Orca 5.0.4 RELEASE 1 2 3 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 C C C O H H H H H H 1 1 1 2 3 3 3 3 3 3 52.0315 AuxInfo=1/0/N:1,3,2,4/E:(1,2)/CRV:3.3,4.1/rA:10nCC3CO1HHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s3;s3;/rC:-1.2801,-.1115,.0363;.0189,.568,-.3246;1.271,-.1528,.1136;.0544,1.6125,-.9209;-1.2685,-.4774,1.0642;-1.423,-.9865,-.6024;-2.1258,.5577,-.1028;1.2067,-1.2244,-.0806;1.3943,-.0404,1.1937;2.1519,.2546,-.3766; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 262 RIJ-ON(X) (HFX calculated with O(N)) on functions 262 RIJ-COSX (HFX calculated with COS-X)) on IntName C3H6O_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 32 Dim 72 ENuc 119.8156133691 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 6.820e-03 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.002 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 262 RIJ-ON(X) (HFX calculated with O(N)) on functions 262 RIJ-COSX (HFX calculated with COS-X)) on IntName C3H6O_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 32 Dim 72 ENuc 119.8023386215 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 6.847e-03 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.001 sec 6 6 6 8 1 1 1 1 1 1 52.0315 AuxInfo=1/0/N:1,3,2,4/E:(1,2)/CRV:3.3,4.1/rA:10nCC3CO1HHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s3;s3;/rC:-1.2801,-.1115,.0363;.0189,.568,-.3246;1.271,-.1528,.1136;.0544,1.6125,-.9209;-1.2685,-.4774,1.0642;-1.423,-.9865,-.6024;-2.1258,.5577,-.1028;1.2067,-1.2244,-.0806;1.3943,-.0404,1.1937;2.1519,.2546,-.3766; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 52.0315 AuxInfo=1/0/N:1,3,2,4/E:(1,2)/CRV:3.3,4.1/rA:10nCC3CO1HHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s3;s3;/rC:-1.2801,-.1115,.0365;.019,.567,-.3268;1.271,-.1534,.1131;.0544,1.6133,-.9197;-1.2677,-.4732,1.0659;-1.4228,-.9887,-.5992;-2.1257,.5574,-.1048;1.2081,-1.2244,-.0846;1.3915,-.0432,1.1937;2.1524,.2566,-.3742; 52.0315 AuxInfo=1/0/N:1,3,2,4/E:(1,2)/CRV:3.3,4.1/rA:10nCC3CO1HHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s3;s3;/rC:-1.2802,-.1114,.0373;.0189,.568,-.3256;1.2709,-.1543,.1122;.0544,1.6147,-.9178;-1.2696,-.4641,1.0698;-1.4182,-.9935,-.5926;-2.1265,.555,-.1119;1.2079,-1.2239,-.0929;1.3898,-.0498,1.1935;2.1524,.2592,-.372; 52.0315 AuxInfo=1/0/N:1,3,2,4/E:(1,2)/CRV:3.3,4.1/rA:10nCC3CO1HHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s3;s3;/rC:-1.2804,-.1108,.0385;.0188,.5696,-.3238;1.2709,-.1559,.1101;.0545,1.6174,-.9138;-1.274,-.4469,1.0766;-1.41,-1.0026,-.579;-2.1279,.5505,-.1255;1.2088,-1.2228,-.1083;1.3865,-.0629,1.1927;2.1527,.2643,-.3676; 52.0315 AuxInfo=1/0/N:1,3,2,4/E:(1,2)/CRV:3.3,4.1/rA:10nCC3CO1HHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s3;s3;/rC:-1.2805,-.1101,.0394;.0187,.5705,-.3227;1.2708,-.1568,.1083;.0546,1.6196,-.9103;-1.278,-.4338,1.0814;-1.4044,-1.0097,-.5679;-2.1289,.547,-.1359;1.2104,-1.2219,-.1197;1.3842,-.0733,1.1919;2.153,.2683,-.3643; 52.0315 AuxInfo=1/0/N:1,3,2,4/E:(1,2)/CRV:3.3,4.1/rA:10nCC3CO1HHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s3;s3;/rC:-1.2806,-.1087,.0404;.0186,.5716,-.3213;1.2708,-.1581,.1052;.0546,1.6231,-.9047;-1.2848,-.4142,1.0881;-1.3964,-1.0201,-.5505;-2.1305,.5417,-.1517;1.2136,-1.2204,-.1364;1.3809,-.0892,1.1901;2.1537,.2743,-.3593; 52.0315 AuxInfo=1/0/N:1,3,2,4/E:(1,2)/CRV:3.3,4.1/rA:10nCC3CO1HHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s3;s3;/rC:-1.2806,-.108,.0409;.0185,.572,-.3207;1.2708,-.1586,.1035;.0546,1.6249,-.9016;-1.2886,-.4046,1.0912;-1.3928,-1.0252,-.5417;-2.1312,.539,-.1594;1.2156,-1.2197,-.1442;1.3795,-.097,1.1891;2.1541,.2772,-.357; -192.738408500158 -192.738410217496 -192.738415101047 -192.738419077343 -192.738420880716 -192.738422290799 -192.738421924925 0 1 2 3 4 5 6 7 8 9 C C C O H H H H H H -0.397944 0.095173 -0.397989 -0.185191 0.141445 0.151228 0.150300 0.141128 0.151443 0.150408 0 1 2 3 4 5 6 7 8 9 C C C O H H H H H H 6.7536 5.6276 6.7535 8.3289 0.7704 0.7580 0.7398 0.7707 0.7579 0.7396 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.7536 0.3724 -0.7535 -0.3289 0.2296 0.2420 0.2602 0.2293 0.2421 0.2604 3.6406 3.9584 3.6406 2.2296 0.9079 0.9031 0.9056 0.9080 0.9031 0.9055 3.6406 3.9584 3.6406 2.2296 0.9079 0.9031 0.9056 0.9080 0.9031 0.9055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9270 0.9144 0.9068 0.9178 0.9268 2.1557 0.9146 0.9067 0.9177 0 1 0 4 0 5 0 6 1 2 1 3 2 7 2 8 2 9 0.0000000 0 1 2 3 4 5 6 7 8 9 C C C O H H H H H H -0.753573 0.372382 -0.753524 -0.328860 0.229566 0.241990 0.260248 0.229295 0.242120 0.260356 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.1763 -286.7420 -284.1109 -284.1088 -31.4355 -23.4552 -21.6771 -16.4498 -14.3320 -14.1716 -14.0682 -12.5142 -12.3981 -11.8466 -10.9476 -8.2777 0.6705 3.7515 4.8623 5.4301 5.4537 5.7313 6.0416 6.7488 8.1287 9.8905 13.6556 13.9947 14.7131 15.4036 16.0512 17.3243 17.9679 18.8834 20.1848 23.0167 25.8734 26.5800 27.2780 27.6926 28.1742 29.0796 29.1487 30.8548 32.0446 32.8591 39.2353 39.4402 40.6383 48.3599 49.4283 50.3490 50.5686 50.8559 54.1157 55.9622 57.2247 58.7019 60.0372 61.0337 62.3836 64.3869 67.5182 69.2695 73.1790 76.5392 81.1830 84.0970 368.7536 377.5135 381.3849 698.8954 52.0315 AuxInfo=1/0/N:1,3,2,4/E:(1,2)/CRV:3.3,4.1/rA:10nCC3CO1HHHHHH/rB:s1;s2;s2;s1;s1;s1;s3;s3;s3;/rC:-1.2806,-.1078,.041;.0185,.572,-.3205;1.2708,-.1588,.1031;.0546,1.6253,-.9007;-1.2897,-.4025,1.0918;-1.392,-1.0264,-.5397;-2.1313,.5384,-.1613;1.2161,-1.2196,-.1459;1.3793,-.0986,1.1888;2.1541,.2778,-.3566; -192.74773117 119.81561337 -312.56334454 -498.06391817 185.50057364 -384.10027037 191.35253920 2.00729121 15.999989671958 15.999989671958 31.999979343915 -14.447900952111 -1.376484094722 -15.824385046833 -0.003316882 -0.003317066 -0.003317406 -0.003317859 -0.003317969 -0.003317878 -0.003317706 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.1841 -286.7429 -284.1115 -284.1092 -31.4408 -23.4556 -21.6734 -16.4467 -14.3317 -14.1815 -14.0650 -12.5072 -12.3938 -11.8497 -10.9660 -8.2787 0.6674 3.7296 4.8112 5.4660 5.5546 5.7914 6.0070 6.6547 8.1500 9.8644 13.5400 14.0314 14.6611 15.2650 16.0624 17.4189 18.1394 18.9755 20.1911 22.9689 25.8222 26.3700 27.4833 27.6727 28.1622 29.1177 29.1550 30.8193 32.0272 32.8350 39.3240 39.5151 40.5582 48.3777 49.4129 50.3393 50.6123 50.9049 54.1396 55.9652 57.2812 58.4597 59.9331 61.0778 62.2292 64.4199 67.7080 69.2364 73.1059 76.5358 81.1701 84.0835 368.7469 377.5964 381.3117 698.8724 0.0000000 0 1 2 3 4 5 6 7 8 9 C C C O H H H H H H -0.751332 0.370650 -0.751303 -0.328271 0.230719 0.239070 0.260222 0.229213 0.240588 0.260444 0 1 2 3 4 5 6 7 8 9 C C C O H H H H H H -0.397585 0.095123 -0.397853 -0.184484 0.143139 0.149217 0.149953 0.141668 0.150508 0.150314 0 1 2 3 4 5 6 7 8 9 C C C O H H H H H H 6.7513 5.6293 6.7513 8.3283 0.7693 0.7609 0.7398 0.7708 0.7594 0.7396 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.7513 0.3707 -0.7513 -0.3283 0.2307 0.2391 0.2602 0.2292 0.2406 0.2604 3.6389 3.9607 3.6388 2.2304 0.9076 0.9045 0.9058 0.9084 0.9039 0.9056 3.6389 3.9607 3.6388 2.2304 0.9076 0.9045 0.9058 0.9084 0.9039 0.9056 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9277 0.9133 0.9083 0.9183 0.9269 2.1566 0.9143 0.9076 0.9181 0 1 0 4 0 5 0 6 1 2 1 3 2 7 2 8 2 9 -0.003317633 -192.738421645098 -0.14752 0.11519 -0.03233 -4.48155 3.48407 -0.99748 2.49791 -1.94090 0.55701 1.14292 2.90508