Gaussian 09 GINC-KIMIK2131 CBGUSER 000095530 EM64L-G09RevD.01 20-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 146.14600000000002 0 1 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:23SO1NCCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s4;s4;s2s3s6;s6;s5;s5;s3;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29987.inp" -scrdir="/scratch/" chk=000095530.chk nprocshared=8 mem=31GB #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 000095530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 5 6 9 4 9 13 5 7 8 11 12 9 10 14 15 16 17 18 19 20 21 22 23 1.8084 1.8064 1.2352 1.4743 1.3773 1.016 1.5354 1.5418 1.5396 1.0955 1.0963 1.5213 1.5258 1.0963 1.0967 1.0957 1.0952 1.0963 1.0956 1.0964 1.0958 1.0962 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 9 3 3 3 5 5 7 1 1 1 4 4 11 1 1 1 9 9 10 4 4 4 15 15 16 4 4 4 18 18 19 2 2 3 6 6 6 21 21 22 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 6 9 13 13 5 7 8 7 8 8 4 11 12 11 12 12 9 10 14 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 6 6 21 22 23 22 23 23 96.5817 128.586 114.8853 114.6589 112.9691 108.3271 108.0198 110.988 108.2229 108.1687 110.9482 108.7125 107.845 111.0044 111.1657 107.0153 112.3707 108.8988 108.1739 111.6553 107.1957 108.4035 110.8751 111.2939 112.0973 107.7055 106.5607 108.0811 111.0258 111.3434 111.3198 108.0132 107.0724 107.8821 120.2955 120.7553 118.609 111.646 110.5949 111.7265 107.0687 108.5688 107.013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 9 9 9 13 13 13 4 4 13 13 3 3 3 7 7 7 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 5 5 5 7 7 7 1 1 10 10 14 14 1 1 1 9 9 9 14 14 14 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 11 12 9 10 14 5 7 8 5 7 8 2 6 2 6 1 11 12 1 11 12 1 11 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 21 22 23 21 22 23 21 22 23 -61.9718 175.691 59.9935 55.7444 179.9868 -62.3933 -28.5537 94.8266 -148.2259 168.0115 -68.6082 48.3394 -163.4659 23.1802 -0.0001 -173.354 50.7968 171.7918 -69.2094 -71.0993 49.8958 168.8946 170.3519 -68.653 50.3458 60.3502 -179.7833 -58.6016 -175.0828 -55.2164 65.9654 -56.5014 63.365 -175.4532 60.5948 -179.0149 -58.591 -62.0295 58.3609 178.7847 177.6448 -61.9648 58.459 146.3603 -40.3175 23.6583 -163.0194 -94.9258 78.3965 56.6731 175.7822 -65.1261 -178.6629 -59.5538 59.5379 -60.8013 58.3078 177.3994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 138 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3957 LenP2D= 13628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.72D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00218 0.00252 0.00258 0.00507 0.01022 0.01269 0.03090 0.04000 0.04482 0.04778 0.05172 0.05427 0.05522 0.05540 0.05552 0.05563 0.05614 0.05717 0.05776 0.07359 0.08070 0.10586 0.11314 0.13382 0.15499 0.15600 0.15947 0.15966 0.16000 0.16009 0.16016 0.16039 0.16096 0.16130 0.16365 0.17119 0.18125 0.19498 0.22514 0.24044 0.25213 0.27990 0.29042 0.29524 0.29795 0.29870 0.34025 0.34071 0.34089 0.34095 0.34105 0.34116 0.34119 0.34158 0.34188 0.34205 0.34346 0.34389 0.35257 0.44868 0.47881 0.87554 RFO step: Lambda=-1.23865889D-08. 1 2 0.00110147 0.00000062 0.00000035 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.55521 3.59732 2.40459 2.82587 2.61824 1.94057 2.91673 2.93188 2.93339 2.08262 2.08743 2.90903 2.90665 2.09340 2.08844 2.08964 2.08505 2.08702 2.08749 2.09094 2.08614 2.08266 2.08588 1.65578 2.31287 2.00875 1.95669 1.91680 1.90975 1.87538 1.94152 1.89836 1.92084 1.95908 1.85631 1.88732 1.92140 1.93591 1.90123 1.98958 1.89589 1.85061 1.94695 1.86484 1.91241 1.92850 1.93030 1.92350 1.88652 1.89623 1.89788 1.93636 1.92728 1.93295 1.89767 1.89048 1.87753 2.09185 2.08744 2.10218 1.92979 1.90713 1.93546 1.90805 1.89818 1.88450 -1.11695 3.06394 1.02419 0.82523 3.00783 -1.22128 -0.39517 1.74067 -2.45733 2.86272 -1.28464 0.80055 -3.07026 0.13452 -0.04233 -3.12073 0.94619 3.01038 -1.16725 -1.17068 0.89351 2.99907 2.99406 -1.22493 0.88063 0.96130 3.04947 -1.13460 3.08228 -1.11273 0.98638 -1.09565 0.99253 3.09164 1.03357 3.13886 -1.06644 -1.04048 1.06480 -3.14050 3.11166 -1.06624 1.01165 2.76824 -0.43638 0.61306 -2.59156 -1.47666 1.60190 1.05909 -3.12322 -1.04793 -3.01666 -0.91578 1.15951 -0.95527 1.14561 -3.06228 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00012 -0.00002 0.00000 -0.00005 -0.00003 -0.00008 -0.00003 0.00000 -0.00002 -0.00003 -0.00012 -0.00001 -0.00006 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00014 -0.00011 0.00001 0.00004 -0.00004 0.00005 -0.00007 0.00008 -0.00003 0.00000 -0.00005 -0.00014 -0.00001 0.00011 0.00004 0.00005 0.00009 -0.00018 -0.00003 0.00003 0.00006 0.00003 0.00001 0.00003 0.00009 -0.00002 -0.00007 -0.00004 0.00002 0.00002 0.00005 -0.00003 -0.00005 -0.00001 0.00000 -0.00011 0.00010 0.00004 0.00007 0.00000 -0.00008 -0.00002 -0.00002 0.00028 0.00027 0.00030 -0.00056 -0.00059 -0.00067 -0.00131 -0.00120 -0.00121 -0.00058 -0.00047 -0.00048 0.00078 0.00100 0.00007 0.00029 0.00050 0.00036 0.00052 0.00041 0.00027 0.00043 0.00037 0.00024 0.00039 0.00026 0.00025 0.00028 0.00030 0.00029 0.00032 0.00032 0.00031 0.00034 -0.00015 -0.00017 -0.00014 -0.00005 -0.00006 -0.00004 -0.00014 -0.00015 -0.00012 0.00030 0.00009 0.00046 0.00024 0.00036 0.00015 -0.00050 -0.00052 -0.00050 -0.00050 -0.00052 -0.00050 -0.00038 -0.00040 -0.00038 -0.00005 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00012 -0.00007 0.00003 0.00003 0.00002 0.00004 0.00004 -0.00002 0.00002 -0.00010 -0.00001 0.00003 0.00009 0.00000 -0.00007 -0.00004 0.00016 -0.00003 0.00005 0.00004 -0.00016 -0.00007 -0.00004 0.00000 -0.00001 0.00004 0.00005 -0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00003 -0.00005 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00005 0.00026 0.00025 0.00023 -0.00049 -0.00035 -0.00042 -0.00066 -0.00065 -0.00072 -0.00057 -0.00056 -0.00063 0.00021 0.00033 0.00013 0.00024 0.00028 0.00031 0.00022 0.00023 0.00026 0.00017 0.00035 0.00038 0.00029 -0.00021 -0.00019 -0.00024 -0.00018 -0.00015 -0.00021 -0.00023 -0.00020 -0.00026 0.00045 0.00041 0.00043 0.00040 0.00036 0.00037 0.00047 0.00043 0.00045 0.00044 0.00033 0.00033 0.00022 0.00050 0.00038 0.00023 0.00018 0.00024 0.00044 0.00040 0.00046 0.00022 0.00018 0.00024 0.00005 0.00013 0.00000 0.00000 -0.00005 -0.00002 -0.00008 -0.00007 0.00001 -0.00001 -0.00002 -0.00013 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00026 -0.00018 0.00004 0.00007 -0.00002 0.00009 -0.00004 0.00006 0.00000 -0.00010 -0.00006 -0.00011 0.00008 0.00011 -0.00003 0.00001 0.00025 -0.00022 0.00003 0.00007 -0.00010 -0.00004 -0.00003 0.00003 0.00008 0.00002 -0.00002 -0.00008 -0.00001 0.00002 0.00004 -0.00005 -0.00001 0.00000 0.00003 -0.00016 0.00012 0.00002 0.00006 0.00001 -0.00009 -0.00003 0.00003 0.00054 0.00052 0.00053 -0.00105 -0.00094 -0.00108 -0.00197 -0.00184 -0.00193 -0.00115 -0.00103 -0.00112 0.00099 0.00133 0.00020 0.00053 0.00078 0.00067 0.00074 0.00064 0.00053 0.00060 0.00072 0.00062 0.00068 0.00004 0.00006 0.00004 0.00012 0.00014 0.00011 0.00009 0.00011 0.00008 0.00030 0.00024 0.00029 0.00034 0.00029 0.00034 0.00033 0.00028 0.00032 0.00075 0.00042 0.00079 0.00046 0.00086 0.00054 -0.00027 -0.00034 -0.00026 -0.00005 -0.00012 -0.00004 -0.00016 -0.00023 -0.00015 3.55526 3.59745 2.40459 2.82587 2.61819 1.94055 2.91665 2.93181 2.93340 2.08261 2.08741 2.90890 2.90665 2.09336 2.08844 2.08963 2.08504 2.08702 2.08748 2.09094 2.08614 2.08267 2.08587 1.65604 2.31269 2.00879 1.95677 1.91677 1.90985 1.87534 1.94158 1.89836 1.92074 1.95903 1.85620 1.88740 1.92151 1.93588 1.90124 1.98983 1.89567 1.85064 1.94702 1.86474 1.91237 1.92846 1.93033 1.92358 1.88654 1.89621 1.89780 1.93635 1.92729 1.93300 1.89762 1.89047 1.87753 2.09188 2.08727 2.10230 1.92981 1.90719 1.93547 1.90796 1.89816 1.88453 -1.11641 3.06446 1.02471 0.82418 3.00688 -1.22237 -0.39713 1.73882 -2.45926 2.86156 -1.28567 0.79943 -3.06926 0.13585 -0.04213 -3.12020 0.94697 3.01105 -1.16651 -1.17004 0.89404 2.99967 2.99478 -1.22432 0.88131 0.96134 3.04954 -1.13456 3.08240 -1.11259 0.98650 -1.09556 0.99264 3.09172 1.03387 3.13910 -1.06615 -1.04014 1.06509 -3.14016 3.11200 -1.06596 1.01197 2.76899 -0.43596 0.61385 -2.59110 -1.47580 1.60244 1.05881 -3.12356 -1.04819 -3.01671 -0.91590 1.15947 -0.95543 1.14538 -3.06243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.003904 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.260659e-08 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 5 6 9 4 9 13 5 7 8 11 12 9 10 14 15 16 17 18 19 20 21 22 23 1.8813 1.9036 1.2725 1.4954 1.3855 1.0269 1.5435 1.5515 1.5523 1.1021 1.1046 1.5394 1.5381 1.1078 1.1052 1.1058 1.1034 1.1044 1.1047 1.1065 1.1039 1.1021 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 9 3 3 3 5 5 7 1 1 1 4 4 11 1 1 1 9 9 10 4 4 4 15 15 16 4 4 4 18 18 19 2 2 3 6 6 6 21 21 22 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 6 9 13 13 5 7 8 7 8 8 4 11 12 11 12 12 9 10 14 10 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 6 6 21 22 23 22 23 23 94.8694 132.518 115.0927 112.1103 109.8243 109.4208 107.4511 111.2409 108.768 110.056 112.2472 