Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F C C C C C C C O H H H H H 1 2 2 2 2 2 2 2 3 4 4 4 4 4 119.07270319999999 AuxInfo=1/0/N:6,5,7,4,8,3,2,1,9/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:14nFC3C3C3C3C3C3C3O1HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;/rC:2.7764,1.3539,.4242;2.3125,.0979,.3197;.8539,.0528,.1174;.251,-1.1979,-.005;-1.116,-1.2908,-.1936;-1.887,-.138,-.2607;-1.2896,1.1082,-.1411;.0788,1.2081,.0479;3.0576,-.8172,.3923;.8579,-2.0916,.0487;-1.5824,-2.262,-.2875;-2.9566,-.2119,-.407;-1.8912,2.0053,-.1951;.535,2.1832,.1398; 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 496 RIJ-ON(X) (HFX calculated with O(N)) on functions 496 RIJ-COSX (HFX calculated with COS-X)) on IntName C7FH5O_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 64 Dim 145 ENuc 405.4686547639 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 4.276e-04 Time for diagonalization 0.002 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 0.004 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 496 RIJ-ON(X) (HFX calculated with O(N)) on functions 496 RIJ-COSX (HFX calculated with COS-X)) on IntName C7FH5O_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 64 Dim 145 ENuc 405.4693890091 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 4.276e-04 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.004 sec 9 6 6 6 6 6 6 6 8 1 1 1 1 1 119.07270319999999 AuxInfo=1/0/N:6,5,7,4,8,3,2,1,9/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:14nFC3C3C3C3C3C3C3O1HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;/rC:2.7764,1.3539,.4242;2.3125,.0979,.3197;.8539,.0528,.1174;.251,-1.1979,-.005;-1.116,-1.2908,-.1936;-1.887,-.138,-.2607;-1.2896,1.1082,-.1411;.0788,1.2081,.0479;3.0576,-.8172,.3923;.8579,-2.0916,.0487;-1.5824,-2.262,-.2875;-2.9566,-.2119,-.407;-1.8912,2.0053,-.1951;.535,2.1832,.1398; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -443.894594966377 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F C C C C C C C O H H H H H -0.145497 0.219889 -0.116723 -0.088277 -0.131600 -0.106459 -0.132802 -0.098465 -0.139766 0.157786 0.143215 0.142762 0.142793 0.153145 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F C C C C C C C O H H H H H 9.2968 5.3455 6.1420 6.2280 6.2093 6.2110 6.2103 6.2414 8.3276 0.7408 0.7653 0.7652 0.7658 0.7511 9.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2968 0.6545 -0.1420 -0.2280 -0.2093 -0.2110 -0.2103 -0.2414 -0.3276 0.2592 0.2347 0.2348 0.2342 0.2489 1.1344 4.1284 3.7283 3.7712 3.7940 3.8060 3.7964 3.7912 2.3031 0.9058 0.9065 0.9063 0.9064 0.9106 1.1344 4.1284 3.7283 3.7712 3.7940 3.8060 3.7964 3.7912 2.3031 0.9058 0.9065 0.9063 0.9064 0.9106 -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 1.0087 1.0047 2.1260 1.3464 1.3542 1.4324 0.9031 1.4088 0.9165 1.4180 0.9158 1.4239 0.9159 0.9110 0 1 1 2 1 8 2 3 2 7 3 4 3 9 4 5 4 10 5 6 5 11 6 7 6 12 7 13 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F C C C C C C C O H H H H H -0.296778 0.654455 -0.141982 -0.228028 -0.209291 -0.210980 -0.210251 -0.241364 -0.327617 0.259201 0.234697 0.234798 0.234212 0.248928 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 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 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 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 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 0.0000 -683.6573 -530.9701 -288.9240 -285.2907 -285.0929 -285.0488 -285.0356 -284.9062 -284.8962 -37.4384 -32.3036 -26.8568 -24.0107 -23.5221 -20.5105 -19.3142 -18.4518 -17.3301 -15.6727 -15.6035 -15.4492 -14.4943 -14.4104 -13.8218 -12.9560 -12.4818 -11.8601 -11.7141 -11.4997 -10.0993 -8.7639 -8.6639 -1.2371 -0.0674 2.0922 3.4753 4.9946 5.1705 5.3239 5.7641 6.0642 6.6929 7.6232 8.0622 8.3696 8.7993 9.7184 10.8983 12.7959 12.9080 13.9994 14.9004 15.1499 15.3446 15.7401 16.1820 16.3981 16.5901 16.6398 16.8964 17.2050 18.3562 18.4199 18.9559 19.7545 20.0558 20.2459 24.6593 25.1573 25.1959 25.2851 25.9162 26.5495 27.1575 27.4584 28.1542 