00141 -0.00085 -0.00074 -0.00111 -0.00100 -0.00090 -0.00127 -0.00122 -0.00119 -0.00073 -0.00070 -0.00108 -0.00106 0.00026 0.00022 0.00023 0.00020 -0.00025 -0.00029 -0.00023 -0.00027 -0.00006 0.00006 -0.00003 0.00010 0.00006 0.00011 0.00009 0.00014 -0.00012 -0.00009 -0.00024 -0.00022 0.00012 0.00010 0.00007 0.00005 -0.00032 0.00015 -0.00046 -0.00008 0.00039 -0.00023 0.00003 0.00050 -0.00012 3.59305 2.41126 2.82022 2.62286 1.93031 2.65496 2.76433 1.92960 2.98121 2.92313 2.93046 2.87145 2.08867 2.09140 2.09000 2.08567 2.08886 2.08939 2.08809 2.08190 2.68406 2.68475 2.67152 2.07411 2.66997 2.07057 2.67286 2.07155 2.67298 2.07098 2.89790 2.08673 2.09072 2.07105 2.07666 2.08006 2.17625 2.02837 2.06742 2.08865 2.10054 2.04917 1.93288 1.85347 1.92304 1.93843 1.90103 1.91480 2.00661 1.86143 1.86169 1.92795 1.92349 1.87691 1.92875 1.91829 1.94864 1.88245 1.90297 1.88092 1.92109 1.92388 1.92617 1.89234 1.90465 1.89511 2.11639 2.10736 2.05936 2.16732 2.11418 2.00167 2.11416 2.08194 2.08705 2.11511 2.08292 2.08492 2.09669 2.09180 2.09468 2.09621 2.08647 2.10048 1.99206 1.90413 1.88096 1.92376 1.86685 1.89309 2.08470 2.09887 2.09957 1.92507 1.84444 1.83725 1.95166 1.95798 1.94055 -1.04115 3.13578 1.06327 1.93748 -0.16877 -2.24128 -0.14333 3.00526 -3.11862 0.02998 0.04343 -3.10492 2.85974 -0.28862 1.40783 -2.71499 -0.66286 -1.41789 0.74248 2.79461 -1.01535 1.12805 3.12996 1.03966 -3.10013 -1.09821 -3.13281 -0.98941 1.01250 -1.05452 -3.13017 1.06671 3.12600 1.05035 -1.03595 1.02341 -1.05225 -3.13855 3.12461 1.03802 -1.05524 -1.03512 -3.12171 1.06822 1.09002 -0.99658 -3.08983 -1.65581 1.47268 2.52004 -0.63465 0.44847 -2.70622 3.11746 -0.03351 -0.01139 3.12084 -3.11142 0.05359 0.01749 -3.10068 -0.00194 3.13450 -3.13414 0.00230 -0.01026 3.13833 3.10788 -0.02671 0.00951 3.14081 -3.12692 0.00438 -0.00350 -3.13479 3.13104 -0.00025 1.08796 -0.95912 3.13002 -1.06180 -3.10888 0.98026 -3.11653 1.11957 -1.07447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000043 0.008478 0.001955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.012731e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 15 16 17 17 17 10 5 10 26 10 15 29 6 7 8 9 18 19 20 21 22 23 24 25 11 12 13 27 14 28 16 30 16 31 17 32 33 34 35 36 1.9017 1.2758 1.4923 1.3881 1.0215 1.4049 1.4628 1.0211 1.5777 1.5469 1.5507 1.5196 1.1053 1.1068 1.1061 1.1038 1.1054 1.1058 1.1051 1.1017 1.4204 1.4209 1.4139 1.0976 1.413 1.0957 1.4145 1.0963 1.4147 1.096 1.5335 1.1042 1.1063 1.096 1.0989 1.1007 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 10 10 10 15 3 3 3 6 6 7 5 5 5 9 9 18 5 5 5 20 20 21 5 5 5 23 23 24 6 6 11 2 2 3 9 9 13 9 9 14 11 11 16 12 12 16 4 4 4 17 17 32 13 13 14 1 1 1 15 15 35 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 10 26 26 15 29 29 6 7 8 7 8 8 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 11 12 12 3 4 4 13 27 27 14 28 28 16 30 30 16 31 31 17 32 33 32 33 33 14 34 34 15 35 36 35 36 36 124.6833 116.2284 118.4431 119.6817 120.3628 117.4095 110.7434 106.2017 110.1701 111.069 108.9104 109.7246 115.0019 106.6518 106.6466 110.4706 110.2031 107.5215 110.5024 109.9058 111.6612 107.853 109.0284 107.7745 110.0742 110.2262 110.3692 108.4282 109.1343 108.5628 121.2619 120.7513 117.9827 124.1845 121.1684 114.6459 121.1382 119.2887 119.571 121.1949 119.3483 119.4433 120.1336 119.8493 120.0164 120.102 119.5377 120.3591 114.1332 109.1081 107.7535 110.2265 106.9687 108.4669 119.4407 120.2564 120.3003 110.3219 105.6974 105.2595 111.8036 112.1874 111.1675 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 10 10 10 26 26 26 5 5 26 26 15 15 29 29 10 10 10 29 29 29 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 5 5 18 18 19 19 6 6 12 12 6 6 11 11 9 9 27 27 9 9 28 28 11 11 30 30 12 12 31 31 4 4 4 32 32 32 33 33 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 5 5 5 5 5 10 10 10 10 10 10 10 10 15 15 15 15 15 15 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 7 8 6 7 8 2 4 2 4 2 3 2 3 17 32 33 17 32 33 