106.359 108.1357 110.0881 110.9196 108.9322 113.9943 108.6263 106.0321 111.5519 106.8474 109.5732 110.4946 110.5981 110.2084 108.0896 108.646 108.7404 110.9453 110.4248 110.75 108.7282 108.3165 107.5743 119.854 119.6014 120.4462 110.5691 109.2705 110.8935 109.3232 108.7578 107.974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 6 6 6 5 5 5 9 9 9 13 13 13 4 4 13 13 3 3 3 7 7 7 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 5 5 5 7 7 7 1 1 10 10 14 14 1 1 1 9 9 9 14 14 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 5 6 6 6 4 4 4 4 4 4 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 11 12 9 10 14 5 7 8 5 7 8 2 6 2 6 1 11 12 1 11 12 1 11 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 21 22 23 21 22 23 21 22 -63.9968 175.551 58.6815 47.2823 172.3357 -69.9744 -22.6413 99.7329 -140.7947 164.0215 -73.6043 45.8681 -175.9129 7.7076 -2.4251 -178.8047 54.2127 172.4819 -66.8782 -67.0751 51.1941 171.834 171.5472 -70.1835 50.4563 55.0783 174.722 -65.0078 176.6017 -63.7546 56.5157 -62.7761 56.8676 177.1379 59.2194 179.8433 -61.1027 -59.6153 61.0086 -179.9374 178.2852 -61.0909 57.9631 158.6085 -25.0029 35.1258 -148.4856 -84.6065 91.7821 60.6811 -178.9476 -60.0419 -172.8418 -52.4705 66.4352 -54.7328 65.6385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.14600000000002 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:23SO1NCCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s4;s4;s2s3s6;s6;s5;s5;s3;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.864933 0.000000 3.065847 2.266994 0.000000 2.759230 3.653514 1.474295 0.000000 1.808450 4.246829 2.509508 1.535386 0.000000 1.806364 2.400420 2.493583 3.071524 2.698575 0.000000 3.290185 4.299099 2.445448 1.541808 2.535815 3.963740 0.000000 4.117580 4.673928 2.438889 1.539587 2.491217 4.328827 2.495565 0.000000 2.769310 1.235225 1.377319 2.569717 3.013839 1.521299 3.392374 3.725095 0.000000 2.715969 2.785130 3.779132 4.487381 4.097257 1.525811 5.126096 5.817885 2.521032 0.000000 2.396214 5.284091 3.450141 2.182515 1.095513 3.689518 2.715376 2.810941 4.057898 4.983894 0.000000 2.384853 4.457262 2.861010 2.185145 1.096316 2.822311 3.489025 2.663945 3.269386 4.258302 1.762090 0.000000 4.056458 2.428568 1.016032 2.113418 3.413509 3.389017 2.775552 2.618100 2.024113 4.537770 4.263967 3.732658 0.000000 2.387519 2.924120 2.885154 3.405860 2.850792 1.096329 4.590907 4.370440 2.121894 2.141556 3.849838 2.536467 3.748878 0.000000 4.276107 4.451665 2.707658 2.187446 3.492129 4.667048 1.096686 2.712232 3.774994 5.784153 3.722907 4.332103 2.619806 5.293794 0.000000 3.680558 5.346255 3.410852 2.191934 2.761464 4.712012 1.095657 2.774588 4.363912 5.888869 2.485440 3.726212 3.776442 5.266567 1.770325 0.000000 2.951383 4.054288 2.711520 2.201611 2.858053 3.680167 1.095209 3.471720 3.237779 4.582980 3.110027 3.893141 3.141560 4.511960 1.756960 1.773359 0.000000 4.375745 4.726983 2.703919 2.187080 2.756262 4.320508 3.466213 1.096287 3.819158 5.831804 3.219104 2.473421 2.914085 4.092265 3.723456 3.792396 4.341139 0.000000 4.474206 5.666028 3.406026 2.190552 2.730551 5.044878 2.763002 1.095608 4.641584 6.532954 2.605371 2.949168 3.652450 5.080297 3.073299 2.591027 3.794749 1.773430 0.000000 4.936601 4.796763 2.692342 2.190821 3.463611 4.968912 2.734073 1.096355 4.062353 6.390523 3.803420 3.702741 2.441502 5.092405 2.489883 3.119303 3.734636 1.763394 1.772008 0.000000 2.893281 3.858558 4.638003 5.131415 4.432032 2.182289 5.790437 6.440577 3.481838 1.095805 5.193323 4.502995 5.479398 2.503315 6.565698 6.419534 5.239517 6.405498 7.046415 7.132263 0.000000 3.701851 2.615984 4.131630 5.093490 4.867008 2.169417 5.839828 6.301476 2.774244 1.096175 5.837649 4.886107 4.737162 2.471820 6.372651 6.692303 5.362997 6.196119 7.123736 6.780921 1.762819 0.000000 2.971121 2.901683 3.996932 4.689872 4.472407 2.183684 5.002170 6.134367 2.791339 1.096323 5.277700 4.867479 4.668600 3.069898 5.595568 5.781161 4.267540 6.325715 6.828935 6.612383 1.779843 1.762603 0.000000 1.7136379 0.9777893 0.7382659 -9.93444 -9.93138 -9.90022 -9.89030 -9.88435 -7.68047 -5.70352 -5.69879 -5.68878 -0.96389 -0.86091 -0.76730 -0.73798 -0.67733 -0.63692 -0.60133 -0.58448 -0.55413 -0.50347 -0.45354 -0.44539 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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 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 -88.07616 -18.72953 -14.02124 -9.99801 -9.96765 -9.93444 -9.93138 -9.90022 -9.89030 -9.88435 -7.68047 -5.70352 -5.69879 -5.68878 -0.96389 -0.86091 -0.76730 -0.73798 -0.67733 -0.63692 -0.60133 -0.58448 -0.55413 -0.50347 -0.45354 -0.44539 -0.42202 -0.40601 -0.39914 -0.37649 -0.36894 -0.36016 -0.34652 -0.34438 -0.33624 -0.33003 -0.32261 -0.31100 -0.30207 -0.27639 -0.22116 -0.20901 -0.18444 -0.02487 0.02013 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74102 1.22739 0.97720 1.00835 1.06748 0.86524 1.79039 1.80036 1.80680 0.21211 0.21079 0.20973 0.59859 0.72308 0.80634 0.31443 0.63663 0.75882 1.13245 0.85925 0.96994 0.84469 1.22396 1.14761 1.03166 0.37251 0.29190 0.37224 1.15916 0.83110 0.82516 0.71227 0.96174 0.97212 1.18723 0.04506 0.16417 0.48177 1.17442 0.81406 0.73804 0.42551 0.82043 0.82684 0.89477 0.02140 0.00803 -0.00407 1.17424 0.81412 0.71316 0.80559 0.87048 0.89460 0.92608 0.15946 0.17325 0.24825 1.17426 0.81406 0.71606 0.72123 0.88812 0.83988 0.93278 0.07981 0.10285 0.23425 1.17424 0.81425 0.72657 0.67805 0.92805 0.92410 0.86748 0.21562 0.20971 0.13108 1.17423 0.81423 0.72652 0.69215 0.89149 0.91946 0.91127 0.16640 0.21904 0.19900 1.17450 0.81411 0.79197 0.19369 0.85655 0.90338 0.74286 0.06244 0.08952 0.16016 1.17419 0.81434 0.72413 0.69613 0.85308 0.94201 0.93279 0.12720 0.20785 0.22162 0.51110 0.22079 0.51316 0.21095 0.49653 0.19546 0.51287 0.19005 0.51422 0.27427 0.51407 0.27452 0.51050 0.23714 0.51299 0.25232 0.51295 0.26687 0.51408 0.27035 0.51217 0.26248 0.50898 0.23953 0.51056 0.25291 3.6935 1.0982 -1.1984 4.0353 -65.6260 -75.6517 -67.9755 -5.2901 1.3272 -0.9468 4.1251 -5.9006 1.7756 -5.2901 1.3272 -0.9468 4.8742 -47.2747 -7.9191 25.0449 0.4697 -3.4198 -1.6869 -14.9515 -3.1546 -2.0639 -1317.5899 -698.5087 -267.1038 19.3034 7.7962 16.5723 -5.5455 -0.8717 -10.6490 -340.5382 -268.8541 -160.7788 -0.5167 6.7972 12.9344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.14600000000002 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:23SO1NCCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s4;s4;s2s3s6;s6;s5;s5;s3;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.060459 0.000000 3.127247 2.300870 0.000000 2.849642 3.746660 1.495384 0.000000 1.881334 4.284455 2.486759 1.543467 0.000000 1.903620 2.433931 2.539869 3.188283 2.787684 0.000000 3.331927 4.513711 2.487196 1.551485 2.554314 4.045709 0.000000 4.224467 4.660482 2.457238 1.552286 2.516661 4.449358 2.543330 0.000000 2.894267 1.272453 1.385515 2.637473 3.024447 1.539392 3.518173 3.738120 0.000000 2.803572 2.854938 3.776675 4.554800 4.192859 1.538133 5.118000 5.905682 2.544636 0.000000 2.433502 5.353690 3.440640 2.182966 1.102075 3.775367 2.730774 2.839595 4.089959 5.078109 0.000000 2.460353 4.357932 2.807447 2.195452 1.104623 2.885531 3.515614 2.689657 3.188950 4.370574 1.795749 0.000000 4.135680 2.410649 1.026904 2.143168 3.404881 3.421137 2.867796 2.623471 2.011276 4.509025 4.275939 3.674075 0.000000 2.452698 2.884919 3.032518 3.611348 2.982275 1.107777 4.746333 4.602794 2.141349 2.175932 3.963670 2.656410 3.879414 0.000000 4.280582 4.578056 2.705815 2.197527 3.514620 4.674805 1.105155 2.814502 3.822280 5.662226 3.773230 4.364387 2.678662 5.410588 0.000000 3.808370 5.570908 3.451107 2.199322 2.841214 4.865170 1.105788 2.768159 4.512672 5.976020 2.570150 3.806501 3.837313 5.475973 1.789707 0.000000 2.861810 4.395681 2.780524 2.192528 2.776184 3.700160 1.103362 3.505750 3.416509 4.513316 3.000835 3.825270 3.306047 4.569730 1.794018 1.795593 0.000000 4.477326 4.613253 2.707680 2.203401 2.765185 4.429569 3.512703 1.104403 3.774700 5.938154 3.232777 2.475867 2.886319 4.323027 3.817460 3.798163 4.363628 0.000000 4.577823 5.683876 3.428469 2.196967 2.768941 5.177033 2.799489 1.104654 4.673637 6.638156 2.645403 3.006675 3.672789 5.312520 3.192397 2.567778 3.796257 1.795380 0.000000 5.040593 4.787526 2.721096 2.202482 3.491203 5.079698 2.779775 1.106479 4.082334 6.445653 3.838062 3.729530 2.459272 5.328590 2.596762 3.084753 3.807889 1.792224 1.784004 0.000000 2.986225 3.896254 4.660254 5.238997 4.576114 2.185790 5.817716 6.580112 3.501745 1.103939 5.341376 4.674913 5.476560 2.487692 6.486799 6.558842 5.169342 6.563476 7.211147 7.237185 0.000000 3.793231 2.534525 4.092270 5.133908 4.949471 2.167807 5.797468 6.361668 2.721269 1.102098 5.923266 4.992981 4.647507 2.538178 6.200248 6.737847 5.281800 6.286602 7.206046 6.797978 1.799575 0.000000 2.984991 3.132278 3.936454 4.659932 4.479392 2.189795 4.884072 6.121468 2.858178 1.103799 5.275484 4.898769 4.597488 3.098731 5.350813 5.756176 4.110092 6.340544 6.821829 6.565985 1.794641 1.784314 0.000000 1.6117607 0.9547271 0.7077811 