28.8724 29.2182 29.4803 29.7935 30.8143 31.8205 32.1022 32.6353 33.2434 34.5932 35.1399 35.3081 35.4714 36.6306 37.7515 38.7414 39.1637 39.8864 41.1112 41.4502 41.9310 42.5489 44.2974 47.2907 48.8273 49.4740 50.3963 50.8795 51.1014 52.7276 53.7480 55.6418 56.0090 56.7028 57.6989 57.9575 58.8663 59.3787 59.8114 60.1987 62.1821 63.5659 63.7045 64.1027 67.5417 68.4078 70.8373 71.4768 73.0335 74.1549 74.8059 75.1123 75.5658 77.0913 78.7493 81.6187 82.6179 84.8886 87.9902 94.8695 359.6561 370.5907 371.0533 380.7140 384.3414 385.8580 395.7415 700.1047 893.9560 119.07270319999999 AuxInfo=1/0/N:6,5,7,4,8,3,2,1,9/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1/rA:14nFC3C3C3C3C3C3C3O1HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;/rC:2.7764,1.3539,.424;2.3125,.0978,.3197;.8539,.0528,.1173;.251,-1.1979,-.0051;-1.116,-1.2907,-.1936;-1.8871,-.138,-.2607;-1.2896,1.1082,-.1411;.0788,1.208,.0479;3.0577,-.8171,.3925;.8578,-2.0916,.0487;-1.5824,-2.262,-.2876;-2.9567,-.2119,-.407;-1.8912,2.0053,-.195;.5349,2.1832,.1398; -443.91025721 405.46865476 -849.37891197 -1409.11636366 559.73745169 -884.74794816 440.83769095 2.00696984 32.000102226261 32.000102226261 64.000204452521 -31.491066412124 -2.838310098404 -34.329376510527 -0.007758599 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 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 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 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 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 0.0000 -683.6569 -530.9697 -288.9239 -285.2909 -285.0929 -285.0488 -285.0357 -284.9062 -284.8962 -37.4382 -32.3036 -26.8569 -24.0109 -23.5221 -20.5107 -19.3141 -18.4518 -17.3302 -15.6727 -15.6035 -15.4491 -14.4943 -14.4103 -13.8217 -12.9559 -12.4818 -11.8601 -11.7140 -11.4998 -10.0992 -8.7640 -8.6639 -1.2373 -0.0674 2.0923 3.4752 4.9946 5.1704 5.3239 5.7641 6.0642 6.6930 7.6232 8.0620 8.3695 8.7995 9.7184 10.8987 12.7958 12.9080 13.9994 14.9005 15.1500 15.3446 15.7399 16.1821 16.3981 16.5900 16.6398 16.8965 17.2050 18.3562 18.4197 18.9559 19.7545 20.0557 20.2462 24.6598 25.1575 25.1954 25.2851 25.9161 26.5494 27.1573 27.4583 28.1541 28.8726 29.2179 29.4805 29.7936 30.8145 31.8205 32.1021 32.6354 33.2435 34.5932 35.1400 35.3083 35.4717 36.6304 37.7516 38.7414 39.1638 39.8864 41.1112 41.4499 41.9312 42.5488 44.2973 47.2908 48.8276 49.4740 50.3969 50.8797 51.1016 52.7277 53.7484 55.6418 56.0092 56.7032 57.6981 57.9576 58.8661 59.3784 59.8114 60.1988 62.1821 63.5657 63.7049 64.1027 67.5420 68.4080 70.8375 71.4762 73.0338 74.1552 74.8058 75.1127 75.5651 77.0912 78.7494 81.6192 82.6185 84.8888 87.9915 94.8695 359.6561 370.5903 371.0532 380.7141 384.3411 385.8591 395.7413 700.1053 893.9564 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F C C C C C C C O H H H H H -0.296785 0.654443 -0.141975 -0.228016 -0.209290 -0.210988 -0.210251 -0.241366 -0.327614 0.259198 0.234697 0.234800 0.234216 0.248930 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F C C C C C C C O H H H H H -0.145506 0.219881 -0.116716 -0.088272 -0.131601 -0.106459 -0.132805 -0.098464 -0.139760 0.157786 0.143213 0.142765 0.142793 0.153146 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F C C C C C C C O H H H H H 9.2968 5.3456 6.1420 6.2280 6.2093 6.2110 6.2103 6.2414 8.3276 0.7408 0.7653 0.7652 0.7658 0.7511 9.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2968 0.6544 -0.1420 -0.2280 -0.2093 -0.2110 -0.2103 -0.2414 -0.3276 0.2592 0.2347 0.2348 0.2342 0.2489 1.1344 4.1285 3.7283 3.7712 3.7940 3.8060 3.7964 3.7912 2.3031 0.9058 0.9065 0.9063 0.9064 0.9106 1.1344 4.1285 3.7283 3.7712 3.7940 3.8060 3.7964 3.7912 2.3031 0.9058 0.9065 0.9063 0.9064 0.9106 -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 1.0087 1.0047 2.1260 1.3463 1.3542 1.4324 0.9031 1.4088 0.9165 1.4180 0.9158 1.4239 0.9159 0.9110 0 1 1 2 1 8 2 3 2 7 3 4 3 9 4 5 4 10 5 6 5 11 6 7 6 12 7 13 -0.007758585 -443.894595078764 -9.90294 8.41593 -1.48701 -1.93524 2.10905 0.17380 -1.41752 1.21966 -0.19787 1.51015 3.83850