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 11 12 11 12 11 12 13 27 13 27 14 28 14 28 16 30 16 30 16 31 16 31 14 34 14 34 13 34 13 34 1 35 36 1 35 36 1 35 -59.5513 179.7614 61.0007 111.0645 -9.6228 -128.3835 -8.4783 171.9198 -178.9029 1.4952 2.3063 -178.0786 163.748 -16.6369 80.8387 -155.3716 -37.7966 -81.1417 42.648 160.223 -58.255 64.5827 179.2543 59.4967 -177.6656 -62.994 -179.5533 -56.7156 57.9561 -60.3899 -179.3049 61.1468 179.1331 60.2181 -59.3301 58.6636 -60.2514 -179.7996 179.0933 59.5339 -60.3797 -59.2591 -178.8185 61.2679 62.5112 -57.0482 -176.9618 -94.8012 84.4467 144.4295 -36.3226 25.7574 -154.9947 178.6023 -1.9324 -0.6657 178.7995 -178.257 3.0874 1.015 -177.6406 -0.1077 179.5898 -179.5714 0.126 -0.5909 179.8069 178.0635 -1.5387 0.5514 179.9604 -179.1455 0.2634 -0.2074 -179.6161 179.3914 -0.0173 62.3537 -54.9625 179.3636 -60.8318 -178.1479 56.1781 -178.5658 64.1181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.60489999999987 AuxInfo=1/0/N:7,8,16,13,14,11,12,17,15,6,9,10,5,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,17.1/rA:36ClO1NNCCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s2s3s4;s9;s9;s11;s12;s4;s13s14;s1s15;s6;s6;s7;s7;s7;s8;s8;s8;s3;s11;s12;s4;s13;s14;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.252635 0.000000 4.646707 2.315408 0.000000 3.100714 2.321985 2.385640 0.000000 5.785101 2.892613 1.503950 3.803084 0.000000 5.555698 3.062690 2.497769 4.358383 1.555125 0.000000 6.714433 4.366815 2.446056 4.804282 1.536746 2.553511 0.000000 6.744702 2.995325 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6.874857 2.178052 3.914833 1.096287 3.438561 8.500839 2.180382 8.229926 5.532778 4.784257 6.064658 5.122369 4.298048 6.926787 7.633846 7.470628 5.894426 2.501230 5.010064 7.106517 0.000000 3.520378 5.409760 4.935170 4.800728 5.452296 4.729230 5.939967 6.831985 3.454906 4.891047 3.915539 2.173637 3.440537 1.095954 5.295333 2.183930 4.528953 4.818842 5.563470 6.689763 6.590888 5.254560 7.401113 7.501411 6.855483 4.854002 5.013111 2.492091 4.511576 4.350504 0.000000 3.014467 3.812769 4.432443 2.101548 5.839777 6.361154 6.807233 6.320643 6.470589 3.353206 7.718861 5.621659 8.180177 6.229302 1.104216 7.518484 2.177573 5.967323 7.424093 6.789171 7.827637 6.832501 7.400133 6.321495 5.911028 4.479073 8.491506 4.727107 2.404749 9.220559 5.908309 0.000000 3.795627 2.476656 3.947526 2.085756 5.100419 5.505951 6.352349 5.269717 5.945363 2.607017 7.320340 5.300450 8.023246 6.226579 1.106256 7.549570 2.136744 4.888716 6.479835 6.441290 7.242995 6.604721 6.295015 5.396561 4.622166 4.397293 7.985958 4.289902 2.980379 9.099555 6.095452 1.793589 0.000000 5.930142 7.244536 6.196939 6.773532 6.285452 5.473853 6.232663 7.771949 3.954538 6.638322 3.445403 3.444737 2.182743 2.183363 7.561717 1.096029 6.986412 5.957119 5.956657 7.063499 6.606449 5.312747 8.081251 8.455183 8.081746 5.957568 4.347902 4.344566 6.341325 2.515163 2.521549 8.154580 8.345137 0.000000 2.440236 2.870867 4.209464 2.776580 5.136701 4.842364 6.403309 5.774876 4.776643 3.047008 6.096433 3.749228 6.540755 4.426918 2.193409 5.833316 1.098891 4.159816 5.847721 6.874056 7.204677 6.371937 6.628540 6.309223 5.194536 4.662726 6.954159 2.676442 3.362414 7.632262 4.116425 3.102582 2.519153 6.531865 0.000000 2.435129 4.138109 5.499780 3.468488 6.634551 6.561419 7.850417 7.159424 6.506728 4.235614 7.799916 5.413506 8.144565 5.889975 2.199581 7.299184 1.100732 5.890330 7.586488 8.155021 8.738734 7.817993 8.101756 7.511395 6.527742 5.809413 8.683098 4.382641 3.958691 9.222800 5.356144 2.523904 2.508638 7.862285 1.814587 0.000000 0.4754629 0.3217585 0.2111602 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 9518 LenP2D= 30656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.00D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 214 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1150.21732433039 -1150.23130743641 -0.013983106018 -1150.47027401292 -0.238966576513 -1150.34803539175 0.122238621171 -1150.57122020289 -0.223184811143 -1150.58737124437 -0.016151041476 -1150.58790168485 -0.000530440479 -1150.58801938769 -0.000117702842 -1150.58803950383 -0.000020116142 -1150.58804178795 -0.000002284119 -1150.58804198328 -0.000000195329 -1150.58804217509 -0.000000191813 -1150.58804232273 -0.000000147636 -1150.58804235563 -0.000000032904 -1150.58804235713 -0.000000001496 -1150.58804235723 -0.000000000105 -1150.58804235724 -0.000000000003 -1150.58804236 17 1.146361924345e+03 -5.462965048808e+03 1.785141838554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.05160954e-02 1.61506139e-01 8.04001008e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 8 7 7 6 6 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 1 0.015208629 -0.030993181 0.017708233 -0.011807400 0.013725624 -0.060040437 -0.000916562 0.001344502 -0.008200756 0.003637587 -0.000736014 -0.010518497 -0.007904829 -0.000882177 0.003904469 -0.003305291 0.002307545 -0.016375527 0.002459556 -0.001323820 0.001660275 -0.008682782 0.003715018 -0.006648676 -0.001401598 0.008417201 -0.006559581 0.005909788 -0.011851366 0.066956756 0.002579447 0.000901894 0.000436886 -0.004772978 -0.000019709 -0.000423699 0.011097773 -0.001056507 0.003690507 -0.007255463 -0.009581039 0.000631281 -0.008607066 0.014304350 0.003686927 0.002975590 -0.008533783 0.002858124 -0.011858108 0.020639515 -0.026224615 0.002785016 0.001454029 0.006977886 0.001266440 0.001845567 0.003701835 -0.005027842 0.003986507 0.003732212 0.003075221 0.002734706 -0.003654979 0.000490542 -0.004971062 0.001425729 0.008201964 0.002853493 -0.002455561 -0.000966051 0.002534785 0.007001750 0.001501521 -0.001883986 0.000306412 -0.001491311 -0.001885884 0.004130716 0.003535807 0.005154141 -0.000907233 -0.002424609 0.000832976 -0.002032421 0.001859114 0.001933602 0.003826335 0.005140628 -0.000841220 0.001436217 -0.002408142 -0.003088950 -0.000098733 0.004039501 0.000535496 -0.004068045 0.005474698 -0.006861719 0.004446594 0.002095578 -0.005372942 0.001615896 -0.004761279 -0.000448318 0.005768657 0.000256911 0.001110729 0.002305065 0.066956756 0.011207378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1150.60204606322 -1150.60211694037 -0.000070877149 -1150.60211501510 0.000001925274 -1150.60204105973 0.000073955366 -1150.60204133028 -0.000000270552 -1150.60204132709 0.000000003194 -1150.60204150054 -0.000000173451 -1150.60204152667 -0.000000026127 -1150.60204152735 -0.000000000688 -1150.60204152743 -0.000000000074 -1150.60204152742 0.000000000005 -1150.60204153 11 1.145727678159e+03 -5.396766855002e+03 1.752421074893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.689641 -18.723385 -14.022435 -14.017899 -10.021399 -9.958092 -9.955534 -9.949462 -9.908736 -9.902103 -9.900688 -9.899673 -9.899543 -9.896593 -9.891986 -9.891802 -9.875279 -9.168246 -6.993671 -6.980629 -6.980369 -0.951934 -0.851706 -0.836152 -0.771832 -0.766128 -0.724603 -0.683236 -0.668625 -0.667397 -0.625793 -0.607370 -0.585854 -0.543761 -0.538436 -0.526949 -0.516298 -0.502848 -0.457491 -0.446285 -0.424086 -0.412567 -0.406834 -0.402457 -0.401780 -0.394948 -0.374721 -0.369367 -0.367518 -0.355150 -0.352424 -0.341666 -0.334872 -0.331499 -0.326015 -0.323400 -0.319511 -0.309262 -0.293773 -0.288633 -0.283074 -0.259461 -0.255995 -0.222522 -0.218551 -0.214788 -0.208512 -0.201113 -0.033029 -0.032662 -0.030661 0.003790 0.038992 0.075850 0.082884 0.093483 0.094883 0.098361 0.107465 0.112411 0.122696 0.127159 0.132924 0.139080 0.142503 0.145094 0.147363 0.149734 0.155491 0.159400 0.175905 0.179094 0.185411 0.189745 0.199786 0.201391 0.206013 0.213102 0.215975 0.233871 0.236520 0.251577 0.256108 0.265565 0.277162 0.282222 0.288160 0.291897 0.294970 0.302740 0.308381 0.316454 0.324868 0.329988 0.339519 0.343501 0.351746 0.355052 0.361754 0.371051 0.376194 0.381745 0.389965 0.390851 0.400953 0.404479 0.414366 0.416229 0.423278 0.430482 0.442905 0.448127 0.477690 0.488006 0.494729 0.505575 0.513872 0.528455 0.540734 0.568718 