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3948 LenP2D= 13538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.22D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -801.688231784923 -801.637355475411 0.050876309512 -801.852311510967 -0.214956035556 -801.805100094969 0.047211415998 -801.947667887688 -0.142567792719 -801.977729747362 -0.030061859674 -801.978065024417 -0.000335277054 -801.978142509948 -0.000077485531 -801.978148216790 -0.000005706841 -801.978045345733 0.000102871056 -801.978045484380 -0.000000138647 -801.978045462999 0.000000021381 -801.978045618821 -0.000000155822 -801.978045644395 -0.000000025574 -801.978045645107 -0.000000000712 -801.978045645130 -0.000000000023 -801.978045645136 -0.000000000006 -801.978045645 17 7.995225399094e+02 -3.227436742743e+03 9.558419651275e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 4160749568 MDV= 4119764694 LenX= 4119764694 LenY= 4119746297 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45311808e+00 4.32063149e-01 -4.71487659e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005549481 0.040362283 0.024910303 -0.029880314 -0.038948916 0.008470607 0.001594489 0.010942286 -0.005035121 0.019239374 0.000457922 0.002124215 0.008636692 -0.008652517 -0.009331325 -0.015149851 -0.011916095 -0.005028233 -0.000333765 0.001048206 0.006049651 -0.000030780 -0.001772625 -0.005627631 0.015973830 0.018198806 -0.010376873 -0.007214755 -0.002445973 0.000435131 0.002716930 0.001166463 0.003771699 0.000651299 -0.002480961 -0.007045457 0.000203393 -0.007971575 0.002714223 0.001331661 -0.000008004 -0.008387223 0.002935278 -0.005873599 -0.000099014 0.005025895 0.004258909 0.000227060 -0.005679563 0.003448882 0.001069711 -0.002265432 0.000221580 -0.005778126 0.004180527 0.003697144 0.001592368 0.002548932 -0.005331780 0.003399753 0.000612456 0.006416358 -0.001458512 -0.000380341 -0.004680652 -0.001296720 0.000833525 -0.000136141 0.004699512 0.040362283 0.010289872 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -801.988738817763 -801.988746384194 -0.000007566431 -801.988746091033 0.000000293160 -801.988746439760 -0.000000348726 -801.988746448549 -0.000000008790 -801.988746450627 -0.000000002078 -801.988746450663 -0.000000000036 -801.988746450650 0.000000000013 -801.988746451 8 7.988583147847e+02 -3.201838169954e+03 9.434870533840e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 4160749568 MDV= 4119764694 LenX= 4119764694 LenY= 4119746297 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= 9045 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 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 -88.080197 -18.730592 -14.026958 -10.003389 -9.973763 -9.943517 -9.936807 -9.907052 -9.895441 -9.888529 -7.681314 -5.704459 -5.700477 -5.689918 -0.945156 -0.851501 -0.748110 -0.732433 -0.670687 -0.636557 -0.598005 -0.581103 -0.552092 -0.498213 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41.561670 191.685976 121.096133 29.117757 22.045372 15.958430 15.962008 15.957833 15.956320 15.956038 15.956124 15.956776 18.392566 17.453189 17.459245 17.473315 2.426286 1.978532 1.693941 1.604579 1.538352 1.341964 1.576626 1.885095 1.528959 1.401385 1.237066 1.229798 1.109301 1.134128 1.348514 1.138869 1.702291 1.157323 1.236873 1.498549 1.293935 1.216213 1.274033 1.471549 1.626261 1.756796 2.025943 2.170507 2.084384 2.122204 1.921329 2.200126 1.184304 1.248391 1.187494 1.669014 1.280565 1.127978 1.268145 1.374972 1.050766 1.138942 1.215593 0.987024 1.245454 1.276045 1.128671 1.140507 1.182986 1.318649 1.628984 1.572044 1.225468 1.709700 1.495806 1.414405 1.721085 1.275722 1.832564 1.648082 1.673973 1.767977 2.143357 2.027482 1.583589 1.990549 1.895843 2.276541 2.962517 2.353037 2.309894 2.328791 2.472638 2.285587 2.405004 2.647217 2.418589 2.249808 2.328903 2.429135 2.654580 2.895867 2.620158 2.809762 2.784939 3.103500 2.742942 3.125303 3.183379 3.027250 3.040574 2.602499 2.776031 2.722617 2.620163 2.603485 2.600570 2.670466 2.695588 2.716981 2.714253 2.673680 3.085463 2.712339 3.811769 5.169454 13.885308 13.852093 13.871224 29.741325 57.410539 57.415610 57.397576 57.398339 57.394839 57.380398 57.378350 80.073323 105.844494 495.224968 7.988583147847D+02 PT906.700S 2017-06-20T18:36:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O N C C C C C C C H H H H H H H H H H H H H 0.245242 -0.246226 -0.339792 0.280574 -0.779229 -0.503296 -0.669151 -0.713775 0.210825 -0.693336 0.268108 0.275889 0.308004 0.297076 0.211508 0.211409 0.252363 0.234687 0.220175 0.215568 