0.576860 0.596843 0.604025 0.614406 0.620460 0.642145 0.657914 0.665273 0.668122 0.684711 0.717539 0.727729 0.740445 0.760253 0.774385 0.784151 0.797446 0.822153 0.835084 0.844854 0.866133 0.871209 0.906280 0.920880 0.932451 0.942743 0.969165 0.975189 0.985063 1.009400 1.020519 1.045612 1.053826 1.069200 1.084732 1.096027 1.110870 1.128059 1.131521 1.152441 1.167225 1.177986 1.187852 1.200048 1.211238 1.271940 1.280545 1.285332 1.306372 1.380953 1.411952 1.461422 1.524190 1.550679 1.771323 5.907038 5.916259 5.925336 8.641132 22.333942 22.398100 22.481048 22.518816 22.567632 22.575880 22.593212 22.637120 22.651169 22.664079 22.689648 22.700536 22.792962 31.483303 31.547677 41.592599 217.511558 137.017192 29.117673 22.046167 22.045436 15.959768 15.957861 15.962514 15.958797 15.955544 15.955929 15.956175 15.954774 15.955847 15.954346 15.955507 15.955871 15.955773 21.398378 20.480247 20.497165 20.497588 2.310165 2.208040 1.832481 1.578834 2.350332 1.595250 1.627614 1.887337 1.665073 1.347417 1.468341 1.716031 1.618845 1.482335 1.505855 1.418085 1.457542 1.077375 1.206851 1.174523 1.248929 1.333327 1.328661 1.093166 1.317710 1.241743 1.290005 1.283433 1.373935 1.738733 1.508992 1.330732 1.414916 1.275788 1.362571 1.211970 1.166073 1.257593 1.343621 1.475309 2.327750 2.288455 1.378693 1.839578 1.364449 2.036672 1.964160 1.498477 1.388427 2.323390 2.187405 1.321877 1.138782 1.284672 1.544851 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1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74382 1.22405 0.97381 1.01273 1.07843 0.93209 1.80037 1.79115 1.79594 0.22812 0.22876 0.22837 0.88619 0.76957 0.83082 0.94472 0.77098 0.85127 1.13248 0.85923 0.96611 0.86583 1.22358 1.15304 1.01372 0.43383 0.42150 0.25332 1.15914 0.83114 0.81622 0.74299 0.99665 1.13465 0.98305 0.19410 0.40735 0.17385 1.15912 0.83122 0.81736 0.71411 1.00592 1.09522 1.01818 0.19807 0.34069 0.22515 1.17450 0.81403 0.73965 0.45782 0.79016 0.85223 0.86621 -0.00222 -0.01114 -0.01873 1.17426 0.81409 0.71888 0.71659 0.92225 0.86909 0.88653 0.24365 0.09504 0.16266 1.17424 0.81424 0.72285 0.72298 0.90347 0.92705 0.88438 0.20224 0.23466 0.19233 1.17424 0.81426 0.72448 0.70395 0.92528 0.85947 0.92639 0.20097 0.15183 0.22997 1.17442 0.81394 0.75569 0.39621 0.90436 0.90016 0.76946 -0.22437 -0.15259 0.16587 1.17449 0.81439 0.79219 0.13280 0.83708 0.80553 0.84996 0.11263 0.11984 0.05523 1.17440 0.81403 0.75164 0.55177 0.91141 0.91947 0.77916 0.12565 0.15340 0.23797 1.17440 0.81396 0.75321 0.55843 0.92470 0.90673 0.77872 0.20593 0.02758 0.24309 1.17442 0.81414 0.75474 0.52215 0.92519 0.90497 0.77299 0.14836 -0.01702 0.23965 1.17442 0.81412 0.75477 0.53019 0.91271 0.92337 0.76743 0.03532 0.11808 0.21837 1.17430 0.81432 0.73441 0.59728 0.83140 0.89709 0.91380 0.10435 0.09535 0.18524 1.17442 0.81417 0.75407 0.53803 0.90367 0.92261 0.77661 0.00756 0.12197 0.23452 1.17451 0.81408 0.73958 0.75893 0.94570 0.77137 0.85541 0.24968 0.09903 0.13820 0.50821 0.23267 0.51326 0.28359 0.50992 0.26582 0.51010 0.26773 0.50982 0.24881 0.51102 0.28734 0.51034 0.27731 0.50560 0.22063 0.49849 0.20725 0.51692 0.25441 0.51754 0.24068 0.49481 0.20736 0.51649 0.26071 0.51509 0.24852 0.51251 0.24735 0.50430 0.23593 0.51605 0.25692 0.50834 0.19743 0.51011 0.22485 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O N N C C 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 H -0.091186 -0.322638 -0.439145 -0.405047 0.337487 -0.603030 -0.778439 -0.710840 0.496865 0.305870 -0.418910 -0.386740 -0.239604 -0.248774 -0.347532 -0.247634 -0.546478 0.259118 0.203153 0.224259 0.222168 0.241372 0.201637 0.212349 0.273770 0.294256 0.228671 0.241783 0.297838 0.222799 0.236383 0.240143 0.259770 0.227026 0.294236 0.265045 0.00000 4.96374899e-02 3.09801140e-01 9.93168849e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1262 0.7874 2.5244 2.6474 -98.5383 -113.8347 -109.2486 4.2103 0.3523 3.1299 8.6689 -6.6275 -2.0414 4.2103 0.3523 3.1299 39.2867 57.7175 -0.6366 61.2561 8.8290 -2.6004 10.2313 15.2243 0.6218 -19.1059 -3363.4543 -2785.1960 -442.6137 -182.5377 38.7155 -297.5022 -9.2774 -58.2806 11.9642 -1122.8692 -713.4983 -545.6079 6.9747 11.0716 -39.2492 0 -1150.6020415 8.056E-9 6.267E-5 6.4451256,-4.9273854,-1.5177402,3.1302516,0.2619262,2.3270336 C01 [X(C13H19Cl1N2O1)] 0.0496375 0.3098011 0.9931688 @ -0.000013833 0.000100379 -0.000050386 -0.000046925 0.000012441 -0.000174034 -0.000082376 -0.000172099 -0.000115788 -0.000104274 0.000087190 -0.000033588 -0.000000065 -0.000034988 -0.000014057 0.000056446 0.000060466 -0.000004321 -0.000000236 0.000059110 0.000043450 0.000017086 0.000119163 0.000035508 0.000001837 -0.000094442 0.000069005 0.000218998 -0.000031853 0.000349937 0.000029788 -0.000065544 0.000027382 0.000026241 -0.000025480 0.000018586 -0.000058034 0.000064678 -0.000035091 0.000064038 0.000099733 -0.000003327 0.000061254 -0.000080123 0.000017426 -0.000076174 0.000029110 -0.000022788 -0.000036404 0.000001986 -0.000045233 -0.000013070 -0.000015788 -0.000006987 -0.000026207 -0.000034271 0.000015576 0.000035427 -0.000034038 -0.000038722 -0.000037243 -0.000032689 0.000033853 -0.000018790 0.000030087 -0.000022509 -0.000058712 -0.000033603 0.000036655 0.000043456 -0.000026103 -0.000041338 0.000031354 -0.000013311 -0.000001394 0.000023008 0.000013326 -0.000021629 -0.000038169 -0.000031312 0.000010563 0.000021596 0.000026716 0.000012411 0.000008943 -0.000011020 -0.000003471 -0.000046168 -0.000000847 0.000002142 0.000030651 0.000005076 0.000005930 -0.000013287 -0.000008398 0.000006128 -0.000038649 0.000036814 -0.000046464 -0.000021961 0.000039132 -0.000014802 0.000052474 -0.000033926 0.000001614 0.000007978 -0.000005572 0.000009760 235.60489999999987 AuxInfo=1/0/N:7,8,16,13,14,11,12,17,15,6,9,10,5,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,17.1/rA:36ClO1NNCCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s2s3s4;s9;s9;s11;s12;s4;s13s14;s1s15;s6;s6;s7;s7;s7;s8;s8;s8;s3;s11;s12;s4;s13;s14;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000266463 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.60489999999987 0 1 AuxInfo=1/0/N:7,8,16,13,14,11,12,17,15,6,9,10,5,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,17.1/rA:36ClO1NNCCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s2s3s4;s9;s9;s11;s12;s4;s13s14;s1s15;s6;s6;s7;s7;s7;s8;s8;s8;s3;s11;s12;s4;s13;s14;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28420.inp" -scrdir="/scratch/" chk=000266463-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 000266463 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 35 16 14 14 12 12 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 1 34.9688527 15.9949146 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 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 3 0 2 2 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000479 0.000086 0.144743 0.027938 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.616641e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1348.0160249748 216 496 216 68 68 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.60489999999987 AuxInfo=1/0/N:7,8,16,13,14,11,12,17,15,6,9,10,5,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,17.1/rA:36ClO1NNCCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s2s3s4;s9;s9;s11;s12;s4;s13s14;s1s15;s6;s6;s7;s7;s7;s8;s8;s8;s3;s11;s12;s4;s13;s14;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.691779 0.000000 5.013628 2.354746 0.000000 3.247831 2.336030 2.351023 0.000000 6.215568 2.963915 1.492292 3.769569 0.000000 6.106809 3.200031 2.526643 4.356114 1.577719 0.000000 7.077703 4.434409 2.430626 4.737623 1.546878 2.576186 0.000000 7.211701 3.077454 2.495469 4.438971 1.550679 2.545505 2.533093 0.000000 5.550357 4.002019 3.062043 4.536748 2.612447 1.519576 3.109441 3.937168 0.000000 4.201483 1.275839 1.388133 1.404940 2.551741 3.137545 3.776958 3.121781 3.665842 0.000000 6.592164 5.391306 4.157908 5.778725 3.515171 2.562610 3.423966 4.827029 1.420425 4.975919 0.000000 4.249229 3.838077 3.243499 3.931072 3.417983 2.556536 4.090691 4.755046 1.420853 3.428036 2.435230 0.000000 6.598394 6.372674 5.115009 6.399424 4.746479 3.865126 4.542690 6.151565 2.468549 5.849485 1.413895 2.818616 0.000000 4.247323 5.120073 4.397635 4.787217 4.672035 3.860719 5.062090 6.092933 2.468861 4.597664 2.819659 1.413032 2.443172 0.000000 2.827305 2.795747 3.707550 1.462779 5.019950 5.400261 6.131114 5.499861 5.574119 2.479696 6.885048 4.765132 7.433825 5.518511 0.000000 5.551425 6.264141 5.217133 5.977288 5.226134 4.377841 5.255649 6.694940 2.858510 5.695575 2.451096 2.450104 1.414485 1.414653 6.841213 0.000000 1.901684 3.343250 4.464391 2.515090 5.618224 5.575145 6.787786 6.259958 5.484858 3.265471 6.773961 4.413807 7.148844 4.960238 1.533511 6.362468 0.000000 5.793171 2.525025 2.769685 4.127099 2.170290 1.105253 3.502055 2.704422 2.169203 2.868097 3.402709 2.730651 4.590664 4.116318 4.926046 4.880929 4.993784 0.000000 7.188574 4.076428 3.450227 5.417471 2.171332 1.106804 2.797273 2.715334 2.166977 4.143977 2.691730 3.431741 4.090267 4.612956 6.454375 4.880350 6.629912 1.784147 0.000000 7.437311 4.772492 2.680561 4.828216 2.194268 3.542373 1.106094 2.769670 4.129563 4.012962 4.475297 4.958244 5.500186 5.896563 6.245590 6.136079 7.114815 4.341910 3.797181 0.000000 8.023127 5.138799 3.402368 5.745533 2.184903 2.815343 1.103772 2.772636 3.449922 4.672932 3.476183 4.666548 4.680421 5.621278 7.096809 5.631299 7.688589 3.793571 2.583906 1.786153 0.000000 6.716271 4.856257 2.703914 4.787921 2.208431 2.835640 1.105432 3.511020 2.782127 4.039212 2.846840 3.644479 3.729480 4.366473 6.204336 4.405676 6.724160 3.838259 3.183302 1.800757 1.784726 0.000000 8.132763 3.998744 3.453565 5.496993 2.191904 2.771788 2.795818 1.105775 4.207065 4.150517 4.869787 5.251555 6.262302 6.563046 6.545965 6.998403 7.208322 3.039734 2.476570 3.145149 2.578700 3.810970 0.000000 7.581779 3.561941 2.748400 4.553107 2.193328 3.517258 2.752999 1.105076 4.783531 3.418678 5.617257 5.524568 6.886355 6.807669 5.646739 7.408086 6.631446 3.730061 3.727991 2.527733 3.090211 3.781270 1.793459 0.000000 6.913597 2.394288 2.755894 4.206428 2.192642 2.791544 3.496233 1.101720 4.218253 2.859899 5.306691 4.825488 6.606381 6.223756 5.023811 7.000603 5.725799 2.489216 3.083175 3.770928 3.795651 4.365675 1.798658 1.791686 0.000000 4.962168 3.245313 1.021487 2.489666 2.148895 3.201737 2.450405 3.279828 3.376191 2.078715 4.256579 3.454566 5.022982 4.356709 3.949831 5.066981 4.750845 3.632165 4.091393 2.506272 3.541478 2.418070 4.174882 3.329777 3.702880 0.000000 7.597155 5.878977 4.570425 6.471933 3.612426 2.767409 3.271109 4.723925 2.178964 5.528861 1.097639 3.431975 2.176164 3.917236 7.643073 3.442301 7.651741 3.718045 2.471407 4.325269 2.976951 2.866026 4.534508 5.497475 5.332644 4.710833 0.000000 3.532935 3.007122 2.985131 3.162431 3.451061 2.757938 4.441254 4.598758 2.178442 2.729399 3.430316 1.095747 3.913959 2.172444 3.804082 3.438682 3.392861 2.541379 3.764624 5.192618 5.120305 4.187732 5.243487 5.337086 4.448313 3.358927 4.340506 0.000000 3.101036 3.237016 2.547082 1.021085 4.017547 4.656370 4.690241 4.917127 4.581589 2.113466 5.667428 3.913423 6.124132 4.538839 2.134832 5.634071 2.990352 4.636280 5.725164 4.728492 5.758690 4.541933 5.948709 4.969737 4.882638 2.266106 6.404797 3.343865 0.000000 7.603329 7.413088 6.046723 7.430572 5.570584 4.739464 5.143694 6.930120 3.457178 6.874857 2.178052 3.914834 1.096286 3.438561 8.500839 2.180382 8.229926 5.532778 4.784256 6.064658 5.122370 4.298047 6.926787 7.633847 7.470628 5.894426 2.501230 5.010064 7.106517 0.000000 3.520379 5.409760 4.935169 4.800728 5.452296 4.729229 5.939967 6.831985 3.454906 4.891047 3.915539 2.173637 3.440536 1.095953 5.295333 2.183930 4.528953 4.818843 5.563469 6.689763 6.590889 5.254560 7.401113 7.501411 6.855483 4.854002 5.013111 2.492092 4.511576 4.350504 0.000000 3.014466 3.812769 4.432443 2.101548 5.839777 6.361153 6.807234 6.320643 