0.225354 0.251488 0.236534 0.00000 -9.94352 -9.93681 -9.90705 -9.89544 -9.88853 -7.68131 -5.70446 -5.70048 -5.68992 -0.94516 -0.85150 -0.74811 -0.73243 -0.67069 -0.63656 -0.59800 -0.58110 -0.55209 -0.49821 -0.44851 -0.43942 -0.41268 -0.40536 -0.39422 -0.37144 -0.36734 -0.36092 -0.34782 -0.34506 -0.33215 -0.32934 -0.32156 -0.30816 -0.29826 -0.27840 -0.21761 -0.20842 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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 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 -88.08020 -18.73059 -14.02696 -10.00339 -9.97376 -9.94352 -9.93681 -9.90705 -9.89544 -9.88853 -7.68131 -5.70446 -5.70048 -5.68992 -0.94516 -0.85150 -0.74811 -0.73243 -0.67069 -0.63656 -0.59800 -0.58110 -0.55209 -0.49821 -0.44851 -0.43942 -0.41268 -0.40536 -0.39422 -0.37144 -0.36734 -0.36092 -0.34782 -0.34506 -0.33215 -0.32934 -0.32156 -0.30816 -0.29826 -0.27840 -0.21761 -0.20842 -0.18883 -0.03073 -0.00147 0.02455 0.05261 0.09241 0.09520 0.09974 0.10868 0.11296 0.12480 0.13259 0.14253 0.15315 0.16043 0.16656 0.17242 0.17622 0.18212 0.18849 0.19381 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22 H 1S 2S 23 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74106 1.22732 0.97813 1.00800 1.07218 0.87847 1.78937 1.79889 1.80663 0.21258 0.21137 0.21012 0.58025 0.69869 0.79884 0.35067 0.66154 0.80245 1.13253 0.85919 0.97184 0.86448 1.21050 1.12059 1.04298 0.39190 0.29648 0.39289 1.15921 0.83110 0.82521 0.72197 0.95728 0.97093 1.17192 0.05998 0.18017 0.47555 1.17448 0.81405 0.73913 0.44032 0.80444 0.82071 0.89252 0.01513 0.01134 -0.00392 1.17433 0.81414 0.71314 0.81029 0.84519 0.88607 0.91338 0.16593 0.16914 0.24368 1.17440 0.81407 0.71697 0.73305 0.86615 0.80749 0.92046 0.08943 0.11114 0.21134 1.17426 0.81428 0.72570 0.68901 0.92637 0.92162 0.85725 0.21139 0.21029 0.12536 1.17426 0.81426 0.72565 0.70181 0.88472 0.91336 0.90753 0.16528 0.21456 0.19726 1.17458 0.81415 0.79271 0.22546 0.84415 0.89545 0.72816 0.06170 0.07044 0.17253 1.17423 0.81436 0.72424 0.70228 0.85117 0.94204 0.91993 0.13073 0.21121 0.20987 0.50900 0.23552 0.50937 0.22214 0.49207 0.19671 0.50817 0.20662 0.51026 0.27972 0.50974 0.28333 0.50613 0.24516 0.50924 0.25789 0.50917 0.27099 0.50951 0.27576 0.50928 0.26926 0.50465 0.23613 0.50813 0.26113 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 S O N C C C C C C C H H H H H H H H H H H H H 0.173448 -0.283392 -0.353331 0.291789 -0.735297 -0.444497 -0.655528 -0.698698 0.220673 -0.680052 0.255479 0.268486 0.311216 0.285206 0.210021 0.206923 0.248707 0.232863 0.219840 0.214728 0.221458 0.259224 0.230734 0.00000 1.50023592e+00 4.53619719e-01 -2.36697743e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8132 1.1530 -0.6016 4.0289 -65.1616 -76.8013 -68.0326 -5.8410 -0.2269 -2.2550 4.8369 -6.8028 1.9659 -5.8410 -0.2269 -2.2550 6.6060 -49.9330 -1.0240 25.3451 0.2682 1.7603 -1.2789 -15.8085 3.7563 1.2061 -1346.4263 -747.2970 -276.8358 17.0683 -6.9059 10.5295 -28.5584 -11.5280 -28.2243 -353.9372 -277.1770 -169.4553 -12.4014 -3.7764 10.6350 0 -801.9887465 5.994E-9 1.353E-5 3.5961126,-5.0577018,1.4615892,-4.3426594,-0.168699,-1.6765324 C01 [X(C7H13N1O1S1)] 1.5002359 0.4536197 -0.2366977 @ 0.000021341 0.000011867 -0.000007770 -0.000021445 0.000010248 0.000017119 -0.000014349 -0.000015530 -0.000004730 -0.000037155 0.000002861 0.000009538 0.000001022 -0.000001937 0.000002472 -0.000003093 -0.000040429 0.000006574 0.000004814 0.000002726 -0.000018002 0.000008806 -0.000020996 0.000013317 0.000019880 0.000031133 0.000005273 0.000015927 0.000034411 -0.000001025 0.000008071 -0.000009599 -0.000018210 0.000011322 -0.000013579 -0.000007341 -0.000005282 0.000001365 -0.000001601 -0.000000907 -0.000002618 0.000000881 -0.000004890 0.000001709 0.000002995 0.000000783 -0.000000812 -0.000002907 0.000008976 0.000008861 0.000001731 -0.000003284 -0.000018305 0.000002127 -0.000002058 -0.000021093 -0.000006911 -0.000008848 -0.000015970 0.000004392 0.000003853 0.000011184 -0.000005054 -0.000005379 0.000016135 0.000004349 0.000001897 0.000028371 0.000002783 146.14600000000002 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:23SO1NCCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s4;s4;s2s3s6;s6;s5;s5;s3;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000095530 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 146.14600000000002 0 1 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:23SO1NCCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s4;s4;s2s3s6;s6;s5;s5;s3;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24702.inp" -scrdir="/scratch/" chk=000095530-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 000095530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000230 0.000067 0.042587 0.014020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.204414e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 657.5040613181 134 304 134 43 43 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 23 23 23 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 0 146.14600000000002 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:23SO1NCCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s4;s4;s2s3s6;s6;s5;s5;s3;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.060458 0.000000 3.127248 2.300870 0.000000 2.849643 3.746660 1.495384 0.000000 1.881334 4.284454 2.486759 1.543467 0.000000 1.903620 2.433930 2.539868 3.188283 2.787684 0.000000 3.331928 4.513710 2.487196 1.551484 2.554315 4.045709 0.000000 4.224467 4.660481 2.457238 1.552286 2.516660 4.449358 2.543330 0.000000 2.894267 1.272453 1.385515 2.637473 3.024447 1.539391 3.518174 3.738120 0.000000 2.803571 2.854938 3.776675 4.554800 4.192859 1.538133 5.118001 5.905682 2.544635 0.000000 2.433502 5.353690 3.440640 2.182966 1.102075 3.775367 2.730774 2.839596 4.089959 5.078109 0.000000 2.460354 4.357931 2.807447 2.195453 1.104623 2.885531 3.515614 2.689657 3.188950 4.370573 1.795750 0.000000 4.135680 2.410649 1.026904 2.143167 3.404881 3.421136 2.867795 2.623471 2.011277 4.509025 4.275939 3.674075 0.000000 2.452698 2.884918 3.032518 3.611349 2.982276 1.107777 4.746333 4.602795 2.141348 2.175931 3.963671 2.656411 3.879414 0.000000 4.280582 4.578056 2.705815 2.197526 3.514620 4.674804 1.105154 2.814502 3.822281 5.662226 3.773230 4.364386 2.678662 5.410588 0.000000 3.808370 5.570907 3.451106 2.199322 2.841214 4.865169 1.105788 2.768159 4.512672 5.976020 2.570150 3.806501 3.837312 5.475974 1.789706 0.000000 2.861811 4.395680 2.780524 2.192528 2.776185 3.700159 1.103362 3.505750 3.416509 4.513317 3.000835 3.825270 3.306047 4.569731 1.794017 1.795592 0.000000 4.477327 4.613252 2.707680 2.203401 2.765185 4.429569 3.512703 1.104403 3.774700 5.938154 3.232778 2.475867 2.886319 4.323027 3.817460 3.798163 4.363628 0.000000 4.577823 5.683875 3.428468 2.196966 2.768940 5.177032 2.799488 1.104654 4.673637 6.638155 2.645403 3.006675 3.672789 5.312520 3.192396 2.567777 3.796256 1.795380 0.000000 5.040594 4.787526 2.721096 2.202481 3.491202 5.079697 2.779775 1.106479 4.082334 6.445653 3.838062 3.729530 2.459272 5.328590 2.596762 3.084752 3.807888 1.792224 1.784004 0.000000 2.986224 3.896254 4.660254 5.238998 4.576114 2.185790 5.817716 6.580112 3.501744 1.103939 5.341375 4.674913 5.476560 2.487692 6.486799 6.558841 5.169343 6.563476 7.211147 7.237186 0.000000 3.793230 2.534525 4.092271 5.133908 4.949472 2.167807 5.797469 6.361668 2.721268 1.102099 5.923266 4.992981 4.647508 2.538177 6.200248 6.737847 5.281801 6.286602 7.206045 6.797978 1.799575 0.000000 2.984991 3.132278 3.936455 4.659933 4.479392 2.189794 4.884072 6.121469 2.858178 1.103800 5.275484 4.898769 4.597488 3.098731 5.350813 5.756176 4.110092 6.340544 6.821828 6.565986 1.794641 1.784314 0.000000 C7H13NOS 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 0 146.14600000000002 AuxInfo=1/0/N:10,7,8,5,6,9,4,3,2,1/E:(2,3)/CRV:6.3,9.1/rA:23SO1NCCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s1s4;s1;s4;s4;s2s3s6;s6;s5;s5;s3;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6117608 0.9547271 0.7077811 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= 4095 NPrTT= 19949 LenC2= 3948 LenP2D= 13538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.22D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -801.702355260959 -801.548225113289 0.154130147670 -801.829802954255 -0.281577840966 -801.823436412432 0.006366541823 -801.956732910818 -0.133296498386 -801.986928487905 -0.030195577087 -801.988423272467 -0.001494784562 -801.988554374238 -0.000131101771 -801.988558385785 -0.000004011547 -801.988765211075 -0.000206825289 -801.988765287013 -0.000000075938 -801.988765280943 0.000000006070 -801.988765551247 -0.000000270305 -801.988765575642 -0.000000024395 -801.988765576589 -0.000000000946 -801.988765576627 -0.000000000038 -801.988765576644 -0.000000000017 -801.988765577 17 7.988582412866e+02 -3.201838145577e+03 9.434870773956e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147471. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.43D-15 1.39D-09 XBig12= 1.58D+02 5.76D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.43D-15 1.39D-09 XBig12= 5.39D+01 2.15D+00. 