6.470589 3.353206 7.718861 5.621658 8.180177 6.229302 1.104216 7.518484 2.177573 5.967323 7.424093 6.789171 7.827637 6.832500 7.400134 6.321495 5.911028 4.479074 8.491506 4.727107 2.404749 9.220558 5.908308 0.000000 3.795627 2.476657 3.947527 2.085756 5.100420 5.505951 6.352350 5.269718 5.945364 2.607018 7.320341 5.300450 8.023247 6.226579 1.106256 7.549571 2.136744 4.888717 6.479835 6.441290 7.242995 6.604721 6.295016 5.396561 4.622166 4.397293 7.985959 4.289902 2.980379 9.099555 6.095452 1.793589 0.000000 5.930142 7.244536 6.196939 6.773532 6.285452 5.473853 6.232663 7.771949 3.954538 6.638322 3.445403 3.444738 2.182743 2.183363 7.561717 1.096029 6.986411 5.957119 5.956657 7.063500 6.606450 5.312747 8.081251 8.455184 8.081746 5.957568 4.347902 4.344566 6.341324 2.515163 2.521548 8.154579 8.345137 0.000000 2.440236 2.870867 4.209464 2.776580 5.136701 4.842364 6.403309 5.774876 4.776643 3.047008 6.096433 3.749227 6.540756 4.426918 2.193408 5.833317 1.098891 4.159816 5.847720 6.874056 7.204677 6.371937 6.628541 6.309223 5.194535 4.662726 6.954159 2.676442 3.362413 7.632262 4.116425 3.102581 2.519152 6.531865 0.000000 2.435129 4.138109 5.499780 3.468488 6.634551 6.561419 7.850418 7.159424 6.506728 4.235614 7.799916 5.413505 8.144565 5.889975 2.199581 7.299184 1.100732 5.890330 7.586488 8.155021 8.738734 7.817992 8.101757 7.511395 6.527742 5.809413 8.683097 4.382641 3.958692 9.222800 5.356144 2.523905 2.508638 7.862284 1.814586 0.000000 C13H19ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.60489999999987 AuxInfo=1/0/N:7,8,16,13,14,11,12,17,15,6,9,10,5,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,17.1/rA:36ClO1NNCCCCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s2s3s4;s9;s9;s11;s12;s4;s13s14;s1s15;s6;s6;s7;s7;s7;s8;s8;s8;s3;s11;s12;s4;s13;s14;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4754629 0.3217585 0.2111602 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= 10440 NPrTT= 51773 LenC2= 9518 LenP2D= 30656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.00D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 214 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1150.23862305847 -1150.19451726012 0.044105798349 -1150.46229961370 -0.267782353576 -1150.36855674196 0.093742871738 -1150.56403010823 -0.195473366277 -1150.60136459030 -0.037334482065 -1150.60168314778 -0.000318557485 -1150.60203346167 -0.000350313890 -1150.60206438380 -0.000030922125 -1150.60206663722 -0.000002253418 -1150.60199061552 0.000076021702 -1150.60199090010 -0.000000284588 -1150.60199084571 0.000000054391 -1150.60199110254 -0.000000256832 -1150.60199111161 -0.000000009062 -1150.60199111230 -0.000000000698 -1150.60199111242 -0.000000000115 -1150.60199111242 0.000000000002 -1150.60199111 18 1.145727962250e+03 -5.396767512442e+03 1.752421534105e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754388. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 2.58D+02 6.15D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 5.90D+01 1.76D+00. 108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 1.92D-01 4.97D-02. 108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 6.31D-05 6.77D-04. 59 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 9.65D-09 9.04D-06. 3 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 8.30D-13 1.25D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 4.51D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 496 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.522 2.430 183.238 -6.501 17.682 114.450 308.722 7.789 309.317 -15.931 58.666 215.