69 vectors produced by pass 2 Test12= 5.43D-15 1.39D-09 XBig12= 1.22D-01 5.42D-02. 69 vectors produced by pass 3 Test12= 5.43D-15 1.39D-09 XBig12= 3.69D-05 6.32D-04. 37 vectors produced by pass 4 Test12= 5.43D-15 1.39D-09 XBig12= 2.57D-09 7.80D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.39D-09 XBig12= 1.68D-13 4.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 316 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.539 5.452 98.515 1.650 -0.986 76.408 207.743 26.577 183.524 5.287 -4.439 124.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT759.200S 2017-06-20T18:39:54.000+02:00 -88.08019 -18.73060 -14.02695 -10.00338 -9.97377 -9.94352 -9.93681 -9.90706 -9.89544 -9.88853 -7.68131 -5.70446 -5.70047 -5.68991 -0.94516 -0.85150 -0.74811 -0.73243 -0.67069 -0.63656 -0.59800 -0.58110 -0.55209 -0.49821 -0.44851 -0.43942 -0.41269 -0.40536 -0.39422 -0.37144 -0.36734 -0.36092 -0.34782 -0.34506 -0.33215 -0.32934 -0.32156 -0.30816 -0.29826 -0.27840 -0.21760 -0.20842 -0.18883 -0.03073 -0.00147 0.02455 0.05263 0.09242 0.09521 0.09974 0.10867 0.11296 0.12480 0.13259 0.14254 0.15316 0.16043 0.16657 0.17242 0.17622 0.18213 0.18848 0.19381 0.20125 0.21834 0.22518 0.24942 0.25871 0.27117 0.28302 0.29540 0.29630 0.32054 0.32266 0.33735 0.35349 0.37169 0.38578 0.39319 0.40252 0.41880 0.42254 0.43983 0.46479 0.47526 0.50761 0.52715 0.53682 0.57299 0.62356 0.64918 0.69142 0.70418 0.71518 0.76570 0.78875 0.80997 0.81921 0.87010 0.92046 0.93553 0.93876 0.94975 0.98563 1.02516 1.03285 1.06699 1.07786 1.10205 1.11068 1.12301 1.13678 1.14348 1.17225 1.23742 1.24746 1.28948 1.31409 1.42299 1.68939 5.15369 5.16578 5.26172 7.44121 22.40091 22.48391 22.56239 22.60911 22.62148 22.63245 22.64360 31.48832 41.56166 191.68598 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 S O N C C C C C C C H H H H H H H H H H H H H 0.173489 -0.283363 -0.353428 0.292030 -0.735482 -0.444673 -0.655668 -0.698599 0.220716 -0.680067 0.255493 0.268513 0.311226 0.285264 0.210034 0.206931 0.248711 0.232866 0.219829 0.214722 0.221469 0.259242 0.230743 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O N C C C C C C C 0.173489 -0.283363 -0.042202 0.292030 -0.211476 -0.159409 0.010007 -0.031182 0.220716 0.031388 0.00000 -1.45660162e+00 -5.33863336e-01 -3.25250328e-01 1.25538894e+02 5.45190976e+00 9.85147968e+01 1.65030908e+00 -9.85509634e-01 7.64076541e+01 -13.6936 -0.0017 -0.0013 0.0006 7.6529 17.0883 45.8608 86.8289 172.0383 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.3457 86.8176 172.0216 205.8417 220.8723 246.3995 270.2740 282.0367 291.7565 306.4130 354.8230 365.4393 414.7785 437.4574 458.5274 544.7445 620.4746 683.9732 714.2661 727.3852 762.7237 808.1215 890.4644 923.9140 950.6736 960.9695 996.4207 1005.4188 1082.2901 1089.9051 1123.8731 1163.6626 1205.8766 1238.3823 1258.4329 1276.8029 1279.0262 1359.6477 1373.5989 1387.2858 1390.0000 1410.4875 1431.7825 1461.5168 1462.6765 1465.2100 1477.4601 1479.4223 1486.3112 1595.9047 2977.4431 2982.1926 2999.6935 3000.2443 3016.7747 3072.1981 3079.8858 3090.1889 3096.2513 3098.6989 3102.2264 3112.4132 3483.0065 3.7243 4.2424 2.9167 1.0607 1.0635 1.3873 2.7082 1.9646 2.8672 3.3560 2.9019 4.3305 3.6002 3.5591 3.4931 4.0170 2.8011 1.9334 4.9539 2.4648 3.4297 2.7937 1.8898 1.4930 1.8827 1.8751 1.3686 1.3777 1.4953 2.6397 1.5703 2.2942 1.2446 2.1931 2.2155 1.5170 1.3541 5.6822 1.2052 1.2659 1.2148 1.4656 1.1082 1.0521 1.0600 1.0450 1.0573 1.0688 1.0741 4.5203 1.0355 1.0357 1.0830 1.0354 1.0612 1.0992 1.0995 1.1010 1.1003 1.1010 1.1029 1.0997 1.0746 0.0045 0.0188 0.0509 0.0265 0.0306 0.0496 0.1166 0.0921 0.1438 0.1856 0.2153 0.3407 0.3649 0.4013 0.4327 0.7023 0.6354 0.5329 1.4891 0.7684 1.1756 1.0749 0.8829 0.7509 1.0025 1.0202 0.8006 0.8205 1.0320 1.8475 1.1686 1.8304 1.0663 1.9816 2.0672 1.4571 1.3052 6.1890 1.3398 1.4354 1.3828 1.7179 1.3385 1.3241 1.3362 1.3218 1.3598 1.3783 1.3980 6.7831 5.4084 5.4268 5.7417 5.4914 5.6902 6.1123 6.1448 6.1943 6.2148 6.2284 6.2537 6.2765 7.6806 2.5752 0.6778 1.3196 0.0569 0.1299 0.5865 4.1586 0.5671 1.8184 1.7568 6.6943 1.3579 3.0742 2.2593 8.5497 2.9236 15.6720 50.0238 2.6415 43.6506 10.8721 2.1493 6.1244 1.4752 11.8531 5.1793 6.7871 1.8472 9.8623 5.8854 11.8134 22.7885 14.6817 5.9291 27.2644 7.1811 3.0944 144.9454 26.7654 9.8131 68.4588 5.7274 10.8628 1.0120 8.4512 22.7406 12.6732 7.9906 9.3616 272.7266 19.1906 32.0292 12.1632 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