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2685.500S Sat Mar 3 23:30:54 2018 -100.68961 -18.72339 -14.02243 -14.01788 -10.02139 -9.95808 -9.95553 -9.94946 -9.90874 -9.90211 -9.90070 -9.89968 -9.89954 -9.89659 -9.89198 -9.89180 -9.87528 -9.16822 -6.99364 -6.98060 -6.98034 -0.95193 -0.85170 -0.83615 -0.77183 -0.76612 -0.72460 -0.68324 -0.66862 -0.66740 -0.62579 -0.60737 -0.58585 -0.54376 -0.53844 -0.52695 -0.51629 -0.50284 -0.45749 -0.44628 -0.42408 -0.41256 -0.40683 -0.40246 -0.40178 -0.39495 -0.37472 -0.36937 -0.36752 -0.35515 -0.35242 -0.34167 -0.33487 -0.33149 -0.32602 -0.32340 -0.31951 -0.30926 -0.29377 -0.28864 -0.28307 -0.25945 -0.25597 -0.22252 -0.21855 -0.21479 -0.20851 -0.20111 -0.03303 -0.03267 -0.03065 0.00379 0.03900 0.07585 0.08289 0.09348 0.09489 0.09836 0.10746 0.11242 0.12270 0.12716 0.13293 0.13909 0.14250 0.14510 0.14737 0.14974 0.15549 0.15940 0.17591 0.17910 0.18542 0.18975 0.19982 0.20140 0.20602 0.21312 0.21598 0.23389 0.23652 0.25158 0.25612 0.26558 0.27717 0.28223 0.28816 0.29190 0.29497 0.30275 0.30840 0.31646 0.32488 0.33000 0.33954 0.34350 0.35175 0.35504 0.36176 0.37107 0.37618 0.38175 0.38997 0.39087 0.40094 0.40448 0.41434 0.41621 0.42326 0.43048 0.44290 0.44813 0.47772 0.48800 0.49474 0.50558 0.51388 0.52847 0.54074 0.56871 0.57687 0.59685 0.60405 0.61442 0.62047 0.64214 0.65793 0.66528 0.66814 0.68473 0.71757 0.72777 0.74048 0.76027 0.77439 0.78416 0.79747 0.82216 0.83508 0.84487 0.86614 0.87122 0.90630 0.92088 0.93245 0.94274 0.96917 0.97519 0.98507 1.00941 1.02053 1.04562 1.05382 1.06920 1.08474 1.09601 1.11086 1.12806 1.13153 1.15245 1.16723 1.17798 1.18787 1.20005 1.21124 1.27195 1.28055 1.28534 1.30638 1.38097 1.41196 1.46143 1.52420 1.55072 1.77133 5.90708 5.91624 5.92539 8.64117 22.33394 22.39811 22.48105 22.51882 22.56763 22.57588 22.59322 22.63712 22.65117 22.66408 22.68964 22.70054 22.79296 31.48331 31.54769 41.59259 217.51159 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O N N C C 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 H -0.091225 -0.322687 -0.439245 -0.405139 0.337383 -0.602832 -0.778430 -0.710737 0.496542 0.306140 -0.418851 -0.386436 -0.239607 -0.248861 -0.347598 -0.247619 -0.546339 0.259063 0.203131 0.224261 0.222162 0.241370 0.201613 0.212314 0.273759 0.294264 0.228656 0.241716 0.297844 0.222812 0.236417 0.240142 0.259782 0.227015 0.294200 0.265021 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O N N C C C C C C C C C C C C C -0.091225 -0.322687 -0.144981 -0.107295 0.337383 -0.140638 -0.090637 -0.023051 0.496542 0.306140 -0.190195 -0.144720 -0.016795 -0.012444 0.152326 -0.020604 0.012882 0.00000 -1.83956600e-01 -2.47351017e-01 9.94994032e-01 1.82521664e+02 2.42955695e+00 1.83237545e+02 -6.50092764e+00 1.76815116e+01 1.14450106e+02 -9.5171 -8.4837 -4.4433 0.0001 0.0018 0.0023 17.2070 27.9409 37.9688 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3507 27.8905 37.9357 54.5541 73.9920 93.2557 103.3149 123.7720 152.3568 205.0607 211.3615 237.8380 244.4561 269.9166 275.1462 306.9065 333.1660 345.1577 365.9772 389.2497 406.7135 445.5048 458.8299 489.2353 513.6110 527.5691 591.4048 605.6961 617.8621 704.0786 707.5272 717.3135 732.4881 793.9227 816.3409 841.2765 856.9818 885.0576 900.7127 922.2352 933.3952 954.2746 957.9176 976.2857 985.6503 990.4680 994.7310 1014.3035 1026.2575 1042.0805 1076.7488 1131.2476 1140.5503 1165.7440 1170.6471 1184.2335 1188.0280 1205.4029 1217.0666 1238.5991 1244.2334 1274.2735 1304.8938 1316.3932 1328.7212 1366.9373 1372.5421 1380.9596 1392.9830 1423.2791 1438.0261 1439.9125 1449.3638 1462.6779 1470.9880 1477.1684 1478.2028 1482.3182 1493.2100 1503.7225 1589.1805 1612.3342 1621.6433 2978.1316 2983.4519 2995.8549 3010.3329 3058.6880 3060.1231 3071.6102 3076.6813 3077.3756 3089.1549 3108.5225 3111.3804 3123.8727 3134.9592 3145.6537 3152.7480 3161.6343 3536.9697 3555.2668 5.6247 5.2548 6.1902 6.0963 6.0083 4.4199 3.1611 2.9887 3.9998 1.0344 2.8651 3.5957 1.6448 2.5139 1.6495 2.0090 2.2068 2.2746 2.2860 2.9450 2.8154 2.4423 3.2459 2.8042 1.4183 2.8432 4.1546 4.2750 6.2351 3.8829 2.2248 6.3658 2.0580 2.6433 3.5419 2.0637 1.2469 1.8517 2.7704 1.4821 1.5301 1.8482 2.5669 1.3903 2.0007 4.7416 1.3552 1.3945 2.1622 1.9408 1.5861 1.4294 1.9409 1.6517 1.0543 1.9965 1.1734 2.3096 2.6191 1.5514 1.5875 1.8452 1.2345 1.6316 1.2709 1.2835 1.2043 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